smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019771799 539669056 /nfs/dbraw/zinc/66/90/56/539669056.db2.gz QNSRRUVYLNOULJ-INIZCTEOSA-N 1 0 361.398 2.221 50 30 FEEARO C=CCOc1ccccc1C(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000058202989 540833232 /nfs/dbraw/zinc/83/32/32/540833232.db2.gz JPUBPAHBFGZKOS-UHFFFAOYSA-N 1 0 366.465 2.328 50 30 FEEARO C[NH+](C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)Cc1ccccc1 ZINC000065975216 205363021 /nfs/dbraw/zinc/36/30/21/205363021.db2.gz XZKJBXGFGNJYJR-UHFFFAOYSA-N 1 0 357.479 2.452 50 30 FEEARO Cc1ccccc1C[N@@H+]1CC[C@H](Cn2ccc3[nH]c(=O)c(C#N)cc3c2=O)C1 ZINC000067563024 205375190 /nfs/dbraw/zinc/37/51/90/205375190.db2.gz HGEWPKDZIPKALT-INIZCTEOSA-N 1 0 374.444 2.392 50 30 FEEARO COC(C[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC ZINC000061992825 221138084 /nfs/dbraw/zinc/13/80/84/221138084.db2.gz VDNOZODENXPGDB-VEPVZFAASA-N 1 0 367.486 2.063 50 30 FEEARO C[N@@H+]1CCN(C[C@@H](O)COc2ccc(CC#N)cc2)[C@@H](c2ccccc2)C1 ZINC000022926880 523905633 /nfs/dbraw/zinc/90/56/33/523905633.db2.gz PYQHUAKAECCZRV-IFMALSPDSA-N 1 0 365.477 2.481 50 30 FEEARO Cn1c(Cn2cccn2)nnc1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000091616417 527070606 /nfs/dbraw/zinc/07/06/06/527070606.db2.gz QCNCUQNEDORRCA-UHFFFAOYSA-N 1 0 361.453 2.311 50 30 FEEARO C=CCn1c(C[N@H+]2CCC[C@H](c3nnc(CO)n3C)C2)nc2ccccc21 ZINC000215543833 548672535 /nfs/dbraw/zinc/67/25/35/548672535.db2.gz KNBNSGCVQHYYHT-HNNXBMFYSA-N 1 0 366.469 2.223 50 30 FEEARO N#CC1(c2ccccc2)CCN(C(=O)NCC[N@H+]2CCCC[C@H]2CO)CC1 ZINC000426485628 559735608 /nfs/dbraw/zinc/73/56/08/559735608.db2.gz MGUCKPGUIWJLGD-IBGZPJMESA-N 1 0 370.497 2.100 50 30 FEEARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cccc(-c3ccc(C#N)nc3)c2)C1 ZINC000426512309 559736433 /nfs/dbraw/zinc/73/64/33/559736433.db2.gz RGEDZEDXYOPVFW-INIZCTEOSA-N 1 0 364.449 2.318 50 30 FEEARO CN1CC[C@H]([N@H+](C)CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000426477193 570606405 /nfs/dbraw/zinc/60/64/05/570606405.db2.gz JQGRTPKUFIJVMV-IBGZPJMESA-N 1 0 354.498 2.096 50 30 FEEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+]CCCn2ccnc2)c1=O ZINC000012242436 539550940 /nfs/dbraw/zinc/55/09/40/539550940.db2.gz VWQOPJNBYVCGOR-UHFFFAOYSA-N 1 0 350.422 2.020 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000016599634 539634588 /nfs/dbraw/zinc/63/45/88/539634588.db2.gz JRDNKDXQNORWAG-IBGZPJMESA-N 1 0 366.465 2.215 50 30 FEEARO Cc1ccc(NC(=O)CC[NH+]2CCN(CC#N)CC2)cc1Br ZINC000020507139 539676112 /nfs/dbraw/zinc/67/61/12/539676112.db2.gz PJMCMOIBAWVWGD-UHFFFAOYSA-N 1 0 365.275 2.227 50 30 FEEARO CCCCCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C#N)cc1 ZINC000021534864 539684310 /nfs/dbraw/zinc/68/43/10/539684310.db2.gz GSEKYDGRBAQSEA-UHFFFAOYSA-N 1 0 356.470 2.013 50 30 FEEARO C[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[N@@H+]4CCC[C@@H]4C3)sc2C1 ZINC000023095830 539705971 /nfs/dbraw/zinc/70/59/71/539705971.db2.gz BQXPOWKWSSMFGL-UONOGXRCSA-N 1 0 358.511 2.463 50 30 FEEARO C=CCN1CC[C@@]2(CN(C(=O)NCc3ccccc3)CC[N@H+]2C)CCC1=O ZINC000091691573 542820349 /nfs/dbraw/zinc/82/03/49/542820349.db2.gz RAJWJJIANCFWCU-OAQYLSRUSA-N 1 0 370.497 2.081 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccccn1 ZINC000101094361 222261628 /nfs/dbraw/zinc/26/16/28/222261628.db2.gz ICCVGBHJEPMDAJ-BLGFXRMMSA-N 1 0 367.405 2.214 50 30 FEEARO C=CCN1CC[C@]2(CN(Cc3c[nH]c(CCCC)n3)CC[N@@H+]2C)CCC1=O ZINC000095368915 518869803 /nfs/dbraw/zinc/86/98/03/518869803.db2.gz QAOZYIDFCYNACC-NRFANRHFSA-N 1 0 373.545 2.437 50 30 FEEARO C=CCn1cc(C[NH2+]CCCNS(=O)(=O)c2ccc(C)cc2)c(C)n1 ZINC000055071304 519280343 /nfs/dbraw/zinc/28/03/43/519280343.db2.gz ASWVKVRCNQXLDA-UHFFFAOYSA-N 1 0 362.499 2.144 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 ZINC000020228955 524055677 /nfs/dbraw/zinc/05/56/77/524055677.db2.gz QTMCIGLERXDHCF-MRXNPFEDSA-N 1 0 355.394 2.205 50 30 FEEARO C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470623 525069128 /nfs/dbraw/zinc/06/91/28/525069128.db2.gz RVDYGOPAEPTUAN-DYESRHJHSA-N 1 0 364.445 2.467 50 30 FEEARO Cc1ccc(N(CCC#N)C(=O)CSc2nc(N)cc(N)[nH+]2)cc1C ZINC000012545650 539564354 /nfs/dbraw/zinc/56/43/54/539564354.db2.gz WXMFDCZKMKUTJA-UHFFFAOYSA-N 1 0 356.455 2.297 50 30 FEEARO CC[NH+]1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1 ZINC000035363914 539981313 /nfs/dbraw/zinc/98/13/13/539981313.db2.gz OURZJOAJOVHDAD-QEHOSYAESA-N 1 0 362.514 2.149 50 30 FEEARO NC(=O)c1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 ZINC000007739255 204305165 /nfs/dbraw/zinc/30/51/65/204305165.db2.gz CPLFKERRVACFPE-UHFFFAOYSA-O 1 0 358.727 2.384 50 30 FEEARO C=CCS(=O)(=O)N1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000095354706 542958232 /nfs/dbraw/zinc/95/82/32/542958232.db2.gz HJPTXEVDSFIJJA-IPMKNSEASA-N 1 0 362.495 2.073 50 30 FEEARO COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102718966 524168761 /nfs/dbraw/zinc/16/87/61/524168761.db2.gz TYVQNBVMZLINOZ-HVESIFNPSA-N 1 0 370.405 2.272 50 30 FEEARO N#Cc1ccc(N2CC[C@H](N3C[C@@H]4C[N@@H+]5CCCC[C@@H]5[C@H]4C3)C2=O)cc1 ZINC000252549665 549674106 /nfs/dbraw/zinc/67/41/06/549674106.db2.gz RPEDYSZQWSRKQG-FFGOWVMKSA-N 1 0 350.466 2.080 50 30 FEEARO Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3ccccc3)C(=O)N2)cc1 ZINC000020101139 539672703 /nfs/dbraw/zinc/67/27/03/539672703.db2.gz VWMDGVNRDRMONI-HNNXBMFYSA-N 1 0 364.409 2.254 50 30 FEEARO CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH3+])cc1 ZINC000022145326 539691731 /nfs/dbraw/zinc/69/17/31/539691731.db2.gz KCLDTLMPTVFCPQ-GOSISDBHSA-N 1 0 365.433 2.290 50 30 FEEARO Cc1ccccc1C[N@@H+]1CCCN(CC(=O)NC2(C#N)CCCC2)CC1 ZINC000030153901 539874914 /nfs/dbraw/zinc/87/49/14/539874914.db2.gz PWPITNSIABJZND-UHFFFAOYSA-N 1 0 354.498 2.455 50 30 FEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]Cc1cccc(OC)c1)C2 ZINC000019867983 203864485 /nfs/dbraw/zinc/86/44/85/203864485.db2.gz UNHRJGQWWLMNAZ-MRXNPFEDSA-N 1 0 368.481 2.427 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1 ZINC000004312211 204132388 /nfs/dbraw/zinc/13/23/88/204132388.db2.gz UGXIILQOJHPHIT-HVESIFNPSA-N 1 0 351.406 2.065 50 30 FEEARO N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2C[NH+]2CCCC2)cc1Cl ZINC000058181526 205255232 /nfs/dbraw/zinc/25/52/32/205255232.db2.gz GVLCWPOCXJUUGN-AWEZNQCLSA-N 1 0 353.875 2.461 50 30 FEEARO C[N@H+](CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1)C1CCCC1 ZINC000219069786 206378678 /nfs/dbraw/zinc/37/86/78/206378678.db2.gz NMPUJEFDXYABGS-RTBURBONSA-N 1 0 357.454 2.085 50 30 FEEARO C=CCN1CC2(CCC1=O)CC[NH+](C[C@H]1Cc3c(nc(C)nc3C)O1)CC2 ZINC000091691612 542820320 /nfs/dbraw/zinc/82/03/20/542820320.db2.gz OBUTUFXUZDKFAZ-QGZVFWFLSA-N 1 0 370.497 2.288 50 30 FEEARO C=CCN1CC[C@@]2(CN(C(=O)N(C)c3ccccc3)CC[N@@H+]2C)CCC1=O ZINC000091644968 542818202 /nfs/dbraw/zinc/81/82/02/542818202.db2.gz IZKKENYTPAZEIS-OAQYLSRUSA-N 1 0 370.497 2.428 50 30 FEEARO N#Cc1ccnc(N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)c1 ZINC000071419262 136139041 /nfs/dbraw/zinc/13/90/41/136139041.db2.gz UUAVXUDLVUCXSQ-GOSISDBHSA-N 1 0 367.497 2.256 50 30 FEEARO C#CCOc1ccc(F)cc1NC(=O)NC1CC[NH+](C[C@H](O)CC)CC1 ZINC000095996554 542986200 /nfs/dbraw/zinc/98/62/00/542986200.db2.gz XWAVOEXRXGESED-MRXNPFEDSA-N 1 0 363.433 2.195 50 30 FEEARO N#Cc1c(N)nc2c(c1N)c(=[NH2+])sc1c2[C@@H](c2ccccc2)CC(=O)N1 ZINC000100949191 543026461 /nfs/dbraw/zinc/02/64/61/543026461.db2.gz DKEHVXLGLYZRNF-SECBINFHSA-N 1 0 362.418 2.286 50 30 FEEARO C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)/C=C/c2ccco2)CC1 ZINC000003192827 525357617 /nfs/dbraw/zinc/35/76/17/525357617.db2.gz AUQJRKWHTYLFER-CMDGGOBGSA-O 1 0 372.420 2.359 50 30 FEEARO C=CCN1CC[C@]2(CN(c3ncnc4sccc43)CC[N@H+]2C)CCC1=O ZINC000092037825 534853140 /nfs/dbraw/zinc/85/31/40/534853140.db2.gz NSRCILWOGHZJAK-IBGZPJMESA-N 1 0 371.510 2.380 50 30 FEEARO COc1nccc(N2CCC(c3nccn3CC[NH+](C)C)CC2)c1C#N ZINC000091441442 537145079 /nfs/dbraw/zinc/14/50/79/537145079.db2.gz INRJZBKKTOOBCD-UHFFFAOYSA-N 1 0 354.458 2.104 50 30 FEEARO C#CCN1CCCC[C@H]1C(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1 ZINC000230085678 548757724 /nfs/dbraw/zinc/75/77/24/548757724.db2.gz QDQJSSPCZBFLIG-BEFAXECRSA-N 1 0 361.436 2.395 50 30 FEEARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000584892512 571314805 /nfs/dbraw/zinc/31/48/05/571314805.db2.gz ALBSUNJZJFXTKQ-OALUTQOASA-N 1 0 370.497 2.361 50 30 FEEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCC[C@H](N3CCCC3=O)C2)cc1 ZINC000071762551 541771208 /nfs/dbraw/zinc/77/12/08/541771208.db2.gz YOEWVAAWGPVUQF-SFHVURJKSA-N 1 0 354.454 2.364 50 30 FEEARO COC(=O)C(=CNNc1[nH+]cc(C(F)(F)F)cc1Cl)n1cncn1 ZINC000005700495 204221833 /nfs/dbraw/zinc/22/18/33/204221833.db2.gz ZCUVHUBAGDNGDM-XFOZMLDISA-N 1 0 362.699 2.157 50 30 FEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019771801 204706986 /nfs/dbraw/zinc/70/69/86/204706986.db2.gz QNSRRUVYLNOULJ-MRXNPFEDSA-N 1 0 361.398 2.221 50 30 FEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019794690 204709868 /nfs/dbraw/zinc/70/98/68/204709868.db2.gz MKCHLZOISJTFDG-MRXNPFEDSA-N 1 0 361.398 2.221 50 30 FEEARO N#Cc1cccnc1N1CCC([NH2+][C@H]2CCC(=O)N(CC3CC3)CC2)CC1 ZINC000067871756 205398801 /nfs/dbraw/zinc/39/88/01/205398801.db2.gz ZNKFECHPNNWTAM-SFHVURJKSA-N 1 0 367.497 2.303 50 30 FEEARO C[C@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000237478969 206105342 /nfs/dbraw/zinc/10/53/42/206105342.db2.gz ZDQIOAVQOFWYCB-CMPLNLGQSA-N 1 0 361.389 2.325 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 ZINC000005576872 206197621 /nfs/dbraw/zinc/19/76/21/206197621.db2.gz KEVUIYWPXNACFT-GROYHEBESA-N 1 0 369.396 2.204 50 30 FEEARO C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@@H]([NH3+])c1ccccc1)CC2 ZINC000091486966 518857615 /nfs/dbraw/zinc/85/76/15/518857615.db2.gz AFYMSNHPXUFVAS-GOSISDBHSA-N 1 0 355.482 2.494 50 30 FEEARO CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(C)c(C)c2)[nH]c1=O ZINC000006089283 520716207 /nfs/dbraw/zinc/71/62/07/520716207.db2.gz KJVLADQIRDCHIO-UHFFFAOYSA-N 1 0 371.441 2.249 50 30 FEEARO C[C@@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000269638604 525020820 /nfs/dbraw/zinc/02/08/20/525020820.db2.gz NKNMQSSUQGBTIT-QMTHXVAHSA-N 1 0 361.389 2.467 50 30 FEEARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000104858869 526040659 /nfs/dbraw/zinc/04/06/59/526040659.db2.gz MQPKVVRHFFAPAD-AUUYWEPGSA-N 1 0 352.442 2.069 50 30 FEEARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cccc(-c3ccc(C#N)nc3)c2)C1 ZINC000426512310 559736442 /nfs/dbraw/zinc/73/64/42/559736442.db2.gz RGEDZEDXYOPVFW-MRXNPFEDSA-N 1 0 364.449 2.318 50 30 FEEARO C=CCN1C[C@@H](C)N(C(=O)c2cccc(OC)c2OCCC[NH3+])C[C@H]1C ZINC000426387869 571218367 /nfs/dbraw/zinc/21/83/67/571218367.db2.gz NEVMNVIYOSNRIR-HZPDHXFCSA-N 1 0 361.486 2.144 50 30 FEEARO C[NH+](C)[C@H]1CN(C(=O)c2ccc(-c3ccc(F)c(C#N)c3)cc2)C[C@@H]1O ZINC000426373873 571322009 /nfs/dbraw/zinc/32/20/09/571322009.db2.gz WAOMVUBVXPIKNT-OALUTQOASA-N 1 0 353.397 2.111 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000019884324 539670629 /nfs/dbraw/zinc/67/06/29/539670629.db2.gz UNZDTJNIIQYUEC-QGZVFWFLSA-N 1 0 351.406 2.222 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1 ZINC000020229632 539673203 /nfs/dbraw/zinc/67/32/03/539673203.db2.gz JINPLNPDOZVUIM-KRWDZBQOSA-N 1 0 351.406 2.222 50 30 FEEARO O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)NCc1ccccc1 ZINC000021658133 539685622 /nfs/dbraw/zinc/68/56/22/539685622.db2.gz OAWFWEQKZSJOQD-UHFFFAOYSA-O 1 0 360.437 2.221 50 30 FEEARO N#Cc1ccccc1NC(=O)C(=O)NCC1CC[NH+](Cc2ccco2)CC1 ZINC000023127473 539706674 /nfs/dbraw/zinc/70/66/74/539706674.db2.gz REHYUAUGOUBETI-UHFFFAOYSA-N 1 0 366.421 2.118 50 30 FEEARO CN(CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C#N)cn1 ZINC000040158101 540008467 /nfs/dbraw/zinc/00/84/67/540008467.db2.gz CJZHLGRPAHUTBN-UHFFFAOYSA-N 1 0 363.465 2.170 50 30 FEEARO C=CCn1c2ccccc2nc1CN1CCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067675461 541498090 /nfs/dbraw/zinc/49/80/90/541498090.db2.gz UPNKTPUNGYEQCS-UHFFFAOYSA-N 1 0 353.514 2.434 50 30 FEEARO COCCNc1nc(C)nc2c1CC[N@H+](Cc1ccccc1C#N)CC2 ZINC000072411513 541807100 /nfs/dbraw/zinc/80/71/00/541807100.db2.gz NIGANLUJFUKKRL-UHFFFAOYSA-N 1 0 351.454 2.316 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccco1 ZINC000005576915 204215848 /nfs/dbraw/zinc/21/58/48/204215848.db2.gz OWKPLIOSYLPVBE-UYTDBDHRSA-N 1 0 358.369 2.402 50 30 FEEARO N#Cc1ccc(OC[C@@H](O)C[NH2+]C[C@H](c2ccco2)N2CCCC2)cc1 ZINC000040160695 205062168 /nfs/dbraw/zinc/06/21/68/205062168.db2.gz PVOVAMGOJIXORH-PKOBYXMFSA-N 1 0 355.438 2.318 50 30 FEEARO N#Cc1cc2c(ccn(CC[C@H]3CC[N@H+](Cc4ccccc4)C3)c2=O)[nH]c1=O ZINC000067562078 205374566 /nfs/dbraw/zinc/37/45/66/205374566.db2.gz VSNMSDHXDLMQRO-QGZVFWFLSA-N 1 0 374.444 2.474 50 30 FEEARO C[N@H+](CCN(CC(=O)NCC#N)Cc1ccccc1)Cc1ccccc1 ZINC000075104882 542152683 /nfs/dbraw/zinc/15/26/83/542152683.db2.gz VTAWIICTXMHMLT-UHFFFAOYSA-N 1 0 350.466 2.260 50 30 FEEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2ccc(OCC(N)=O)c(Cl)c2)C1 ZINC000091998053 542836016 /nfs/dbraw/zinc/83/60/16/542836016.db2.gz UAYILQCQUAXTHI-SFHVURJKSA-N 1 0 352.862 2.355 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccco1 ZINC000101094404 543026507 /nfs/dbraw/zinc/02/65/07/543026507.db2.gz ZABTXXOBJAWKDY-OZSKJFCKSA-N 1 0 356.378 2.412 50 30 FEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccccc2[N+](=O)[O-])cc1OC ZINC000004866825 523865658 /nfs/dbraw/zinc/86/56/58/523865658.db2.gz XDEYOLMUITUSPB-UHFFFAOYSA-N 1 0 359.338 2.284 50 30 FEEARO O=C(CC1=C(c2ccccc2)CCC1=O)NCc1cc2n(n1)CCC[NH2+]C2 ZINC000082146098 526335760 /nfs/dbraw/zinc/33/57/60/526335760.db2.gz GMXSFTRSUYRIRN-UHFFFAOYSA-N 1 0 364.449 2.199 50 30 FEEARO CC(=O)Nc1ccc(/C=N/N=C/c2cn(O)c3ccccc3[n+]2=O)cc1 ZINC000367628678 556100571 /nfs/dbraw/zinc/10/05/71/556100571.db2.gz UJZSXJKIHSNUQA-RGVLZGJSSA-O 1 0 350.358 2.205 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1 ZINC000019884644 539671068 /nfs/dbraw/zinc/67/10/68/539671068.db2.gz HQPHMPDOVJJLHU-HNNXBMFYSA-N 1 0 357.435 2.283 50 30 FEEARO OCC#Cc1ccc(C[N@@H+]2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)cc1 ZINC000065385717 541235784 /nfs/dbraw/zinc/23/57/84/541235784.db2.gz HBAUBMKQHIHXJY-VQTJNVASSA-N 1 0 365.429 2.110 50 30 FEEARO N#Cc1ccc(OC[C@H](O)C[NH2+]C[C@H](c2ccco2)N2CCCC2)cc1 ZINC000040160697 205061202 /nfs/dbraw/zinc/06/12/02/205061202.db2.gz PVOVAMGOJIXORH-IEBWSBKVSA-N 1 0 355.438 2.318 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccncc1 ZINC000104232167 206238775 /nfs/dbraw/zinc/23/87/75/206238775.db2.gz KAFJCRVCMYAPAS-DPEHCCBOSA-N 1 0 357.435 2.126 50 30 FEEARO CCN1CC[C@@]2(CN(c3nc(C)cc(C)c3C#N)CC[N@@H+]2C)CCC1=O ZINC000095375882 132209276 /nfs/dbraw/zinc/20/92/76/132209276.db2.gz HIVKRZMNHDLLMA-HXUWFJFHSA-N 1 0 355.486 2.093 50 30 FEEARO C[C@@H](NC(=O)CC[NH+]1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1 ZINC000060481041 136132348 /nfs/dbraw/zinc/13/23/48/136132348.db2.gz UDSJIPWPSHPPFZ-QGZVFWFLSA-N 1 0 363.465 2.343 50 30 FEEARO COCC[N@@H+]1CCC[C@@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000097772980 543016073 /nfs/dbraw/zinc/01/60/73/543016073.db2.gz ZIGKJRQOUIPOMI-GOSISDBHSA-N 1 0 355.482 2.429 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccccc1 ZINC000102485649 543071027 /nfs/dbraw/zinc/07/10/27/543071027.db2.gz BNQCZYKCNNCXTP-SELCWUDQSA-N 1 0 365.433 2.455 50 30 FEEARO C=CC[N@@H+](CCOc1ccc(S(N)(=O)=O)cc1)Cc1cccs1 ZINC000027364066 518775269 /nfs/dbraw/zinc/77/52/69/518775269.db2.gz IDZHYPCIGNKWDG-UHFFFAOYSA-N 1 0 352.481 2.463 50 30 FEEARO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH2+]CC2)C1=O ZINC000299755771 519340168 /nfs/dbraw/zinc/34/01/68/519340168.db2.gz DIYQIPSGHJHBLO-NRFANRHFSA-N 1 0 353.466 2.323 50 30 FEEARO [NH2+]=C(Cc1ccc(-c2csnn2)cc1)NOC(=O)c1ccc([N+](=O)[O-])o1 ZINC000012368881 539557562 /nfs/dbraw/zinc/55/75/62/539557562.db2.gz QQKXPAQEXNHFGY-UHFFFAOYSA-N 1 0 373.350 2.378 50 30 FEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]C1CCCCC1)C2 ZINC000014755399 203857798 /nfs/dbraw/zinc/85/77/98/203857798.db2.gz KMMGVPRHCSIOJB-QGZVFWFLSA-N 1 0 372.513 2.321 50 30 FEEARO CCOC(=O)[C@]1(CCC(C)C)C[C@@](C)(C(=O)C[n+]2ccccc2)OC1=O ZINC000001743557 204018514 /nfs/dbraw/zinc/01/85/14/204018514.db2.gz CDQRNCFTFIEAEK-PMACEKPBSA-N 1 0 362.446 2.235 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1 ZINC000005799896 204226370 /nfs/dbraw/zinc/22/63/70/204226370.db2.gz QQUMZYCTMGUMCU-HVESIFNPSA-N 1 0 369.396 2.204 50 30 FEEARO Cc1ccc(C#N)c(N2CCC3(CCC(=O)N([C@H]4CC[N@@H+](C)C4)C3)CC2)n1 ZINC000091914711 132204616 /nfs/dbraw/zinc/20/46/16/132204616.db2.gz JLURYLZGWXTRJM-SFHVURJKSA-N 1 0 367.497 2.175 50 30 FEEARO CCC[C@H]1C[N@@H+](C2CCN(C(C)=O)CC2)C[C@@H]1Nc1ncccc1C#N ZINC000091547695 542812546 /nfs/dbraw/zinc/81/25/46/542812546.db2.gz UYSLSLWCLANLNS-HKUYNNGSSA-N 1 0 355.486 2.477 50 30 FEEARO N#CC1(C(=O)N[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2C2CC2)CCOCC1 ZINC000091876729 542830060 /nfs/dbraw/zinc/83/00/60/542830060.db2.gz HZAFVVIXXHITOY-MOPGFXCFSA-N 1 0 353.466 2.334 50 30 FEEARO C[NH+]1CCN(C[C@H](C#N)[C@@H](O)c2cc(-c3ccccc3Cl)on2)CC1 ZINC000096316077 542998109 /nfs/dbraw/zinc/99/81/09/542998109.db2.gz SPNKJTWDXPBXOO-SCLBCKFNSA-N 1 0 360.845 2.416 50 30 FEEARO C=CC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O ZINC000252461274 519120714 /nfs/dbraw/zinc/12/07/14/519120714.db2.gz LSVIWPNZJIGKRQ-KOOTVNFASA-N 1 0 367.513 2.255 50 30 FEEARO COc1ccc(CN2CCn3nc(C#N)cc3C2)cc1C[NH+]1CCCC1 ZINC000670465104 571358433 /nfs/dbraw/zinc/35/84/33/571358433.db2.gz RNNKPGIVGHSJPQ-UHFFFAOYSA-N 1 0 351.454 2.375 50 30 FEEARO Cc1ccc(NC(=O)C[NH2+]CCCCCc2[nH]nc(N)c2C#N)cc1C ZINC000006908840 539440988 /nfs/dbraw/zinc/44/09/88/539440988.db2.gz ULDVJVIHCKMRDC-UHFFFAOYSA-N 1 0 354.458 2.422 50 30 FEEARO CN(C)[C@H](C[NH2+]C[C@@H](O)COc1ccc(CC#N)cc1)c1ccccc1 ZINC000023248933 539710794 /nfs/dbraw/zinc/71/07/94/539710794.db2.gz GLWZIPRRGNMAPD-TZIWHRDSSA-N 1 0 353.466 2.385 50 30 FEEARO CCCn1cnnc1C[NH2+]C1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000095381166 132209523 /nfs/dbraw/zinc/20/95/23/132209523.db2.gz JGXZVPYEVZGXFL-UHFFFAOYSA-N 1 0 353.474 2.330 50 30 FEEARO C[NH+]1CCN(C[C@@H](C#N)[C@H](O)c2cc(-c3ccccc3Cl)on2)CC1 ZINC000096316074 542997551 /nfs/dbraw/zinc/99/75/51/542997551.db2.gz SPNKJTWDXPBXOO-ACJLOTCBSA-N 1 0 360.845 2.416 50 30 FEEARO N#Cc1ccc(C2(C(=O)NC3CC[NH+]([C@@H]4CCCC[C@@H]4O)CC3)CC2)cc1 ZINC000188745286 328107993 /nfs/dbraw/zinc/10/79/93/328107993.db2.gz XNKBXZLTPDJWKI-UXHICEINSA-N 1 0 367.493 2.474 50 30 FEEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC(C)C ZINC000032777042 519175662 /nfs/dbraw/zinc/17/56/62/519175662.db2.gz NUGBHHKWIRAHGW-UHFFFAOYSA-N 1 0 351.520 2.109 50 30 FEEARO C=C[C@]12C=CC[N@@H+]3CC[C@@]4(c5ccccc5NC(=O)[C@@]4(C(=O)OC)C1)[C@@H]32 ZINC000033807689 519305077 /nfs/dbraw/zinc/30/50/77/519305077.db2.gz JTSSMMKHJYRYEG-VRXWPRPYSA-N 1 0 350.418 2.256 50 30 FEEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H]2CCc3ccccc32)CC1 ZINC000242304995 519809004 /nfs/dbraw/zinc/80/90/04/519809004.db2.gz YTXTWHVHBBVZSB-PMACEKPBSA-N 1 0 354.498 2.298 50 30 FEEARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000104858866 526035334 /nfs/dbraw/zinc/03/53/34/526035334.db2.gz MQPKVVRHFFAPAD-IFXJQAMLSA-N 1 0 352.442 2.069 50 30 FEEARO N#Cc1cc(N2CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C2)ccn1 ZINC000286055395 551843617 /nfs/dbraw/zinc/84/36/17/551843617.db2.gz CFZYLWNGZPHSHM-GOSISDBHSA-N 1 0 362.481 2.387 50 30 FEEARO CCn1cc(C[N@H+](C)CCNc2cc([C@H]3CCOC3)ncn2)cc1C#N ZINC000299793888 553616008 /nfs/dbraw/zinc/61/60/08/553616008.db2.gz JENWAGVBJYJNAO-INIZCTEOSA-N 1 0 354.458 2.217 50 30 FEEARO N#Cc1cc2n(n1)CCN(C(=O)N[C@H]1CCC[N@H+](Cc3cccs3)C1)C2 ZINC000584884328 570713359 /nfs/dbraw/zinc/71/33/59/570713359.db2.gz FEENLUXSHHDBAL-AWEZNQCLSA-N 1 0 370.482 2.006 50 30 FEEARO COc1c(Br)cc(Br)cc1C=NNC(N)=[NH2+] ZINC000001410725 539341954 /nfs/dbraw/zinc/34/19/54/539341954.db2.gz PBHRYVPESUELQO-LNKIKWGQSA-N 1 0 350.014 2.037 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000005799828 539417774 /nfs/dbraw/zinc/41/77/74/539417774.db2.gz XGIWDOYBAWWNRQ-SELCWUDQSA-N 1 0 365.433 2.455 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccncc1 ZINC000006812672 539437994 /nfs/dbraw/zinc/43/79/94/539437994.db2.gz RYCWTTULHGURQU-UYTDBDHRSA-N 1 0 355.394 2.048 50 30 FEEARO CN1C(=O)C(=C(N)NOCc2c(F)cccc2Cl)C(=[NH2+])C12CCCC2 ZINC000058370807 540841285 /nfs/dbraw/zinc/84/12/85/540841285.db2.gz MJCCJHBUXNDCBD-UHFFFAOYSA-N 1 0 366.824 2.266 50 30 FEEARO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCC(C)(C)C[NH+](C)C ZINC000032806228 208045959 /nfs/dbraw/zinc/04/59/59/208045959.db2.gz VGRRGSAPQNBOAW-ZDUSSCGKSA-N 1 0 355.442 2.410 50 30 FEEARO Cc1ccc(C#N)c(N2CCC3(CCC(=O)N([C@@H]4CC[N@@H+](C)C4)C3)CC2)n1 ZINC000091914710 132204736 /nfs/dbraw/zinc/20/47/36/132204736.db2.gz JLURYLZGWXTRJM-GOSISDBHSA-N 1 0 367.497 2.175 50 30 FEEARO N#Cc1cccnc1N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058217739 136131095 /nfs/dbraw/zinc/13/10/95/136131095.db2.gz JLHVULLCNDOGFP-GOSISDBHSA-N 1 0 362.481 2.387 50 30 FEEARO COc1ccc(O[C@@H](C)C(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005014229 263337749 /nfs/dbraw/zinc/33/77/49/263337749.db2.gz DDXBSLCUHFIWHZ-NSHDSACASA-N 1 0 359.338 2.234 50 30 FEEARO C=CC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O ZINC000252461273 519120562 /nfs/dbraw/zinc/12/05/62/519120562.db2.gz LSVIWPNZJIGKRQ-ALHOSYKFSA-N 1 0 367.513 2.255 50 30 FEEARO COc1ccc2c3c1O[C@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](C#N)C2 ZINC000252489674 549668830 /nfs/dbraw/zinc/66/88/30/549668830.db2.gz JWGQNJUNBCBJCO-ZDGIKXPOSA-N 1 0 364.445 2.439 50 30 FEEARO COc1ccccc1[C@@H](C#N)NC(=O)c1cnc(C2CC[NH+](C)CC2)[nH]1 ZINC000685942069 571101756 /nfs/dbraw/zinc/10/17/56/571101756.db2.gz MROSZJQDSHLXIC-OAHLLOKOSA-N 1 0 353.426 2.222 50 30 FEEARO N#Cc1ccc(N2CCN(C(=O)NCCC[NH+]3CCCCC3)CC2)cc1 ZINC000584904137 571203696 /nfs/dbraw/zinc/20/36/96/571203696.db2.gz LFSQGVJIOJXYNL-UHFFFAOYSA-N 1 0 355.486 2.266 50 30 FEEARO CCOC(=O)[C@@]1(CCC(C)C)C[C@@](C)(C(=O)C[n+]2ccccc2)OC1=O ZINC000001743554 539342868 /nfs/dbraw/zinc/34/28/68/539342868.db2.gz CDQRNCFTFIEAEK-VQTJNVASSA-N 1 0 362.446 2.235 50 30 FEEARO C[NH+]1CCN(c2ccc(NC(=O)COc3ccccc3C#N)cc2)CC1 ZINC000007105390 539447601 /nfs/dbraw/zinc/44/76/01/539447601.db2.gz CLTDJGPTIVVWGG-UHFFFAOYSA-N 1 0 350.422 2.328 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccs1 ZINC000013689223 539590842 /nfs/dbraw/zinc/59/08/42/539590842.db2.gz OFDQKMKJJGDCPA-OAHLLOKOSA-N 1 0 374.466 2.228 50 30 FEEARO C[C@@H]1C[NH+](CCCNC(=O)CSCc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000040120885 208232095 /nfs/dbraw/zinc/23/20/95/208232095.db2.gz XXJRQJZPQJPZDI-HZPDHXFCSA-N 1 0 361.511 2.407 50 30 FEEARO N#Cc1ccnc(N2CCC([N@@H+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c1 ZINC000071419260 136139105 /nfs/dbraw/zinc/13/91/05/136139105.db2.gz UUAVXUDLVUCXSQ-SFHVURJKSA-N 1 0 367.497 2.256 50 30 FEEARO COc1ccc(CC(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000005101390 523912995 /nfs/dbraw/zinc/91/29/95/523912995.db2.gz QZOGPQHYHOXYBW-UHFFFAOYSA-N 1 0 373.365 2.213 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 ZINC000004326104 524054238 /nfs/dbraw/zinc/05/42/38/524054238.db2.gz QGRYBEQHRKJXKT-SELCWUDQSA-N 1 0 365.433 2.455 50 30 FEEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@@H+]3CCCC[C@H]3CO)C(=O)O[C@@H]1C2 ZINC000252695146 525347247 /nfs/dbraw/zinc/34/72/47/525347247.db2.gz VQSWXEJDECKEJC-QPZSCLIPSA-N 1 0 363.498 2.360 50 30 FEEARO N#Cc1cccnc1N[C@H]1C[N@@H+](CC(=O)N2CCCCC2)C[C@@H]1C1CC1 ZINC000091656664 526755023 /nfs/dbraw/zinc/75/50/23/526755023.db2.gz SGVRLYSIMWKLFV-MSOLQXFVSA-N 1 0 353.470 2.088 50 30 FEEARO CC(C)(O)C#Cc1cccc(C(=O)N2CCCO[C@H](C[NH+]3CCCC3)C2)c1 ZINC000216160468 548675385 /nfs/dbraw/zinc/67/53/85/548675385.db2.gz CBIQPYRQHXZAJZ-HXUWFJFHSA-N 1 0 370.493 2.136 50 30 FEEARO C[C@H]1C[N@H+](Cc2ccccc2)CCCN1C(=O)NCCc1ccn(C)n1 ZINC000329514584 553960768 /nfs/dbraw/zinc/96/07/68/553960768.db2.gz LXRSWUKYBQSYFS-KRWDZBQOSA-N 1 0 355.486 2.473 50 30 FEEARO O=C(N[C@@H]1CCO[C@H](C2CC2)C1)N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000329618151 553976928 /nfs/dbraw/zinc/97/69/28/553976928.db2.gz LVKJGMJILBMNDQ-MOPGFXCFSA-N 1 0 365.518 2.292 50 30 FEEARO C=CCn1c(S[C@@H](C)C(=O)NC(C)(C)C)nnc1C1CC[NH2+]CC1 ZINC000426701568 559740598 /nfs/dbraw/zinc/74/05/98/559740598.db2.gz GWQHIAVTGFKOTJ-LBPRGKRZSA-N 1 0 351.520 2.326 50 30 FEEARO N#Cc1ccc(C[NH2+][C@H]2COC[C@H]2Oc2cn[nH]c2)c(C(F)(F)F)c1 ZINC000685941204 571100520 /nfs/dbraw/zinc/10/05/20/571100520.db2.gz UZVSLWCLIBNSFP-LSDHHAIUSA-N 1 0 352.316 2.236 50 30 FEEARO COc1ccc(C2[C@@H](OC)N(O)[C@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000007813308 539467899 /nfs/dbraw/zinc/46/78/99/539467899.db2.gz LOAJGWMQBKWIDB-RTBURBONSA-N 1 0 356.378 2.271 50 30 FEEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCO)CC1 ZINC000019594234 539663337 /nfs/dbraw/zinc/66/33/37/539663337.db2.gz LZKQKMNFXONPRO-UHFFFAOYSA-N 1 0 363.465 2.344 50 30 FEEARO COc1c2c(cc3c1[C@@H](C/C(CCn1cccn1)=N/O)[N@H+](C)CC3)OCO2 ZINC000036025450 207260915 /nfs/dbraw/zinc/26/09/15/207260915.db2.gz QGFSLBRAWVJUHB-HFITWMCCSA-N 1 0 372.425 2.460 50 30 FEEARO CS(=O)(=O)c1ccc(-c2cc(C3CC[NH2+]CC3)c(C#N)c(N)n2)cc1 ZINC000071735863 208770341 /nfs/dbraw/zinc/77/03/41/208770341.db2.gz SLVPSFOIWUYPIE-UHFFFAOYSA-N 1 0 356.451 2.073 50 30 FEEARO C=CCN1CC[C@]2(CN(Cc3ccc(CC)cn3)CC[N@@H+]2C)CCC1=O ZINC000092036875 542840630 /nfs/dbraw/zinc/84/06/30/542840630.db2.gz JYIVXSJXFLDAAC-NRFANRHFSA-N 1 0 356.514 2.329 50 30 FEEARO Cc1ccc(C#N)c(N2CCC([N@@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)n1 ZINC000071405881 136138991 /nfs/dbraw/zinc/13/89/91/136138991.db2.gz BBCWEGDHUIWMSB-QGZVFWFLSA-N 1 0 367.497 2.221 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccc1F ZINC000008737955 521755480 /nfs/dbraw/zinc/75/54/80/521755480.db2.gz OTLPNUKPYLNKEA-UYTDBDHRSA-N 1 0 358.369 2.402 50 30 FEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1 ZINC000102508919 525944144 /nfs/dbraw/zinc/94/41/44/525944144.db2.gz ZBKHFSVZENPVEG-SELCWUDQSA-N 1 0 365.433 2.373 50 30 FEEARO N#Cc1cc(N2CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C2)ccn1 ZINC000286055397 551843700 /nfs/dbraw/zinc/84/37/00/551843700.db2.gz CFZYLWNGZPHSHM-SFHVURJKSA-N 1 0 362.481 2.387 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccncc1 ZINC000005576920 539412841 /nfs/dbraw/zinc/41/28/41/539412841.db2.gz KEVUIYWPXNACFT-HVESIFNPSA-N 1 0 369.396 2.204 50 30 FEEARO C=C[C@](C)(CO)[N@@H+]1CCCN(c2ccc(NC(=O)c3ccco3)cn2)CC1 ZINC000034682334 539976683 /nfs/dbraw/zinc/97/66/83/539976683.db2.gz WPYDAPIVBLYNBB-HXUWFJFHSA-N 1 0 370.453 2.376 50 30 FEEARO Cn1c(Cn2ccnc2)nnc1[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000095378809 209039222 /nfs/dbraw/zinc/03/92/22/209039222.db2.gz FSOHKIPFDRHGLG-GOSISDBHSA-N 1 0 361.453 2.311 50 30 FEEARO N#Cc1cccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)n1 ZINC000071730320 136139857 /nfs/dbraw/zinc/13/98/57/136139857.db2.gz AEWFCGGPMNVFHT-QGZVFWFLSA-N 1 0 367.497 2.256 50 30 FEEARO CCC[C@H]1C[N@H+](Cc2cccnc2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000091997162 521220991 /nfs/dbraw/zinc/22/09/91/521220991.db2.gz DQDKOTSNNRLBEQ-ROUUACIJSA-N 1 0 356.470 2.119 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccncc1 ZINC000019883456 524055556 /nfs/dbraw/zinc/05/55/56/524055556.db2.gz IISWWMDQMFDNHH-INIZCTEOSA-N 1 0 355.394 2.205 50 30 FEEARO Cc1c(C[N@H+](C)CCNc2cc([C@@H]3CCOC3)ncn2)cc(C#N)n1C ZINC000299796618 553615870 /nfs/dbraw/zinc/61/58/70/553615870.db2.gz NHBMODHSPHSBRX-OAHLLOKOSA-N 1 0 354.458 2.043 50 30 FEEARO CCn1cc(C[N@H+](C)CCNc2cc([C@@H]3CCOC3)ncn2)cc1C#N ZINC000299793898 553615942 /nfs/dbraw/zinc/61/59/42/553615942.db2.gz JENWAGVBJYJNAO-MRXNPFEDSA-N 1 0 354.458 2.217 50 30 FEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]C1CCCCC1)C2 ZINC000014755397 539604835 /nfs/dbraw/zinc/60/48/35/539604835.db2.gz KMMGVPRHCSIOJB-KRWDZBQOSA-N 1 0 372.513 2.321 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccco1 ZINC000020218971 539673334 /nfs/dbraw/zinc/67/33/34/539673334.db2.gz SUCKIQJCHWXLRU-WSGOMPJLSA-N 1 0 356.378 2.412 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 ZINC000020229634 539673535 /nfs/dbraw/zinc/67/35/35/539673535.db2.gz JINPLNPDOZVUIM-QGZVFWFLSA-N 1 0 351.406 2.222 50 30 FEEARO COc1ccccc1-n1cc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cn1 ZINC000071762918 541771313 /nfs/dbraw/zinc/77/13/13/541771313.db2.gz MLUQIPDQNBYQAC-ZDUSSCGKSA-N 1 0 360.421 2.213 50 30 FEEARO CCN(CC)c1ccc([P+](C)(N2CCOCC2)N2CCOCC2)cc1 ZINC000005311848 207093143 /nfs/dbraw/zinc/09/31/43/207093143.db2.gz APUIEKGKFFBLDO-UHFFFAOYSA-N 1 0 366.466 2.300 50 30 FEEARO C=CCN1CC[C@]2(CN(C(=O)N(C)c3ccccc3)CC[N@@H+]2C)CCC1=O ZINC000091644967 542817938 /nfs/dbraw/zinc/81/79/38/542817938.db2.gz IZKKENYTPAZEIS-NRFANRHFSA-N 1 0 370.497 2.428 50 30 FEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)c1 ZINC000019582756 263374505 /nfs/dbraw/zinc/37/45/05/263374505.db2.gz MLLKZKZTERJLPU-QGZVFWFLSA-N 1 0 370.405 2.428 50 30 FEEARO COc1ccc(CC(=[NH2+])NOC(=O)Cc2ccc(OC)c(OC)c2)cc1 ZINC000004184115 523865208 /nfs/dbraw/zinc/86/52/08/523865208.db2.gz ROXKITDFSHAGTD-UHFFFAOYSA-N 1 0 358.394 2.313 50 30 biogenic FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccco1 ZINC000006160434 524055163 /nfs/dbraw/zinc/05/51/63/524055163.db2.gz SBJVRCZGZIJWBB-UYTDBDHRSA-N 1 0 355.394 2.048 50 30 FEEARO COC1(C(=O)NCc2ccccc2C[NH+]2CCC(O)CC2)CCOCC1 ZINC000328823676 553828586 /nfs/dbraw/zinc/82/85/86/553828586.db2.gz RGFRJKSFNIMHIA-UHFFFAOYSA-N 1 0 362.470 2.295 50 30 FEEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c2ccccc2c2c1C(=O)N(C)CC2 ZINC000001106024 539338960 /nfs/dbraw/zinc/33/89/60/539338960.db2.gz XSHTYTJOSPFREE-MRXNPFEDSA-N 1 0 353.466 2.304 50 30 biogenic FEEARO O=C(C[n+]1cccc(C(=O)NCc2ccccc2)c1)NCc1ccccc1 ZINC000001726061 539342608 /nfs/dbraw/zinc/34/26/08/539342608.db2.gz IVPHSKTWNPFRMP-UHFFFAOYSA-O 1 0 360.437 2.221 50 30 FEEARO C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)NC1=S ZINC000012362844 539556472 /nfs/dbraw/zinc/55/64/72/539556472.db2.gz XQPCBRHKOCZGNW-WJDWOHSUSA-N 1 0 366.446 2.302 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCN4CCOCC4)[C@H]3C[C@@H]12 ZINC000020410695 539674365 /nfs/dbraw/zinc/67/43/65/539674365.db2.gz ZKEGPMBXUFJNDZ-GQUPQBGVSA-N 1 0 362.514 2.222 50 30 FEEARO C[C@@H]1C[N@@H+](CC2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)C[C@H](C)O1 ZINC000058227384 540835267 /nfs/dbraw/zinc/83/52/67/540835267.db2.gz KXKVYXKHFKIGQI-CALCHBBNSA-N 1 0 370.497 2.318 50 30 FEEARO C[C@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000237575921 209349823 /nfs/dbraw/zinc/34/98/23/209349823.db2.gz NKNMQSSUQGBTIT-IINYFYTJSA-N 1 0 361.389 2.467 50 30 FEEARO C[C@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000237458659 209349137 /nfs/dbraw/zinc/34/91/37/209349137.db2.gz NKNMQSSUQGBTIT-HZMBPMFUSA-N 1 0 361.389 2.467 50 30 FEEARO C=CCOc1ccc(C[NH+]2CCC3(CC2)C(=O)NCCN3C)cc1CC=C ZINC000067458042 541467410 /nfs/dbraw/zinc/46/74/10/541467410.db2.gz DITSFDLHZLXKSI-UHFFFAOYSA-N 1 0 369.509 2.376 50 30 FEEARO Cc1cc(C)n(CC[N@@H+]2CCCN(C(=O)c3cccc(C#N)c3)CC2)n1 ZINC000075162637 208193386 /nfs/dbraw/zinc/19/33/86/208193386.db2.gz MPBVWRBANDBAOZ-UHFFFAOYSA-N 1 0 351.454 2.220 50 30 FEEARO C=CCN1CC[C@@]2(CN(Cc3cccc(OC)c3)CC[N@@H+]2C)CCC1=O ZINC000107404764 543270339 /nfs/dbraw/zinc/27/03/39/543270339.db2.gz LYOWBSYSXBSBET-OAQYLSRUSA-N 1 0 357.498 2.380 50 30 FEEARO CCOc1ccccc1S(=O)(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470677 521571067 /nfs/dbraw/zinc/57/10/67/521571067.db2.gz FERKDOYFLVCDHB-UHFFFAOYSA-N 1 0 372.490 2.499 50 30 FEEARO C[N@@H+]1CCN(C[C@@H](O)COc2ccc(CC#N)cc2)[C@H](c2ccccc2)C1 ZINC000230071193 523905144 /nfs/dbraw/zinc/90/51/44/523905144.db2.gz PYQHUAKAECCZRV-IRLDBZIGSA-N 1 0 365.477 2.481 50 30 FEEARO COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102718964 524106176 /nfs/dbraw/zinc/10/61/76/524106176.db2.gz TYVQNBVMZLINOZ-GROYHEBESA-N 1 0 370.405 2.272 50 30 FEEARO Cc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000006382656 525786901 /nfs/dbraw/zinc/78/69/01/525786901.db2.gz AGOSDSHLJQCYDP-GROYHEBESA-N 1 0 369.421 2.356 50 30 FEEARO N#CC1CC[NH+](Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)CC1 ZINC000215482144 526440152 /nfs/dbraw/zinc/44/01/52/526440152.db2.gz CVTIXQZYSWPPHL-LJQANCHMSA-N 1 0 357.454 2.096 50 30 FEEARO Cc1noc(C)c1C(=O)ONC(=[NH2+])Cc1ccc(-c2csnn2)cc1 ZINC000004389553 526474677 /nfs/dbraw/zinc/47/46/77/526474677.db2.gz VZCDLTFYDVPNFT-UHFFFAOYSA-N 1 0 357.395 2.482 50 30 FEEARO C=CCn1c(C[N@H+]2CCC[C@@H](c3nnc(CO)n3C)C2)nc2ccccc21 ZINC000215543789 548673301 /nfs/dbraw/zinc/67/33/01/548673301.db2.gz KNBNSGCVQHYYHT-OAHLLOKOSA-N 1 0 366.469 2.223 50 30 FEEARO C=CC[NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000006639376 539432615 /nfs/dbraw/zinc/43/26/15/539432615.db2.gz UAPJLXGDTHOLFN-UHFFFAOYSA-N 1 0 371.890 2.229 50 30 FEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1 ZINC000102508913 209235371 /nfs/dbraw/zinc/23/53/71/209235371.db2.gz ZBKHFSVZENPVEG-GHNGSUTGSA-N 1 0 365.433 2.373 50 30 FEEARO N#Cc1cc2c(ccn(CC[C@@H]3CC[N@H+](Cc4ccccc4)C3)c2=O)[nH]c1=O ZINC000067562080 541480875 /nfs/dbraw/zinc/48/08/75/541480875.db2.gz VSNMSDHXDLMQRO-KRWDZBQOSA-N 1 0 374.444 2.474 50 30 FEEARO COc1ccc(-c2n[nH]cc2-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cc1 ZINC000071661938 541768602 /nfs/dbraw/zinc/76/86/02/541768602.db2.gz QXSJFRREDSIBHR-GFCCVEGCSA-N 1 0 360.421 2.417 50 30 FEEARO NC(=O)C[n+]1ccn2c(c1)nc(-c1ccccc1O)c2NC1CCCCC1 ZINC000003896543 206993531 /nfs/dbraw/zinc/99/35/31/206993531.db2.gz BBXRNDAFQWMKTK-UHFFFAOYSA-O 1 0 366.445 2.224 50 30 FEEARO C[NH+](C)C[C@H](/C(Cc1ccccc1)=N\NC(=S)NN)c1ccccc1 ZINC000005668205 207110811 /nfs/dbraw/zinc/11/08/11/207110811.db2.gz WRKAJEFZCXGQOX-CZEALIGGSA-N 1 0 355.511 2.268 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000010818186 207305388 /nfs/dbraw/zinc/30/53/88/207305388.db2.gz YANWZAYABMHQHU-UHFFFAOYSA-N 1 0 358.486 2.221 50 30 FEEARO CC[C@@H]([NH2+]C1CCN(c2cc(C)nc(-c3ccccc3)n2)CC1)C(=O)NO ZINC000096131373 132219700 /nfs/dbraw/zinc/21/97/00/132219700.db2.gz HCUYPEPTHCZRAD-QGZVFWFLSA-N 1 0 369.469 2.294 50 30 FEEARO COc1ccc(C[N@@H+]2CCN(c3cccc(C#N)n3)C[C@H]2CCO)cc1C ZINC000106946735 132266092 /nfs/dbraw/zinc/26/60/92/132266092.db2.gz LRNLSJDPXYIZPT-LJQANCHMSA-N 1 0 366.465 2.344 50 30 FEEARO C[C@H]1C[C@H](C)C[NH+](CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000040110356 136119250 /nfs/dbraw/zinc/11/92/50/136119250.db2.gz BSPSECGNRGDNHD-IRXDYDNUSA-N 1 0 369.513 2.264 50 30 FEEARO OCCC#Cc1ccc(CN2CCC[C@@H]([NH+]3CCC(CO)CC3)C2)cc1 ZINC000023360557 263387165 /nfs/dbraw/zinc/38/71/65/263387165.db2.gz NCENVRKXBNYOSF-JOCHJYFZSA-N 1 0 356.510 2.089 50 30 FEEARO COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013570638 524111034 /nfs/dbraw/zinc/11/10/34/524111034.db2.gz BVOBHVMGPNNOLW-QGZVFWFLSA-N 1 0 370.405 2.428 50 30 FEEARO Cc1noc([C@]23CN(c4ccc(Cl)c(C#N)n4)C[C@H]2C[N@H+](C)CC3)n1 ZINC000685940619 571100175 /nfs/dbraw/zinc/10/01/75/571100175.db2.gz QBCOKTLGRBXZEA-SJKOYZFVSA-N 1 0 358.833 2.008 50 30 FEEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@@H]4CO)[C@H]3[C@@H]3O[C@]312 ZINC000004028563 539375401 /nfs/dbraw/zinc/37/54/01/539375401.db2.gz WVSCSEOKEKFLHB-GNFKLFASSA-N 1 0 363.498 2.359 50 30 biogenic FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 ZINC000005576885 539413451 /nfs/dbraw/zinc/41/34/51/539413451.db2.gz PWRNMOLZGYKWMP-GROYHEBESA-N 1 0 351.406 2.065 50 30 FEEARO N#Cc1ccccc1COc1cccc(C[NH2+][C@H]2CCS(=O)(=O)C2)c1 ZINC000066904935 541390566 /nfs/dbraw/zinc/39/05/66/541390566.db2.gz IFQIDQIKHXAELO-SFHVURJKSA-N 1 0 356.447 2.414 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccccn1 ZINC000020566821 211288339 /nfs/dbraw/zinc/28/83/39/211288339.db2.gz YSFCZBYVGPBWCE-FSRJOMJWSA-N 1 0 367.405 2.214 50 30 FEEARO CCn1cc(C[N@@H+]2CCC[C@]3(CCC(=O)N(CCOC)C3)C2)cc1C#N ZINC000077319079 542366756 /nfs/dbraw/zinc/36/67/56/542366756.db2.gz UUXAKTMAWKCAHA-FQEVSTJZSA-N 1 0 358.486 2.231 50 30 FEEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(c3ncccn3)C2)cc1 ZINC000012050371 132373429 /nfs/dbraw/zinc/37/34/29/132373429.db2.gz YZLOJLADFIVPLA-IBGZPJMESA-N 1 0 350.466 2.358 50 30 FEEARO N#CC1(C(=O)N[C@H]2C[N@H+](Cc3cccs3)C[C@@H]2C2CC2)CCOCC1 ZINC000091746995 542823690 /nfs/dbraw/zinc/82/36/90/542823690.db2.gz BSECBOATPQUMLJ-SJORKVTESA-N 1 0 359.495 2.395 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccccn1 ZINC000101094359 222262595 /nfs/dbraw/zinc/26/25/95/222262595.db2.gz ICCVGBHJEPMDAJ-GFOMBABLSA-N 1 0 367.405 2.214 50 30 FEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)c1 ZINC000005408697 263340887 /nfs/dbraw/zinc/34/08/87/263340887.db2.gz AARFFRYCQKMCNU-GROYHEBESA-N 1 0 370.405 2.272 50 30 FEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000036103579 518312357 /nfs/dbraw/zinc/31/23/57/518312357.db2.gz XWLVVUDKWLSIKN-LJQANCHMSA-N 1 0 353.418 2.428 50 30 FEEARO COc1ccc(C(=O)C[n+]2cnn(CC(=O)c3ccc(C)cc3)c2)cc1 ZINC000001834149 523592893 /nfs/dbraw/zinc/59/28/93/523592893.db2.gz BPVYSUVZLXEVPR-UHFFFAOYSA-N 1 0 350.398 2.253 50 30 FEEARO CC(C)(O)C#Cc1ccc(CN2CCN([C@H]3C[NH+]4CCC3CC4)CC2)cc1 ZINC000065395832 210099840 /nfs/dbraw/zinc/09/98/40/210099840.db2.gz OXUFSMCLCPTYTP-QFIPXVFZSA-N 1 0 367.537 2.021 50 30 FEEARO Cc1ccc(C(=[NH2+])NOC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000012655321 539568739 /nfs/dbraw/zinc/56/87/39/539568739.db2.gz JZIOTTGXJSEBGV-UHFFFAOYSA-N 1 0 365.389 2.235 50 30 FEEARO N#Cc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C2CCCCC2)cc1 ZINC000045966821 540235954 /nfs/dbraw/zinc/23/59/54/540235954.db2.gz NXKPRYFACIZWRU-UHFFFAOYSA-N 1 0 368.481 2.155 50 30 FEEARO C=C(C)COc1ccccc1CN1CCC2(CC1)C(=O)NCCC[N@H+]2C ZINC000067804492 541515203 /nfs/dbraw/zinc/51/52/03/541515203.db2.gz GMGOCIOXQBLMNR-UHFFFAOYSA-N 1 0 357.498 2.428 50 30 FEEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCCC[C@@H]4CO)[C@H]3[C@@H]3O[C@]312 ZINC000012659881 220017342 /nfs/dbraw/zinc/01/73/42/220017342.db2.gz WVSCSEOKEKFLHB-ZZGYJPPQSA-N 1 0 363.498 2.359 50 30 FEEARO CCN(CC)CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 ZINC000020112201 220311962 /nfs/dbraw/zinc/31/19/62/220311962.db2.gz USZGBQNPODHPSE-KFYPDWBNSA-N 1 0 364.530 2.443 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCN4CCOCC4)[C@H]3C[C@@H]12 ZINC000020410701 220325132 /nfs/dbraw/zinc/32/51/32/220325132.db2.gz ZKEGPMBXUFJNDZ-WVXKDWSHSA-N 1 0 362.514 2.222 50 30 FEEARO C=CC[NH+]1CCC(NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(C)cc2)CC1 ZINC000096181275 542995295 /nfs/dbraw/zinc/99/52/95/542995295.db2.gz KJPJVCQAWZNXEU-AZUAARDMSA-N 1 0 355.482 2.281 50 30 FEEARO N#Cc1cccc(CN2CC[NH+]([C@H]3CCOC4(CCOCC4)C3)CC2)c1 ZINC000082099231 221701308 /nfs/dbraw/zinc/70/13/08/221701308.db2.gz XPDQEEXVZQBLQI-FQEVSTJZSA-N 1 0 355.482 2.404 50 30 FEEARO C=CC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H]3[C@H]5O)[C@H](CC)[C@H]2O ZINC000252461275 519121578 /nfs/dbraw/zinc/12/15/78/519121578.db2.gz LSVIWPNZJIGKRQ-QVFMIYKMSA-N 1 0 367.513 2.255 50 30 FEEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NCCC ZINC000032777070 519176774 /nfs/dbraw/zinc/17/67/74/519176774.db2.gz GFYWDDOKRGIRNV-UHFFFAOYSA-N 1 0 351.520 2.111 50 30 FEEARO CC(C)CC[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO ZINC000036385828 519653714 /nfs/dbraw/zinc/65/37/14/519653714.db2.gz NKCOFRUZBNJNAS-JOCHJYFZSA-N 1 0 358.526 2.335 50 30 FEEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@@H]2CCc3ccccc32)CC1 ZINC000092617317 519788612 /nfs/dbraw/zinc/78/86/12/519788612.db2.gz YTXTWHVHBBVZSB-WOJBJXKFSA-N 1 0 354.498 2.298 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1 ZINC000005445171 524054105 /nfs/dbraw/zinc/05/41/05/524054105.db2.gz XROCGWXRWNIVLZ-GHNGSUTGSA-N 1 0 365.433 2.455 50 30 FEEARO Cc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000006382659 525983244 /nfs/dbraw/zinc/98/32/44/525983244.db2.gz AGOSDSHLJQCYDP-HVESIFNPSA-N 1 0 369.421 2.356 50 30 FEEARO COc1cccc(S(=O)(=O)NCC#CC[N@H+](C)Cc2ccccc2)c1 ZINC000085470673 526244457 /nfs/dbraw/zinc/24/44/57/526244457.db2.gz OEANERMUDCRORA-UHFFFAOYSA-N 1 0 358.463 2.109 50 30 FEEARO C=C(Cl)Cn1c2cc(C)ccc2cc(C[NH2+]CCn2cncn2)c1=O ZINC000299777547 553613700 /nfs/dbraw/zinc/61/37/00/553613700.db2.gz KYDFDEDFUCPORO-UHFFFAOYSA-N 1 0 357.845 2.444 50 30 FEEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CCCOCC)C2 ZINC000014537071 210145005 /nfs/dbraw/zinc/14/50/05/210145005.db2.gz NCRRNCGVKBHLPQ-MRXNPFEDSA-N 1 0 360.502 2.179 50 30 FEEARO C=CCN1CC[C@@]2(CN(Cc3ccc(OC)c(O)c3)CC[N@@H+]2C)CCC1=O ZINC000108013486 210140320 /nfs/dbraw/zinc/14/03/20/210140320.db2.gz ZHAJCYUZZKUYQB-OAQYLSRUSA-N 1 0 373.497 2.086 50 30 FEEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2ccc(OCC(N)=O)c(Cl)c2)C1 ZINC000091998054 210073092 /nfs/dbraw/zinc/07/30/92/210073092.db2.gz UAYILQCQUAXTHI-GOSISDBHSA-N 1 0 352.862 2.355 50 30 FEEARO C=CCN1CC[C@]2(CN(C(=O)NCc3ccccc3)CC[N@H+]2C)CCC1=O ZINC000091691571 210073570 /nfs/dbraw/zinc/07/35/70/210073570.db2.gz RAJWJJIANCFWCU-NRFANRHFSA-N 1 0 370.497 2.081 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccco1 ZINC000013730524 539591776 /nfs/dbraw/zinc/59/17/76/539591776.db2.gz BMFLJQJMGQCRIF-MRXNPFEDSA-N 1 0 372.425 2.150 50 30 FEEARO C=C(C)C[N@@H+](C)C[C@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000067489670 541470640 /nfs/dbraw/zinc/47/06/40/541470640.db2.gz XVGQDUUDNLBOQH-HXUWFJFHSA-N 1 0 362.470 2.065 50 30 FEEARO COc1c2c(cc3c1[C@H](C/C(CCn1cccn1)=N/O)[N@H+](C)CC3)OCO2 ZINC000033918679 220751504 /nfs/dbraw/zinc/75/15/04/220751504.db2.gz QGFSLBRAWVJUHB-HBBMIWKISA-N 1 0 372.425 2.460 50 30 FEEARO N#Cc1cccc(N2CCC([N@@H+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1 ZINC000071730319 136139874 /nfs/dbraw/zinc/13/98/74/136139874.db2.gz AEWFCGGPMNVFHT-KRWDZBQOSA-N 1 0 367.497 2.256 50 30 FEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c1 ZINC000019582759 263374861 /nfs/dbraw/zinc/37/48/61/263374861.db2.gz MLLKZKZTERJLPU-KRWDZBQOSA-N 1 0 370.405 2.428 50 30 FEEARO C[N@H+](CCc1ccccn1)[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011668046 522964147 /nfs/dbraw/zinc/96/41/47/522964147.db2.gz SQOZSCFOIFMDTQ-KRWDZBQOSA-N 1 0 371.481 2.199 50 30 FEEARO COC(=O)[C@@H](C)C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)Cc1ccccc1 ZINC000106176859 523505747 /nfs/dbraw/zinc/50/57/47/523505747.db2.gz GSPTWXMEHZSEDY-MGPUTAFESA-N 1 0 357.454 2.106 50 30 FEEARO N#Cc1ccc(N2CC[C@H](N3C[C@@H]4C[N@@H+]5CCCC[C@H]5[C@H]4C3)C2=O)cc1 ZINC000252549666 549673849 /nfs/dbraw/zinc/67/38/49/549673849.db2.gz RPEDYSZQWSRKQG-LEAZDLGRSA-N 1 0 350.466 2.080 50 30 FEEARO N#Cc1ccnc(-c2ccc(C(=O)NCC[N@H+]3CCCC[C@@H]3CO)cc2)c1 ZINC000426485777 559735518 /nfs/dbraw/zinc/73/55/18/559735518.db2.gz PJNAARQJXNYZBK-LJQANCHMSA-N 1 0 364.449 2.197 50 30 FEEARO CC(C)(O)C#Cc1ccc(C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000218367974 210175026 /nfs/dbraw/zinc/17/50/26/210175026.db2.gz HFPRDCOILOCMNW-HXUWFJFHSA-N 1 0 370.493 2.182 50 30 FEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH+](CC=C)CC=C)C2 ZINC000014539228 210147000 /nfs/dbraw/zinc/14/70/00/210147000.db2.gz HSDQMHRCRUWDTF-KRWDZBQOSA-N 1 0 370.497 2.073 50 30 FEEARO C=CCOc1ccc(C(=O)NCc2ccnc(N3CC[NH+](C)CC3)c2)cc1 ZINC000056792809 540746411 /nfs/dbraw/zinc/74/64/11/540746411.db2.gz GHXULNFCYKBUGD-UHFFFAOYSA-N 1 0 366.465 2.328 50 30 FEEARO COc1ccc([C@@H](CNC(=[NH2+])NC[C@H]2CCCO2)N2CCCCC2)cc1 ZINC000058193459 540832679 /nfs/dbraw/zinc/83/26/79/540832679.db2.gz RLJQDNAZEWVQPH-RTBURBONSA-N 1 0 360.502 2.306 50 30 FEEARO N#Cc1cc(-n2ccnc2-c2cc3n(n2)CC[NH2+]C3)ccc1N1CCCC1 ZINC000072412477 541807787 /nfs/dbraw/zinc/80/77/87/541807787.db2.gz DEXHIEWSTXGZCA-UHFFFAOYSA-N 1 0 359.437 2.311 50 30 FEEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCNC(=O)C[C@H]2c2ccccc2)cc1 ZINC000060090318 212017906 /nfs/dbraw/zinc/01/79/06/212017906.db2.gz QWZBHAMSPIKOLP-IBGZPJMESA-N 1 0 362.433 2.450 50 30 FEEARO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+](CCO)CCO)CC[C@@H]21 ZINC000012658957 220017267 /nfs/dbraw/zinc/01/72/67/220017267.db2.gz UTGGCPQMMNZKJB-VCOUNFBDSA-N 1 0 373.493 2.374 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccncc1 ZINC000019582744 211238473 /nfs/dbraw/zinc/23/84/73/211238473.db2.gz VHVOCDPIINQPDT-KRWDZBQOSA-N 1 0 369.396 2.361 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(C)=O)CC4)[C@H]3C[C@@H]12 ZINC000020612391 220336178 /nfs/dbraw/zinc/33/61/78/220336178.db2.gz UIGGMXAEKSOOLI-WVXKDWSHSA-N 1 0 360.498 2.465 50 30 FEEARO N#Cc1cccnc1N1CCC([NH2+][C@@H]2CCOC3(CCOCC3)C2)CC1 ZINC000082121501 132196365 /nfs/dbraw/zinc/19/63/65/132196365.db2.gz OWEYEQGDJOWPDM-GOSISDBHSA-N 1 0 356.470 2.240 50 30 FEEARO Cn1c(Cn2cccn2)nnc1[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000091871803 542830604 /nfs/dbraw/zinc/83/06/04/542830604.db2.gz CBTVIFAYPDRSBJ-SFHVURJKSA-N 1 0 361.453 2.311 50 30 FEEARO COc1ccc(C[N@@H+]2CCN(c3cccc(C#N)n3)C[C@@H]2CCO)cc1C ZINC000072432317 136146928 /nfs/dbraw/zinc/14/69/28/136146928.db2.gz LRNLSJDPXYIZPT-IBGZPJMESA-N 1 0 366.465 2.344 50 30 FEEARO Cn1c(Cn2ccnc2)nnc1[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000095378810 542964610 /nfs/dbraw/zinc/96/46/10/542964610.db2.gz FSOHKIPFDRHGLG-SFHVURJKSA-N 1 0 361.453 2.311 50 30 FEEARO N#Cc1ccc(C2(C(=O)NC3CC[NH+]([C@@H]4CCCC[C@H]4O)CC3)CC2)cc1 ZINC000188745320 328107929 /nfs/dbraw/zinc/10/79/29/328107929.db2.gz XNKBXZLTPDJWKI-WOJBJXKFSA-N 1 0 367.493 2.474 50 30 FEEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@H](C)CC ZINC000032777046 519176285 /nfs/dbraw/zinc/17/62/85/519176285.db2.gz KLPDXMJNOWRFOG-OAHLLOKOSA-N 1 0 365.547 2.499 50 30 FEEARO COc1nccc(N2CC[N@H+](CCc3ccccc3)[C@H](CCO)C2)c1C#N ZINC000072423416 537145874 /nfs/dbraw/zinc/14/58/74/537145874.db2.gz UFYJKOCDOCZEJB-GOSISDBHSA-N 1 0 366.465 2.078 50 30 FEEARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cccc(-c2ccc(C#N)nc2)c1 ZINC000534648567 562539225 /nfs/dbraw/zinc/53/92/25/562539225.db2.gz VORJETASYKYQOC-OALUTQOASA-N 1 0 350.422 2.069 50 30 FEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC(C)C)C2 ZINC000014752727 210144946 /nfs/dbraw/zinc/14/49/46/210144946.db2.gz QSVQIIDGRUUYBK-HNNXBMFYSA-N 1 0 362.543 2.361 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccnc1 ZINC000006812671 539438416 /nfs/dbraw/zinc/43/84/16/539438416.db2.gz PTXQINAJIVSWGK-UYTDBDHRSA-N 1 0 355.394 2.048 50 30 FEEARO C=CCOc1c(Cl)cc(C[NH2+]CCS(=O)(=O)NC)cc1Cl ZINC000055166766 210067813 /nfs/dbraw/zinc/06/78/13/210067813.db2.gz ZBTMUULUZAOCIU-UHFFFAOYSA-N 1 0 353.271 2.197 50 30 FEEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+]CCn2nc(C)cc2C)c1=O ZINC000012332995 539555549 /nfs/dbraw/zinc/55/55/49/539555549.db2.gz HRRXOJYLFBJIHE-UHFFFAOYSA-N 1 0 364.449 2.246 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)C[N@@H+]1CCC[C@@H](C)C1 ZINC000064120432 212037362 /nfs/dbraw/zinc/03/73/62/212037362.db2.gz CFCUVQQJLWWLBR-ZIAGYGMSSA-N 1 0 358.486 2.033 50 30 FEEARO COc1ccc(S(=O)(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1OC ZINC000075164553 542157739 /nfs/dbraw/zinc/15/77/39/542157739.db2.gz SHRNZKXCXAIFTQ-UHFFFAOYSA-N 1 0 368.499 2.104 50 30 FEEARO [NH2+]=C1NC(Nc2cccc(C(F)(F)F)c2)=N[C@@]2(N1)C(=O)Nc1ccccc12 ZINC000019328691 211215511 /nfs/dbraw/zinc/21/55/11/211215511.db2.gz BXRZULLHCUVRAO-MRXNPFEDSA-N 1 0 374.326 2.006 50 30 FEEARO CNC(=O)CC[N@H+](C)Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000065370770 221204680 /nfs/dbraw/zinc/20/46/80/221204680.db2.gz FTXDLLKCJSTSIB-UHFFFAOYSA-N 1 0 350.422 2.378 50 30 FEEARO C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[C@H](OCC[NH+]2CCCCC2)C1 ZINC000079105452 542500054 /nfs/dbraw/zinc/50/00/54/542500054.db2.gz VGTPLZNXXXUSLG-HKUYNNGSSA-N 1 0 370.497 2.462 50 30 FEEARO Cc1ccc(C#N)c(N2CCC([N@@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)n1 ZINC000071405880 136139046 /nfs/dbraw/zinc/13/90/46/136139046.db2.gz BBCWEGDHUIWMSB-KRWDZBQOSA-N 1 0 367.497 2.221 50 30 FEEARO COc1ccc(CN2CCC(C#N)CC2)c(OC[C@H](O)C[NH+]2CCCC2)c1 ZINC000095520347 542978954 /nfs/dbraw/zinc/97/89/54/542978954.db2.gz FJWRKBHHJGKXIM-LJQANCHMSA-N 1 0 373.497 2.266 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1 ZINC000008997675 263358232 /nfs/dbraw/zinc/35/82/32/263358232.db2.gz UDUNVSWUSYSZOZ-IDTYTIONSA-N 1 0 357.435 2.126 50 30 FEEARO C=C(C)COc1ccc(C(=O)NCCC(=O)N2CC[NH+](C(C)C)CC2)cc1 ZINC000055343581 518613087 /nfs/dbraw/zinc/61/30/87/518613087.db2.gz FKHQGSNDHMYCES-UHFFFAOYSA-N 1 0 373.497 2.314 50 30 FEEARO C[N@@H+]1CCN(C[C@H](O)COc2ccc(CC#N)cc2)[C@@H](c2ccccc2)C1 ZINC000225366182 523906869 /nfs/dbraw/zinc/90/68/69/523906869.db2.gz PYQHUAKAECCZRV-RBBKRZOGSA-N 1 0 365.477 2.481 50 30 FEEARO C[NH2+]CC1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000237358683 548820520 /nfs/dbraw/zinc/82/05/20/548820520.db2.gz XMQHIQJCSVVALV-UHFFFAOYSA-N 1 0 361.389 2.197 50 30 FEEARO CN1C[C@]2(CCC[N@H+](CCCC(=O)Nc3ccc(C#N)cc3)C2)OC1=O ZINC000244787979 548894742 /nfs/dbraw/zinc/89/47/42/548894742.db2.gz QHGJGFSTWWOVEQ-IBGZPJMESA-N 1 0 356.426 2.194 50 30 FEEARO N#CC1(c2ccccc2)CCN(C(=O)NCC[N@H+]2CCCC[C@@H]2CO)CC1 ZINC000426485634 559735504 /nfs/dbraw/zinc/73/55/04/559735504.db2.gz MGUCKPGUIWJLGD-LJQANCHMSA-N 1 0 370.497 2.100 50 30 FEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH+]1CCC(C)CC1)C2 ZINC000014741889 210145146 /nfs/dbraw/zinc/14/51/46/210145146.db2.gz NPQQPLQTDSAVAP-KRWDZBQOSA-N 1 0 372.513 2.131 50 30 FEEARO CC(C)(O)C#Cc1ccc(CN2CCN([C@@H]3C[NH+]4CCC3CC4)CC2)s1 ZINC000065370564 210098666 /nfs/dbraw/zinc/09/86/66/210098666.db2.gz FCYWDLNWTFQAHE-HXUWFJFHSA-N 1 0 373.566 2.082 50 30 FEEARO COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC(C)(C)C[NH+](C)C ZINC000032806230 539953770 /nfs/dbraw/zinc/95/37/70/539953770.db2.gz VGRRGSAPQNBOAW-CYBMUJFWSA-N 1 0 355.442 2.410 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(C)=O)CC4)[C@H]3C[C@@H]12 ZINC000020612389 220336092 /nfs/dbraw/zinc/33/60/92/220336092.db2.gz UIGGMXAEKSOOLI-GQUPQBGVSA-N 1 0 360.498 2.465 50 30 FEEARO Cn1c(Cn2cccn2)nnc1[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000091871801 542830217 /nfs/dbraw/zinc/83/02/17/542830217.db2.gz CBTVIFAYPDRSBJ-GOSISDBHSA-N 1 0 361.453 2.311 50 30 FEEARO CC(C)C[N@@H+]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1CCO ZINC000104448856 222356887 /nfs/dbraw/zinc/35/68/87/222356887.db2.gz GWJWKHBCSBIDAQ-OAQYLSRUSA-N 1 0 358.526 2.334 50 30 FEEARO C#CC[NH+]1CCC(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)CC1 ZINC000065549955 518267843 /nfs/dbraw/zinc/26/78/43/518267843.db2.gz DVSSTCMCZNPSIS-HNNXBMFYSA-N 1 0 361.436 2.253 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1cccnc1 ZINC000100914322 521754653 /nfs/dbraw/zinc/75/46/53/521754653.db2.gz ZJCDQMPFJDDDPF-LKGOPFMKSA-N 1 0 367.405 2.214 50 30 FEEARO Cn1c(Cn2ccnc2)nnc1C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000091680331 527072585 /nfs/dbraw/zinc/07/25/85/527072585.db2.gz GYPRIMSFFBZBAZ-UHFFFAOYSA-N 1 0 361.453 2.311 50 30 FEEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]C(C)(C)CO)C2 ZINC000014745211 210147008 /nfs/dbraw/zinc/14/70/08/210147008.db2.gz LEBPTBTVVRDUKM-INIZCTEOSA-N 1 0 374.529 2.303 50 30 FEEARO C=CCN1CC[C@@]2(C[N@H+](C3Cc4ccccc4C3)CCN2C)CCC1=O ZINC000107648725 210139174 /nfs/dbraw/zinc/13/91/74/210139174.db2.gz NYPNDSWFAKXPMW-JOCHJYFZSA-N 1 0 353.510 2.339 50 30 FEEARO COC(C[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21)OC ZINC000061992824 221137935 /nfs/dbraw/zinc/13/79/35/221137935.db2.gz VDNOZODENXPGDB-AARGWZFMSA-N 1 0 367.486 2.063 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)C[N@@H+]1CCC[C@@H](C)C1 ZINC000065674712 221236298 /nfs/dbraw/zinc/23/62/98/221236298.db2.gz CFCUVQQJLWWLBR-KGLIPLIRSA-N 1 0 358.486 2.033 50 30 FEEARO N#CC1(C(=O)N2C[C@H]3CC[C@H](C[N@H+]3Cc3ccccc3)C2)CCOCC1 ZINC000091604310 542815393 /nfs/dbraw/zinc/81/53/93/542815393.db2.gz ZJWHMIBXLSXGRK-RTBURBONSA-N 1 0 353.466 2.430 50 30 FEEARO N#Cc1ccc(N2CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C2)nc1 ZINC000058179989 136130721 /nfs/dbraw/zinc/13/07/21/136130721.db2.gz NZEPKDCQVNUXRT-IBGZPJMESA-N 1 0 362.481 2.387 50 30 FEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1cccc(OC)c1OC ZINC000036097203 518991896 /nfs/dbraw/zinc/99/18/96/518991896.db2.gz QIRIXBURABFWHI-QGZVFWFLSA-N 1 0 353.459 2.106 50 30 FEEARO COC(=O)[C@H](C)C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccccc1 ZINC000058264348 523865773 /nfs/dbraw/zinc/86/57/73/523865773.db2.gz GSPTWXMEHZSEDY-QRWLVFNGSA-N 1 0 357.454 2.106 50 30 FEEARO CN1CC[NH+](C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1 ZINC000019891797 523906831 /nfs/dbraw/zinc/90/68/31/523906831.db2.gz ANEYDMMUSYLRHH-INIZCTEOSA-N 1 0 351.450 2.044 50 30 FEEARO C[C@H](c1ccccc1Cl)N1CC[NH+](CCC(=O)N(CC#N)CC#N)CC1 ZINC000058134911 526114204 /nfs/dbraw/zinc/11/42/04/526114204.db2.gz PLROEYHQBCDVJR-MRXNPFEDSA-N 1 0 373.888 2.284 50 30 FEEARO CC#CCN(Cc1ccco1)C(=O)c1cn(CC[NH+]2CCCCC2)nn1 ZINC000012385452 210140545 /nfs/dbraw/zinc/14/05/45/210140545.db2.gz FLOVXGONJIRTFL-UHFFFAOYSA-N 1 0 355.442 2.023 50 30 FEEARO CCOc1ccc(NC(=O)NCC2(C[NH+]3CCN(C)CC3)CC2)cc1C#N ZINC000299796380 210037566 /nfs/dbraw/zinc/03/75/66/210037566.db2.gz MNDAHTFSEUWMSA-UHFFFAOYSA-N 1 0 371.485 2.106 50 30 FEEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1cc(C(=O)N2CCN(C)CC2)ccn1 ZINC000067692639 541499792 /nfs/dbraw/zinc/49/97/92/541499792.db2.gz HAJJYQGGXREQIT-LJQANCHMSA-N 1 0 372.513 2.279 50 30 FEEARO C=CCc1cc(C(=O)N2CCN(C)C3(CC[NH+](C)CC3)C2)ccc1OC ZINC000067817536 541517472 /nfs/dbraw/zinc/51/74/72/541517472.db2.gz ZYKZMMNKMUVLES-UHFFFAOYSA-N 1 0 357.498 2.276 50 30 FEEARO CN1CCNC(=O)C12CC[NH+](Cc1ccccc1C#Cc1ccccc1)CC2 ZINC000067934951 541530267 /nfs/dbraw/zinc/53/02/67/541530267.db2.gz OSVXECQFBHOMKT-UHFFFAOYSA-N 1 0 373.500 2.483 50 30 FEEARO Cc1ccccc1C[N@@H+]1CC[C@@H](Cn2ccc3[nH]c(=O)c(C#N)cc3c2=O)C1 ZINC000067563030 221259917 /nfs/dbraw/zinc/25/99/17/221259917.db2.gz HGEWPKDZIPKALT-MRXNPFEDSA-N 1 0 374.444 2.392 50 30 FEEARO COc1ccc(-c2n[nH]cc2-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cc1 ZINC000071661935 221353631 /nfs/dbraw/zinc/35/36/31/221353631.db2.gz QXSJFRREDSIBHR-LBPRGKRZSA-N 1 0 360.421 2.417 50 30 FEEARO C=C(C)CNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000011664916 518607302 /nfs/dbraw/zinc/60/73/02/518607302.db2.gz NGSAEUQWMQZPHC-IBGZPJMESA-N 1 0 356.514 2.450 50 30 FEEARO CC(C)CC[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000019794825 519653756 /nfs/dbraw/zinc/65/37/56/519653756.db2.gz NKCOFRUZBNJNAS-QFIPXVFZSA-N 1 0 358.526 2.335 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccnc1 ZINC000013127382 524055655 /nfs/dbraw/zinc/05/56/55/524055655.db2.gz OPUAMKCCTJDUPE-QGZVFWFLSA-N 1 0 366.421 2.007 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccnc1 ZINC000013127381 524055767 /nfs/dbraw/zinc/05/57/67/524055767.db2.gz OPUAMKCCTJDUPE-KRWDZBQOSA-N 1 0 366.421 2.007 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccco1 ZINC000020219551 524055833 /nfs/dbraw/zinc/05/58/33/524055833.db2.gz XOQLXONWUNZQEO-MRXNPFEDSA-N 1 0 355.394 2.205 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccs1 ZINC000102737720 526483044 /nfs/dbraw/zinc/48/30/44/526483044.db2.gz JLZFJIWGSFVPJA-IDTYTIONSA-N 1 0 374.466 2.071 50 30 FEEARO N#Cc1ccc(N2CC[C@H](N3C[C@@H]4C[N@@H+]5CCCC[C@@H]5[C@@H]4C3)C2=O)cc1 ZINC000252549667 549673885 /nfs/dbraw/zinc/67/38/85/549673885.db2.gz RPEDYSZQWSRKQG-NBYUQASBSA-N 1 0 350.466 2.080 50 30 FEEARO C#CC[C@@]1(C(=O)NCC(C)(C)C[NH+](C)C)CCCN1C(=O)OC(C)(C)C ZINC000253422971 549688483 /nfs/dbraw/zinc/68/84/83/549688483.db2.gz OAIHOTHALLQEKG-FQEVSTJZSA-N 1 0 365.518 2.483 50 30 FEEARO C[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)c2ccco2)CC1 ZINC000003192258 539360668 /nfs/dbraw/zinc/36/06/68/539360668.db2.gz OALIWWSRDXXLKV-UHFFFAOYSA-O 1 0 362.837 2.474 50 30 FEEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022916846 539702770 /nfs/dbraw/zinc/70/27/70/539702770.db2.gz JUTHJVCZRGYUPJ-GOSISDBHSA-N 1 0 350.890 2.247 50 30 FEEARO N#CCn1c(=O)c2ccccc2nc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022834822 539700676 /nfs/dbraw/zinc/70/06/76/539700676.db2.gz IVHOCEFCYFWPFL-UHFFFAOYSA-N 1 0 373.460 2.238 50 30 FEEARO C=C(C)COc1ccc2c(C)c(CC(=O)NCC[NH+](C)C)c(=O)oc2c1 ZINC000009305471 219877387 /nfs/dbraw/zinc/87/73/87/219877387.db2.gz FZLCAHWSBXRFMQ-UHFFFAOYSA-N 1 0 358.438 2.277 50 30 FEEARO C=C(C)C[NH+]1CCN(CCc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000072403639 541804745 /nfs/dbraw/zinc/80/47/45/541804745.db2.gz CLLOCJFVHOHZDD-UHFFFAOYSA-N 1 0 372.469 2.490 50 30 FEEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]CCCn3ccnc3)C(=O)O[C@@H]1C2 ZINC000012663447 220016483 /nfs/dbraw/zinc/01/64/83/220016483.db2.gz YPVNDGHUQSAIQK-WHHPXKAQSA-N 1 0 373.497 2.390 50 30 FEEARO COc1ccc(-c2c[n+](CC(=O)Nc3nccs3)c3n2CCC3)cc1 ZINC000013758440 220093691 /nfs/dbraw/zinc/09/36/91/220093691.db2.gz QRFZAXLTXFSHJL-UHFFFAOYSA-O 1 0 355.443 2.493 50 30 FEEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1cc(C(=O)N2CCN(C)CC2)ccn1 ZINC000067692637 221272559 /nfs/dbraw/zinc/27/25/59/221272559.db2.gz HAJJYQGGXREQIT-IBGZPJMESA-N 1 0 372.513 2.279 50 30 FEEARO Cc1ccc(C#N)c(N2CC[N@@H+](C)[C@@]3(C2)CCC(=O)N(CC2CC2)CC3)n1 ZINC000091665805 132203078 /nfs/dbraw/zinc/20/30/78/132203078.db2.gz JIAZOXPXDFXEMV-NRFANRHFSA-N 1 0 367.497 2.175 50 30 FEEARO N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000097213288 132227911 /nfs/dbraw/zinc/22/79/11/132227911.db2.gz BSKQWFMKZJNTTD-UYAOXDASSA-N 1 0 352.482 2.471 50 30 FEEARO N#Cc1cccc(N2CC[N@H+](CCCc3ccccc3)[C@H](CCO)C2)n1 ZINC000106963944 132240782 /nfs/dbraw/zinc/24/07/82/132240782.db2.gz MJRKZSAJTUKJSH-HXUWFJFHSA-N 1 0 350.466 2.459 50 30 FEEARO Cc1c(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)cc(C#N)n1C ZINC000091694449 542820357 /nfs/dbraw/zinc/82/03/57/542820357.db2.gz AHSMRWWXBPHGME-SJLPKXTDSA-N 1 0 363.465 2.337 50 30 FEEARO O=C(C1CCC1)N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#CCO)cc2)C1 ZINC000091745985 542823748 /nfs/dbraw/zinc/82/37/48/542823748.db2.gz JOLPTMOSCURUCL-TZIWHRDSSA-N 1 0 352.478 2.253 50 30 FEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC1CC1)C2 ZINC000014746021 519289013 /nfs/dbraw/zinc/28/90/13/519289013.db2.gz HWFMOGQOFZRZAU-HNNXBMFYSA-N 1 0 360.527 2.115 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1 ZINC000020229517 521758190 /nfs/dbraw/zinc/75/81/90/521758190.db2.gz XTKIIBGYHMWUOC-OAHLLOKOSA-N 1 0 357.435 2.283 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccncc1 ZINC000006787095 524054357 /nfs/dbraw/zinc/05/43/57/524054357.db2.gz RYCWTTULHGURQU-IBOXJLQUSA-N 1 0 355.394 2.048 50 30 FEEARO Cc1ccc(NC(=O)ONC(=[NH2+])c2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000003129670 525186981 /nfs/dbraw/zinc/18/69/81/525186981.db2.gz RGWFUANHUGHNQV-UHFFFAOYSA-N 1 0 362.411 2.445 50 30 FEEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCCC[C@H]1CO ZINC000252695145 525347517 /nfs/dbraw/zinc/34/75/17/525347517.db2.gz VQSWXEJDECKEJC-PZVKIFLGSA-N 1 0 363.498 2.360 50 30 FEEARO N#CC1(c2ccccc2)CCN(C(=O)NCCC[N@H+]2CCC[C@@H](O)C2)CC1 ZINC000426690255 559740317 /nfs/dbraw/zinc/74/03/17/559740317.db2.gz HQUMQLNUPJYYNL-LJQANCHMSA-N 1 0 370.497 2.100 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccco1 ZINC000005576866 539413443 /nfs/dbraw/zinc/41/34/43/539413443.db2.gz OWKPLIOSYLPVBE-IBOXJLQUSA-N 1 0 358.369 2.402 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)C[N@@H+]1CCC[C@H](C)C1 ZINC000055403503 221069371 /nfs/dbraw/zinc/06/93/71/221069371.db2.gz CFCUVQQJLWWLBR-UONOGXRCSA-N 1 0 358.486 2.033 50 30 FEEARO COC(C[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)OC ZINC000059478070 221126160 /nfs/dbraw/zinc/12/61/60/221126160.db2.gz CBRPEKGZJWTLTP-MGTDTEAMSA-N 1 0 367.486 2.064 50 30 FEEARO Cc1cc(C)c(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cc1Cn1cncn1 ZINC000071760814 221368617 /nfs/dbraw/zinc/36/86/17/221368617.db2.gz NVVGWAVXVOERQU-HNNXBMFYSA-N 1 0 373.464 2.275 50 30 FEEARO C=CCN1CC[C@@]2(CN(c3ncnc4sccc43)CC[N@H+]2C)CCC1=O ZINC000107421527 132373395 /nfs/dbraw/zinc/37/33/95/132373395.db2.gz NSRCILWOGHZJAK-LJQANCHMSA-N 1 0 371.510 2.380 50 30 FEEARO N#CC1(C(=O)N[C@H]2C[N@H+](Cc3ccsc3)C[C@@H]2C2CC2)CCOCC1 ZINC000091663635 542818854 /nfs/dbraw/zinc/81/88/54/542818854.db2.gz BSCDWJTZOXJODQ-SJORKVTESA-N 1 0 359.495 2.395 50 30 FEEARO C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@H]([NH3+])c1ccccc1)CC2 ZINC000091486965 518857002 /nfs/dbraw/zinc/85/70/02/518857002.db2.gz AFYMSNHPXUFVAS-SFHVURJKSA-N 1 0 355.482 2.494 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccn1 ZINC000102722995 524054064 /nfs/dbraw/zinc/05/40/64/524054064.db2.gz MMZSLPUKQNUMEB-UYTDBDHRSA-N 1 0 355.394 2.048 50 30 FEEARO CS(=O)(=O)Nc1ccc(C(=[NH2+])NOC(=O)c2ccccc2Cl)cc1 ZINC000003129668 525216569 /nfs/dbraw/zinc/21/65/69/525216569.db2.gz GFYZFVZMJBIHMN-UHFFFAOYSA-N 1 0 367.814 2.398 50 30 FEEARO C=CCN1CC[C@]2(CN(c3nc(C)cc(C)c3C#N)CC[N@H+]2C)CCC1=O ZINC000091663759 534853335 /nfs/dbraw/zinc/85/33/35/534853335.db2.gz CCHXBGAMGSIAGE-NRFANRHFSA-N 1 0 367.497 2.259 50 30 FEEARO CCc1ccc([C@H](CNC(=O)N2CCC[C@@H](NC(C)=O)C2)[NH+](C)C)cc1 ZINC000330470577 554125753 /nfs/dbraw/zinc/12/57/53/554125753.db2.gz ATWFLUGWXMRRKM-MOPGFXCFSA-N 1 0 360.502 2.366 50 30 FEEARO C=CCn1c(SCc2csc(=NC)[nH]2)nnc1C1CC[NH2+]CC1 ZINC000426635738 559739304 /nfs/dbraw/zinc/73/93/04/559739304.db2.gz YJGSWAPARPDKSR-UHFFFAOYSA-N 1 0 350.517 2.722 50 30 FEEARO CCOCC(=O)N[C@@H]1CC[C@@]2(OC)CC[N@H+](Cc3cccc(C#N)c3)[C@H]2C1 ZINC000534656014 562539459 /nfs/dbraw/zinc/53/94/59/562539459.db2.gz GBFUUALCQKONMF-SVFBPWRDSA-N 1 0 371.481 2.223 50 30 FEEARO OCCC#Cc1ccc(CN2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)cc1 ZINC000011754193 539535419 /nfs/dbraw/zinc/53/54/19/539535419.db2.gz CFIGNDSCCQUQSD-FGZHOGPDSA-N 1 0 356.510 2.232 50 30 FEEARO COc1ccccc1[C@H](C[NH2+]C[C@@H](O)COc1ccc(C#N)cc1)N(C)C ZINC000023248958 539710032 /nfs/dbraw/zinc/71/00/32/539710032.db2.gz PGGBLDARDSORPT-XLIONFOSSA-N 1 0 369.465 2.199 50 30 FEEARO C=C(C)COc1ccc(C[NH+]2CCC3(CC2)NCCNC3=O)cc1OCC ZINC000067605947 221262866 /nfs/dbraw/zinc/26/28/66/221262866.db2.gz SYGQBVCNFFFDJK-UHFFFAOYSA-N 1 0 373.497 2.094 50 30 FEEARO COc1cc2c(cc1-c1c(C#N)c(N)nc3c1C[NH2+]CC3)OCCCO2 ZINC000072158488 221436080 /nfs/dbraw/zinc/43/60/80/221436080.db2.gz WSEDXZGEODBDQJ-UHFFFAOYSA-N 1 0 352.394 2.018 50 30 FEEARO Cc1ccc(C#N)c(N2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)n1 ZINC000072478059 136149502 /nfs/dbraw/zinc/14/95/02/136149502.db2.gz JWGGOOYYMQWEKB-HXUWFJFHSA-N 1 0 371.529 2.008 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccncc1 ZINC000100914327 222256588 /nfs/dbraw/zinc/25/65/88/222256588.db2.gz FKMJZFFFQKRUJO-DUMMIQTOSA-N 1 0 367.405 2.214 50 30 FEEARO C=CCOc1c(Cl)cc(C[NH2+]CCSc2nnnn2C)cc1OC ZINC000016363649 519003247 /nfs/dbraw/zinc/00/32/47/519003247.db2.gz SFDBLAUORMGMKT-UHFFFAOYSA-N 1 0 369.878 2.319 50 30 FEEARO C=CC[N+](CC)(CC)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000005799752 519120254 /nfs/dbraw/zinc/12/02/54/519120254.db2.gz GXTGVVQQYMHEFU-UHFFFAOYSA-O 1 0 362.494 2.122 50 30 FEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CC1CC1)C2 ZINC000014746022 519289812 /nfs/dbraw/zinc/28/98/12/519289812.db2.gz HWFMOGQOFZRZAU-OAHLLOKOSA-N 1 0 360.527 2.115 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccnc1 ZINC000006787092 524054123 /nfs/dbraw/zinc/05/41/23/524054123.db2.gz PTXQINAJIVSWGK-IBOXJLQUSA-N 1 0 355.394 2.048 50 30 FEEARO Cn1c(Cn2ccnc2)nnc1[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000091574370 527072340 /nfs/dbraw/zinc/07/23/40/527072340.db2.gz CSQOFNRLOMXMNX-GOSISDBHSA-N 1 0 361.453 2.311 50 30 FEEARO [NH2+]=C(NCc1c(F)c(F)cc(F)c1F)N1CCN(c2nccs2)CC1 ZINC000095964290 670759262 /nfs/dbraw/zinc/75/92/62/670759262.db2.gz JQYOJIYKXXEPQA-UHFFFAOYSA-N 1 0 373.379 2.336 50 30 FEEARO Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)C[NH+]3CCCCC3)c2c1C#N ZINC000002708649 539351788 /nfs/dbraw/zinc/35/17/88/539351788.db2.gz GTCQGPQDRGTCKI-INIZCTEOSA-N 1 0 364.449 2.281 50 30 FEEARO CCOC(=O)C(=NNc1ccc(Br)cc1)NCCC[NH+](C)C ZINC000003188805 219491041 /nfs/dbraw/zinc/49/10/41/219491041.db2.gz RFTYOTCQYFISSA-UHFFFAOYSA-N 1 0 371.279 2.279 50 30 FEEARO C=CCOc1ccccc1CN1CCN(C2CC[NH+](C)CC2)[C@@H](CCO)C1 ZINC000019840003 220301437 /nfs/dbraw/zinc/30/14/37/220301437.db2.gz HIRUFTJPSUKHAP-NRFANRHFSA-N 1 0 373.541 2.214 50 30 FEEARO COC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1Cc1ccc(-c2ccccc2C#N)o1 ZINC000065426855 221218008 /nfs/dbraw/zinc/21/80/08/221218008.db2.gz HDTPYSUDJKINJH-QAPCUYQASA-N 1 0 353.422 2.496 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1cccnc1 ZINC000019829845 521754123 /nfs/dbraw/zinc/75/41/23/521754123.db2.gz GBHGKKULPGZIAM-YVSRKESGSA-N 1 0 367.405 2.214 50 30 FEEARO COC(=O)[C@H](C)C[N@H+](CC(=O)NC1(C#N)CCCC1)Cc1ccccc1 ZINC000058316384 523864911 /nfs/dbraw/zinc/86/49/11/523864911.db2.gz MIEZDVOWAZAKSD-MRXNPFEDSA-N 1 0 357.454 2.250 50 30 FEEARO Cn1c(CN2CCC(C#N)(c3ccccc3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252570452 527052960 /nfs/dbraw/zinc/05/29/60/527052960.db2.gz WTTIZZBPHPHNND-WOVMCDHWSA-N 1 0 350.470 2.077 50 30 FEEARO [NH2+]=C(NCc1cccc2cccnc21)N1CCN(c2nccs2)CC1 ZINC000095948355 670759567 /nfs/dbraw/zinc/75/95/67/670759567.db2.gz BCXPPNKGXMVLMJ-UHFFFAOYSA-N 1 0 352.467 2.328 50 30 FEEARO NC(=[NH2+])NN=C(C[C@@H]1OC(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000005739377 539416137 /nfs/dbraw/zinc/41/61/37/539416137.db2.gz QRDUENKISWLVKL-CPOQMQJTSA-N 1 0 353.338 2.084 50 30 FEEARO Cc1nn(C)c(C)c1CCC(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000047011261 540284622 /nfs/dbraw/zinc/28/46/22/540284622.db2.gz UXUABRDFGJZSTO-UHFFFAOYSA-N 1 0 367.497 2.432 50 30 FEEARO C=C(C)CNc1nc(COCC)nc2c1CC[N@H+](Cc1c[nH]cn1)CC2 ZINC000072431536 541812491 /nfs/dbraw/zinc/81/24/91/541812491.db2.gz PPQPCQFURMIWIN-UHFFFAOYSA-N 1 0 356.474 2.325 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1ccccc1)[NH+](C)C ZINC000016599635 220187370 /nfs/dbraw/zinc/18/73/70/220187370.db2.gz JRDNKDXQNORWAG-LJQANCHMSA-N 1 0 366.465 2.215 50 30 FEEARO CC[NH+]1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1 ZINC000020756445 220340902 /nfs/dbraw/zinc/34/09/02/220340902.db2.gz OURZJOAJOVHDAD-BJFZXJCHSA-N 1 0 362.514 2.149 50 30 FEEARO COc1ccccc1[C@@H](C[NH2+]C[C@H](O)COc1ccc(C#N)cc1)N(C)C ZINC000023248959 220421129 /nfs/dbraw/zinc/42/11/29/220421129.db2.gz PGGBLDARDSORPT-FXAWDEMLSA-N 1 0 369.465 2.199 50 30 FEEARO COc1nccc(-c2cccc(C(=O)N(C)[C@@H]3CC[N@H+](C)C3)c2)c1C#N ZINC000299788487 533221946 /nfs/dbraw/zinc/22/19/46/533221946.db2.gz PUYBSRAUEVVWIK-MRXNPFEDSA-N 1 0 350.422 2.405 50 30 FEEARO Cc1ccc(C#N)c(N2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)n1 ZINC000107006536 132240581 /nfs/dbraw/zinc/24/05/81/132240581.db2.gz JWGGOOYYMQWEKB-FQEVSTJZSA-N 1 0 371.529 2.008 50 30 FEEARO N#Cc1cccc(N2CC[N@H+](CCCc3ccccc3)[C@@H](CCO)C2)n1 ZINC000072425378 136146524 /nfs/dbraw/zinc/14/65/24/136146524.db2.gz MJRKZSAJTUKJSH-FQEVSTJZSA-N 1 0 350.466 2.459 50 30 FEEARO COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@@H](O)C[NH+]1CCCC1 ZINC000095530246 542981836 /nfs/dbraw/zinc/98/18/36/542981836.db2.gz GBABPIPMGHGCRC-IBGZPJMESA-N 1 0 373.497 2.266 50 30 FEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H]1CCCO1 ZINC000036096091 518988833 /nfs/dbraw/zinc/98/88/33/518988833.db2.gz VGBUTUGSFPSDRN-ROUUACIJSA-N 1 0 365.470 2.248 50 30 FEEARO COc1cc2nc(CSC(=[NH2+])NC3CCCC3)[nH]c(=O)c2cc1OC ZINC000007286278 523068046 /nfs/dbraw/zinc/06/80/46/523068046.db2.gz AYYNEHOJITYSMM-UHFFFAOYSA-N 1 0 362.455 2.431 50 30 FEEARO CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[NH+](CCO)CCO)CC[C@@H]21 ZINC000004027739 219534467 /nfs/dbraw/zinc/53/44/67/219534467.db2.gz UTGGCPQMMNZKJB-DWLFOUALSA-N 1 0 373.493 2.374 50 30 biogenic FEEARO COc1ccc([C@H](CNC(=[NH2+])NC[C@@H]2CCCO2)N2CCCCC2)cc1 ZINC000058193458 540832890 /nfs/dbraw/zinc/83/28/90/540832890.db2.gz RLJQDNAZEWVQPH-OALUTQOASA-N 1 0 360.502 2.306 50 30 FEEARO CC(=O)N1CCc2nc(N)c(C#N)c(-c3cccn3-c3cc[nH+]cc3)c2C1 ZINC000072164129 541793475 /nfs/dbraw/zinc/79/34/75/541793475.db2.gz HEXDMKONGLQAEK-UHFFFAOYSA-N 1 0 358.405 2.293 50 30 FEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH+](CC)CC)C2 ZINC000014733314 220130832 /nfs/dbraw/zinc/13/08/32/220130832.db2.gz KFUAXWHBFLYVNM-OAHLLOKOSA-N 1 0 362.543 2.457 50 30 FEEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000022146409 220379111 /nfs/dbraw/zinc/37/91/11/220379111.db2.gz QYSZFQKBYWSUHH-CQSZACIVSA-N 1 0 367.243 2.295 50 30 FEEARO CC(C)C[N@@H+]1CCCC[C@H]1CCn1ccc2[nH]c(=O)c(C#N)cc2c1=O ZINC000067605134 221262712 /nfs/dbraw/zinc/26/27/12/221262712.db2.gz LMLNCYFVMYXDOF-INIZCTEOSA-N 1 0 354.454 2.462 50 30 FEEARO N#Cc1cccc(CN2CC[NH+]([C@@H]3CCOC4(CCOCC4)C3)CC2)c1 ZINC000082099228 542683602 /nfs/dbraw/zinc/68/36/02/542683602.db2.gz XPDQEEXVZQBLQI-HXUWFJFHSA-N 1 0 355.482 2.404 50 30 FEEARO Cn1c(Cn2cccn2)nnc1[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000091951222 542834132 /nfs/dbraw/zinc/83/41/32/542834132.db2.gz MMKLUSRQVXQYRX-GOSISDBHSA-N 1 0 361.453 2.311 50 30 FEEARO C[N@@H+]1CCN(Cc2ccc(C#N)cc2)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000095387571 542967130 /nfs/dbraw/zinc/96/71/30/542967130.db2.gz MAFWGNIMEYLDHG-QFIPXVFZSA-N 1 0 366.509 2.467 50 30 FEEARO C[NH+](C)CCn1ccnc1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000095512175 542977590 /nfs/dbraw/zinc/97/75/90/542977590.db2.gz XXESLZWKKUCJLB-GOSISDBHSA-N 1 0 351.454 2.336 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccco1 ZINC000101094402 222262266 /nfs/dbraw/zinc/26/22/66/222262266.db2.gz ZABTXXOBJAWKDY-IWAYRVGRSA-N 1 0 356.378 2.412 50 30 FEEARO Cc1c(C[N@H+](C)CCNc2cc([C@H]3CCOC3)ncn2)cc(C#N)n1C ZINC000299796614 533844325 /nfs/dbraw/zinc/84/43/25/533844325.db2.gz NHBMODHSPHSBRX-HNNXBMFYSA-N 1 0 354.458 2.043 50 30 FEEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000004539142 523768630 /nfs/dbraw/zinc/76/86/30/523768630.db2.gz JPZWXZOJJMNYHT-UHFFFAOYSA-N 1 0 359.338 2.284 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccco1 ZINC000006160431 524055110 /nfs/dbraw/zinc/05/51/10/524055110.db2.gz SBJVRCZGZIJWBB-IBOXJLQUSA-N 1 0 355.394 2.048 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccn1 ZINC000020228953 524055994 /nfs/dbraw/zinc/05/59/94/524055994.db2.gz QTMCIGLERXDHCF-INIZCTEOSA-N 1 0 355.394 2.205 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccs1 ZINC000102737725 526482714 /nfs/dbraw/zinc/48/27/14/526482714.db2.gz JLZFJIWGSFVPJA-DPEHCCBOSA-N 1 0 374.466 2.071 50 30 FEEARO N#Cc1cccc(-c2cccc(C(=O)N[C@H]3COC[C@@H]3[NH+]3CCCC3)c2)n1 ZINC000426618095 559739114 /nfs/dbraw/zinc/73/91/14/559739114.db2.gz IPXRHBOJHRYNHH-PMACEKPBSA-N 1 0 362.433 2.213 50 30 FEEARO C=CCOc1c(Br)cc(CNCCC[NH2+]CCO)cc1OC ZINC000013733161 539591789 /nfs/dbraw/zinc/59/17/89/539591789.db2.gz CUBWPXXYLWWNKX-UHFFFAOYSA-N 1 0 373.291 2.084 50 30 FEEARO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022916849 539702776 /nfs/dbraw/zinc/70/27/76/539702776.db2.gz JUTHJVCZRGYUPJ-SFHVURJKSA-N 1 0 350.890 2.247 50 30 FEEARO O=C(CC1=C(c2ccccc2)CCC1=O)N1CC[C@H]2[NH2+]CCC[C@]2(CO)C1 ZINC000072152635 541790145 /nfs/dbraw/zinc/79/01/45/541790145.db2.gz UXXVDIHHYSGYGF-IFMALSPDSA-N 1 0 368.477 2.156 50 30 FEEARO C=CCc1cc(C[N@@H+]2CCc3nc(C)[nH]c(=O)c3CC2)cc(OC)c1O ZINC000067871328 221298459 /nfs/dbraw/zinc/29/84/59/221298459.db2.gz OSZBTBGYAPLRBJ-UHFFFAOYSA-N 1 0 355.438 2.122 50 30 FEEARO COc1ccc(CN2CCC(C#N)CC2)c(OC[C@@H](O)C[NH+]2CCCC2)c1 ZINC000095520348 542978691 /nfs/dbraw/zinc/97/86/91/542978691.db2.gz FJWRKBHHJGKXIM-IBGZPJMESA-N 1 0 373.497 2.266 50 30 FEEARO Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCC[N@@H+](C)C3)CC2)cc1C#N ZINC000095502709 542975405 /nfs/dbraw/zinc/97/54/05/542975405.db2.gz VULZVOLKFALDKF-QGZVFWFLSA-N 1 0 355.486 2.358 50 30 FEEARO COc1ccc([C@@H]2C[N@H+](Cc3cc(C#N)n(C)c3C)C[C@H]2NC(C)=O)cc1 ZINC000091694774 221785171 /nfs/dbraw/zinc/78/51/71/221785171.db2.gz DJBQCCWGYQTFEV-LEWJYISDSA-N 1 0 366.465 2.318 50 30 FEEARO C=CCn1c(S[C@H](C)C(=O)NC2CCCC2)nnc1C1CC[NH2+]CC1 ZINC000426518840 263617161 /nfs/dbraw/zinc/61/71/61/263617161.db2.gz SOPUHUBBCGQSGP-CYBMUJFWSA-N 1 0 363.531 2.471 50 30 FEEARO C=C(C)CNC(=O)[C@@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000011664915 518607768 /nfs/dbraw/zinc/60/77/68/518607768.db2.gz NGSAEUQWMQZPHC-LJQANCHMSA-N 1 0 356.514 2.450 50 30 FEEARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=S)NCCc2ccccc2)CC1 ZINC000004574624 526848855 /nfs/dbraw/zinc/84/88/55/526848855.db2.gz FPLQQSIFDQPWSM-UHFFFAOYSA-N 1 0 374.554 2.321 50 30 FEEARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 ZINC000426548889 559737568 /nfs/dbraw/zinc/73/75/68/559737568.db2.gz VRZJCJNZYOAKFQ-OALUTQOASA-N 1 0 350.422 2.069 50 30 FEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H]1CCCO1 ZINC000104971114 570865822 /nfs/dbraw/zinc/86/58/22/570865822.db2.gz VGBUTUGSFPSDRN-MSOLQXFVSA-N 1 0 365.470 2.248 50 30 FEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@@H]2c2ccccn2)cc1 ZINC000003766474 539373692 /nfs/dbraw/zinc/37/36/92/539373692.db2.gz AJSRSOZGNBAAPV-QGZVFWFLSA-N 1 0 367.405 2.017 50 30 FEEARO C=CCNC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010333922 539516442 /nfs/dbraw/zinc/51/64/42/539516442.db2.gz YONSFUXGZDKMLC-IBGZPJMESA-N 1 0 351.450 2.395 50 30 FEEARO C=CCNC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010333926 539515926 /nfs/dbraw/zinc/51/59/26/539515926.db2.gz YONSFUXGZDKMLC-LJQANCHMSA-N 1 0 351.450 2.395 50 30 FEEARO COc1cc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)cc(OC)c1OC ZINC000018241824 220230265 /nfs/dbraw/zinc/23/02/65/220230265.db2.gz KVHBGQQXYWWNAM-UHFFFAOYSA-N 1 0 354.410 2.216 50 30 FEEARO CC(C)C[N@@H+]1CCCC[C@@H]1CCn1ccc2[nH]c(=O)c(C#N)cc2c1=O ZINC000067605133 221262733 /nfs/dbraw/zinc/26/27/33/221262733.db2.gz LMLNCYFVMYXDOF-MRXNPFEDSA-N 1 0 354.454 2.462 50 30 FEEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@@H]2CCc3ccccc32)CC1 ZINC000092617318 542875816 /nfs/dbraw/zinc/87/58/16/542875816.db2.gz YTXTWHVHBBVZSB-UXHICEINSA-N 1 0 354.498 2.298 50 30 FEEARO N#Cc1cccnc1N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 ZINC000071730438 136139885 /nfs/dbraw/zinc/13/98/85/136139885.db2.gz LQUBFTKTVGVWIF-GOSISDBHSA-N 1 0 367.497 2.256 50 30 FEEARO C[N@@H+]1CCCC[C@@H]1CCC(=O)N1CCN(Cc2ccccc2C#N)CC1 ZINC000095379813 542965668 /nfs/dbraw/zinc/96/56/68/542965668.db2.gz NBYHTFNJGRNWAQ-HXUWFJFHSA-N 1 0 354.498 2.467 50 30 FEEARO Cc1nc[nH]c1CN1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#CCO)s2)C1 ZINC000095379596 542964373 /nfs/dbraw/zinc/96/43/73/542964373.db2.gz RJOWFCKLZFYQJM-DLBZAZTESA-N 1 0 370.522 2.220 50 30 FEEARO C#CCOC[C@H](O)C[N@H+](Cc1cccs1)Cc1ccc2c(c1)OCO2 ZINC000036103496 518311977 /nfs/dbraw/zinc/31/19/77/518311977.db2.gz XGWFUHUIIXVAQX-MRXNPFEDSA-N 1 0 359.447 2.490 50 30 FEEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H]2CCc3ccccc32)CC1 ZINC000242304996 519788684 /nfs/dbraw/zinc/78/86/84/519788684.db2.gz YTXTWHVHBBVZSB-VQTJNVASSA-N 1 0 354.498 2.298 50 30 FEEARO Cc1nn(CC(=O)c2ccccc2)c(C)[n+]1N=Cc1ccccc1[N+](=O)[O-] ZINC000252475100 549666421 /nfs/dbraw/zinc/66/64/21/549666421.db2.gz SPVIBWPQYLDZSG-UHFFFAOYSA-N 1 0 364.385 2.461 50 30 FEEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCCN(c3ncccn3)CC2)s1 ZINC000215995197 571110708 /nfs/dbraw/zinc/11/07/08/571110708.db2.gz YGNYDQKVMPTQSR-UHFFFAOYSA-N 1 0 356.495 2.373 50 30 FEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@@H]2c2cccnc2)cc1 ZINC000003766478 539373353 /nfs/dbraw/zinc/37/33/53/539373353.db2.gz DMYRAWAIWCUEMX-QGZVFWFLSA-N 1 0 367.405 2.017 50 30 FEEARO CCOC(=O)[C@@]1(CCC(C)C)C[C@](C)(C(=O)C[n+]2ccccc2)OC1=O ZINC000001743547 204018087 /nfs/dbraw/zinc/01/80/87/204018087.db2.gz CDQRNCFTFIEAEK-WOJBJXKFSA-N 1 0 362.446 2.235 50 30 FEEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCNC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000060090320 205283859 /nfs/dbraw/zinc/28/38/59/205283859.db2.gz QWZBHAMSPIKOLP-LJQANCHMSA-N 1 0 362.433 2.450 50 30 FEEARO C#CCn1cc(C[NH+]2CCN(c3ncccc3C(N)=O)CC2)c2ccccc21 ZINC000065436170 132305878 /nfs/dbraw/zinc/30/58/78/132305878.db2.gz SBYBYFIGIOZVDL-UHFFFAOYSA-N 1 0 373.460 2.091 50 30 FEEARO O=C1[C@H]2CC[C@H](C[N@@H+](Cc3ccc(C#CCO)s3)C2)N1CC1CCC1 ZINC000095362187 542959997 /nfs/dbraw/zinc/95/99/97/542959997.db2.gz ZBTSXLKFXHTIAM-DLBZAZTESA-N 1 0 358.507 2.315 50 30 FEEARO COCC[N@@H+]1CCC[C@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000097772979 543015978 /nfs/dbraw/zinc/01/59/78/543015978.db2.gz ZIGKJRQOUIPOMI-SFHVURJKSA-N 1 0 355.482 2.429 50 30 FEEARO C#CC[NH+]1CCC(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)CC1 ZINC000065549960 518269362 /nfs/dbraw/zinc/26/93/62/518269362.db2.gz DVSSTCMCZNPSIS-OAHLLOKOSA-N 1 0 361.436 2.253 50 30 FEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccn1 ZINC000008743861 520653936 /nfs/dbraw/zinc/65/39/36/520653936.db2.gz UEERNYHVVPQVCY-HVESIFNPSA-N 1 0 369.421 2.438 50 30 FEEARO CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CC1CC[NH2+]CC1 ZINC000100163134 521324081 /nfs/dbraw/zinc/32/40/81/521324081.db2.gz OFBDSRCZEUECEQ-FYJGNVAPSA-N 1 0 371.441 2.445 50 30 FEEARO CCc1ccc([C@H](CNC(=O)N2CCC[C@H](NC(C)=O)C2)[NH+](C)C)cc1 ZINC000330470578 554125714 /nfs/dbraw/zinc/12/57/14/554125714.db2.gz ATWFLUGWXMRRKM-OALUTQOASA-N 1 0 360.502 2.366 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccncc1 ZINC000019884646 539670545 /nfs/dbraw/zinc/67/05/45/539670545.db2.gz HQPHMPDOVJJLHU-OAHLLOKOSA-N 1 0 357.435 2.283 50 30 FEEARO COCCOC(=NC(=O)c1cccc(F)c1)NCC[NH+]1CCCCC1 ZINC000035817236 539983909 /nfs/dbraw/zinc/98/39/09/539983909.db2.gz HHUNUWBVYJEVPC-UHFFFAOYSA-N 1 0 351.422 2.060 50 30 FEEARO C[C@H]1C[NH+](CCCNC(=O)CSCc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000040120884 205058855 /nfs/dbraw/zinc/05/88/55/205058855.db2.gz XXJRQJZPQJPZDI-HOTGVXAUSA-N 1 0 361.511 2.407 50 30 FEEARO N#Cc1cccnc1N1CCC(NC(=O)C2([NH+]3CCCC3)CCCC2)CC1 ZINC000299790983 132300393 /nfs/dbraw/zinc/30/03/93/132300393.db2.gz CBWLUVIOMORETG-UHFFFAOYSA-N 1 0 367.497 2.447 50 30 FEEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(Cc1ccc(C#CC(C)(C)O)cc1)C2 ZINC000091486639 542810841 /nfs/dbraw/zinc/81/08/41/542810841.db2.gz ROQRMFSRLMUFOA-LEWJYISDSA-N 1 0 356.510 2.352 50 30 FEEARO Cn1c(Cn2ccnc2)nnc1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000091830181 542827264 /nfs/dbraw/zinc/82/72/64/542827264.db2.gz BDIZAKBXWHLPGZ-UHFFFAOYSA-N 1 0 361.453 2.311 50 30 FEEARO C=CC[NH+]1CCC(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccc(C)cc2)CC1 ZINC000096181276 542994931 /nfs/dbraw/zinc/99/49/31/542994931.db2.gz KJPJVCQAWZNXEU-ICSRJNTNSA-N 1 0 355.482 2.281 50 30 FEEARO COC(=O)c1sc2c(c1/[NH+]=C/N1C[C@@H](C)O[C@@H](C)C1)NC(=O)CS2 ZINC000100933968 222258052 /nfs/dbraw/zinc/25/80/52/222258052.db2.gz IFURXWRPCMPIOV-YJGMGPPYSA-N 1 0 369.468 2.348 50 30 FEEARO C=CCC(=O)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019745859 518684552 /nfs/dbraw/zinc/68/45/52/518684552.db2.gz LSQAANTXMAFLQP-GOSISDBHSA-N 1 0 371.481 2.100 50 30 FEEARO C=CC[NH2+]Cc1ccc(OC[C@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000040721202 518953517 /nfs/dbraw/zinc/95/35/17/518953517.db2.gz ACZVUMBQWUHKSS-FQEVSTJZSA-N 1 0 367.449 2.265 50 30 FEEARO C=CCn1cc(C[NH2+]CCNS(=O)(=O)c2ccc(Cl)cc2)c(C)n1 ZINC000055307285 519280386 /nfs/dbraw/zinc/28/03/86/519280386.db2.gz IHJWAQOXHXZVJO-UHFFFAOYSA-N 1 0 368.890 2.099 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1cccnc1 ZINC000020218960 521755920 /nfs/dbraw/zinc/75/59/20/521755920.db2.gz GBHGKKULPGZIAM-UYNHHXCZSA-N 1 0 367.405 2.214 50 30 FEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(OC)c(OC)cc2OC)cc1 ZINC000004270859 523371435 /nfs/dbraw/zinc/37/14/35/523371435.db2.gz YSRZFFNRLSSYPZ-UHFFFAOYSA-N 1 0 360.366 2.198 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000005445158 524054351 /nfs/dbraw/zinc/05/43/51/524054351.db2.gz XROCGWXRWNIVLZ-SELCWUDQSA-N 1 0 365.433 2.455 50 30 FEEARO COc1ccccc1NC1=N[C@@H](c2ccc(OC)c(OC)c2)NC(=[NH2+])N1 ZINC000005275103 524329233 /nfs/dbraw/zinc/32/92/33/524329233.db2.gz OPLALQAGCPXUSD-INIZCTEOSA-N 1 0 355.398 2.116 50 30 FEEARO Cn1c(Cn2ccnc2)nnc1C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000091621482 527072824 /nfs/dbraw/zinc/07/28/24/527072824.db2.gz YPNKTXHDXPBHTR-UHFFFAOYSA-N 1 0 361.453 2.311 50 30 FEEARO C[NH+]1CCN(CCCOc2ccccc2CN2CCC[C@H](C#N)C2)CC1 ZINC000216196240 548676545 /nfs/dbraw/zinc/67/65/45/548676545.db2.gz JTDASDURFMOAMZ-LJQANCHMSA-N 1 0 356.514 2.438 50 30 FEEARO C=CCn1c(S[C@H](C)C(=O)NC(C)(C)C)nnc1C1CC[NH2+]CC1 ZINC000426701567 559740529 /nfs/dbraw/zinc/74/05/29/559740529.db2.gz GWQHIAVTGFKOTJ-GFCCVEGCSA-N 1 0 351.520 2.326 50 30 FEEARO C=C(Cl)Cn1c(=O)c(C[NH2+]CCn2cncn2)cc2ccc(F)cc21 ZINC000011969603 669999917 /nfs/dbraw/zinc/99/99/17/669999917.db2.gz QIXOETLHGSNCST-UHFFFAOYSA-N 1 0 361.808 2.274 50 30 FEEARO Cc1cc(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)n1Cc1cccs1 ZINC000006948788 539442798 /nfs/dbraw/zinc/44/27/98/539442798.db2.gz OCNBEFJYJCRTAN-UHFFFAOYSA-O 1 0 354.455 2.484 50 30 FEEARO O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(-c2ccccc2)cc1 ZINC000007966377 539472997 /nfs/dbraw/zinc/47/29/97/539472997.db2.gz MIFBWKPJXKSZTN-UHFFFAOYSA-O 1 0 361.421 2.246 50 30 FEEARO N#Cc1c(NC(=O)CC[NH+]2CCC(C(N)=O)CC2)sc2c1CCCC2 ZINC000012783710 539573720 /nfs/dbraw/zinc/57/37/20/539573720.db2.gz VOKVLQDFZNHVGB-UHFFFAOYSA-N 1 0 360.483 2.024 50 30 FEEARO Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(C#N)cc2)CC1 ZINC000024364527 539730213 /nfs/dbraw/zinc/73/02/13/539730213.db2.gz VOHBOHBFQOBGSI-LJQANCHMSA-N 1 0 351.450 2.429 50 30 FEEARO CC(C)(O)C#Cc1ccc(CN2CCN([C@H]3C[NH+]4CCC3CC4)CC2)s1 ZINC000065370565 541235500 /nfs/dbraw/zinc/23/55/00/541235500.db2.gz FCYWDLNWTFQAHE-FQEVSTJZSA-N 1 0 373.566 2.082 50 30 FEEARO CCn1c(=O)[nH]nc1C1CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000065488404 541240341 /nfs/dbraw/zinc/24/03/41/541240341.db2.gz CJYHYAVOKULFMJ-UHFFFAOYSA-N 1 0 368.481 2.093 50 30 FEEARO CCn1cc(C[N@H+]2CCc3nnc(Cc4cccnc4)n3CC2)cc1C#N ZINC000072151349 541789536 /nfs/dbraw/zinc/78/95/36/541789536.db2.gz KPXADCISIQSIHQ-UHFFFAOYSA-N 1 0 361.453 2.015 50 30 FEEARO C=CCOc1cccc(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)c1 ZINC000072479009 541821541 /nfs/dbraw/zinc/82/15/41/541821541.db2.gz ILTOEWRONDQNPO-AZUAARDMSA-N 1 0 358.482 2.447 50 30 FEEARO CCC[NH+]1CCN(CC(=O)Nc2nc(C)c(C(=O)OCC)s2)CC1 ZINC000023253467 204799677 /nfs/dbraw/zinc/79/96/77/204799677.db2.gz CKRKJNXSLMPXPF-UHFFFAOYSA-N 1 0 354.476 2.244 50 30 FEEARO CC[N+](CC)=C1S[C@]2(C)CS(=O)(=O)C[C@]2(Br)S1 ZINC000004935895 206183956 /nfs/dbraw/zinc/18/39/56/206183956.db2.gz MQFOQDBSHUNOEK-ZJUUUORDSA-N 1 0 359.356 2.153 50 30 FEEARO C#CCOC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022805129 206392489 /nfs/dbraw/zinc/39/24/89/206392489.db2.gz BBPRXQMYQJRYDK-QFIPXVFZSA-N 1 0 364.489 2.404 50 30 FEEARO N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CC2)cc1 ZINC000097681722 132230551 /nfs/dbraw/zinc/23/05/51/132230551.db2.gz RHHWVXLQSQHCEZ-WOJBJXKFSA-N 1 0 352.482 2.471 50 30 FEEARO N#Cc1ccc(N2CCC([N@@H+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)nc1 ZINC000071767768 136140989 /nfs/dbraw/zinc/14/09/89/136140989.db2.gz IXAIBNURZITPOJ-SFHVURJKSA-N 1 0 367.497 2.256 50 30 FEEARO C#CCOc1ccc(F)cc1NC(=O)NC1CC[NH+](C[C@@H](O)CC)CC1 ZINC000095996553 542986048 /nfs/dbraw/zinc/98/60/48/542986048.db2.gz XWAVOEXRXGESED-INIZCTEOSA-N 1 0 363.433 2.195 50 30 FEEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H]1CCCO1 ZINC000036096094 518989107 /nfs/dbraw/zinc/98/91/07/518989107.db2.gz VGBUTUGSFPSDRN-ZWKOTPCHSA-N 1 0 365.470 2.248 50 30 FEEARO N#Cc1c(-c2ccccc2)[n+](=O)c2cc(N3CCOCC3)c(F)cc2n1O ZINC000334157413 554682267 /nfs/dbraw/zinc/68/22/67/554682267.db2.gz IVNHNUFUXBRHBB-UHFFFAOYSA-N 1 0 367.360 2.307 50 30 FEEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(c3cc(=O)[nH]cn3)CC2)s1 ZINC000023431267 670048480 /nfs/dbraw/zinc/04/84/80/670048480.db2.gz IXGSUKHVIZWQQB-UHFFFAOYSA-N 1 0 357.479 2.333 50 30 FEEARO C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)/C=C\c2ccco2)CC1 ZINC000033405673 717121090 /nfs/dbraw/zinc/12/10/90/717121090.db2.gz AUQJRKWHTYLFER-HJWRWDBZSA-O 1 0 372.420 2.359 50 30 FEEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)c(OC)c1OC ZINC000018222890 539648245 /nfs/dbraw/zinc/64/82/45/539648245.db2.gz PDHJLDKUGMGOGM-UHFFFAOYSA-N 1 0 354.410 2.216 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1 ZINC000019884322 539670731 /nfs/dbraw/zinc/67/07/31/539670731.db2.gz UNZDTJNIIQYUEC-KRWDZBQOSA-N 1 0 351.406 2.222 50 30 FEEARO NC(=O)c1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 ZINC000001958013 204023571 /nfs/dbraw/zinc/02/35/71/204023571.db2.gz PPQKVVBKLITEQV-UHFFFAOYSA-O 1 0 360.393 2.208 50 30 FEEARO CCOC(=O)c1c(NC(=O)C[n+]2ccc(N(C)C)cc2)sc2c1CCC2 ZINC000007748698 204306197 /nfs/dbraw/zinc/30/61/97/204306197.db2.gz IYILALSZHVHPDD-UHFFFAOYSA-O 1 0 374.486 2.406 50 30 FEEARO N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C[NH+]2CCCC2)cc1Cl ZINC000058181524 205255589 /nfs/dbraw/zinc/25/55/89/205255589.db2.gz GVLCWPOCXJUUGN-CQSZACIVSA-N 1 0 353.875 2.461 50 30 FEEARO N#Cc1c(N)nc2c(c1-c1ccccc1OCCn1ccnc1)C[C@@H]([NH3+])CC2 ZINC000071752500 205440107 /nfs/dbraw/zinc/44/01/07/205440107.db2.gz GGVNOFNWZSXJBJ-AWEZNQCLSA-N 1 0 374.448 2.294 50 30 FEEARO C[C@@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000237328581 206100199 /nfs/dbraw/zinc/10/01/99/206100199.db2.gz ZDQIOAVQOFWYCB-PWSUYJOCSA-N 1 0 361.389 2.325 50 30 FEEARO C[C@H](NC(=O)CC[NH+]1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1 ZINC000193770038 132266900 /nfs/dbraw/zinc/26/69/00/132266900.db2.gz UDSJIPWPSHPPFZ-KRWDZBQOSA-N 1 0 363.465 2.343 50 30 FEEARO C=CCN1CC[C@@]2(CN(c3nc(C)cc(C)c3C#N)CC[N@H+]2C)CCC1=O ZINC000107410780 132373403 /nfs/dbraw/zinc/37/34/03/132373403.db2.gz CCHXBGAMGSIAGE-OAQYLSRUSA-N 1 0 367.497 2.259 50 30 FEEARO [NH2+]=C(NCc1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1 ZINC000095948290 263429581 /nfs/dbraw/zinc/42/95/81/263429581.db2.gz RLEXXQLJBZDWRV-UHFFFAOYSA-N 1 0 370.428 2.234 50 30 FEEARO CN1CC[NH+](C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1 ZINC000019891793 523905259 /nfs/dbraw/zinc/90/52/59/523905259.db2.gz ANEYDMMUSYLRHH-MRXNPFEDSA-N 1 0 351.450 2.044 50 30 FEEARO C[N@@H+]1CCN(C[C@H](O)COc2ccc(CC#N)cc2)[C@H](c2ccccc2)C1 ZINC000022782791 523907742 /nfs/dbraw/zinc/90/77/42/523907742.db2.gz PYQHUAKAECCZRV-UNMCSNQZSA-N 1 0 365.477 2.481 50 30 FEEARO N#CCC[C@@H](C#N)CN1C(=O)N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000058179242 526464041 /nfs/dbraw/zinc/46/40/41/526464041.db2.gz JBYZOCSPCCQTNG-PXNSSMCTSA-N 1 0 365.437 2.017 50 30 FEEARO N#CCC[C@H](C#N)CN1C(=O)N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000225165035 526465373 /nfs/dbraw/zinc/46/53/73/526465373.db2.gz JBYZOCSPCCQTNG-XLIONFOSSA-N 1 0 365.437 2.017 50 30 FEEARO NC(=[NH2+])NN=C(C[C@H]1OC(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000005739490 526817752 /nfs/dbraw/zinc/81/77/52/526817752.db2.gz QRDUENKISWLVKL-KWPCUBQOSA-N 1 0 353.338 2.084 50 30 FEEARO Cc1noc([C@]23CN(Cc4ccc(F)c(C#N)c4)C[C@H]2C[N@H+](C)CC3)n1 ZINC000685941132 571100490 /nfs/dbraw/zinc/10/04/90/571100490.db2.gz SKVFCQCGXWXADX-VQIMIIECSA-N 1 0 355.417 2.094 50 30 FEEARO C[NH+](C)C[C@@H](/C(Cc1ccccc1)=N\NC(=S)NN)c1ccccc1 ZINC000005668216 204219835 /nfs/dbraw/zinc/21/98/35/204219835.db2.gz WRKAJEFZCXGQOX-RTAFMGCNSA-N 1 0 355.511 2.268 50 30 FEEARO CCN1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000020112153 206328047 /nfs/dbraw/zinc/32/80/47/206328047.db2.gz PWZIDACZWRSZDD-WHHPXKAQSA-N 1 0 362.514 2.151 50 30 FEEARO N#Cc1cccnc1N1CCC([NH2+][C@H]2CCOC3(CCOCC3)C2)CC1 ZINC000082121502 132196392 /nfs/dbraw/zinc/19/63/92/132196392.db2.gz OWEYEQGDJOWPDM-SFHVURJKSA-N 1 0 356.470 2.240 50 30 FEEARO CCC[C@H]1C[N@@H+](C2CCN(C(C)=O)CC2)C[C@@H]1Nc1ccc(C#N)cn1 ZINC000092002948 542835752 /nfs/dbraw/zinc/83/57/52/542835752.db2.gz ADBYYDDRBFDYSX-HKUYNNGSSA-N 1 0 355.486 2.477 50 30 FEEARO COc1ccc(CC[NH+]2CCN(c3nnc(C)c(C)c3C#N)CC2)cc1 ZINC000058180739 136130742 /nfs/dbraw/zinc/13/07/42/136130742.db2.gz ROWHCLCXHWCUMC-UHFFFAOYSA-N 1 0 351.454 2.338 50 30 FEEARO C=CCn1cc(C[N@@H+]2CCc3nc(C)nc(N4CC=CC4)c3CC2)cn1 ZINC000102030026 543056503 /nfs/dbraw/zinc/05/65/03/543056503.db2.gz XZMZLCGSBOFLCT-UHFFFAOYSA-N 1 0 350.470 2.145 50 30 FEEARO C=CCN1CC[C@@]2(CN(Cc3ccc(CC)cn3)CC[N@@H+]2C)CCC1=O ZINC000107698237 543276291 /nfs/dbraw/zinc/27/62/91/543276291.db2.gz JYIVXSJXFLDAAC-OAQYLSRUSA-N 1 0 356.514 2.329 50 30 FEEARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CNC(=O)CN2CCOCC2=O)C1 ZINC000329861672 554020912 /nfs/dbraw/zinc/02/09/12/554020912.db2.gz QLJMKHRYKZOFHD-CALCHBBNSA-N 1 0 373.497 2.480 50 30 FEEARO C[NH+]1CCN(CCc2cn3ncc(C#N)c3nc2-c2ccc(F)cc2)CC1 ZINC000020218658 539673431 /nfs/dbraw/zinc/67/34/31/539673431.db2.gz TWBDFOPPOGKEHE-UHFFFAOYSA-N 1 0 364.428 2.197 50 30 FEEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000022146405 539692014 /nfs/dbraw/zinc/69/20/14/539692014.db2.gz QYSZFQKBYWSUHH-AWEZNQCLSA-N 1 0 367.243 2.295 50 30 FEEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)cc1Cn1cccn1 ZINC000072171617 541795513 /nfs/dbraw/zinc/79/55/13/541795513.db2.gz ZMELBCIFNHLGOS-UHFFFAOYSA-N 1 0 360.421 2.102 50 30 FEEARO Cc1cc(N2CCC3(CCC(=O)N(CC[NH+](C)C)C3)CC2)nc(C)c1C#N ZINC000091915427 132204620 /nfs/dbraw/zinc/20/46/20/132204620.db2.gz QCXMTRIGNWCQBA-UHFFFAOYSA-N 1 0 369.513 2.341 50 30 FEEARO COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@H](O)C[NH+]1CCCC1 ZINC000095530245 542982131 /nfs/dbraw/zinc/98/21/31/542982131.db2.gz GBABPIPMGHGCRC-LJQANCHMSA-N 1 0 373.497 2.266 50 30 FEEARO COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013570637 524174337 /nfs/dbraw/zinc/17/43/37/524174337.db2.gz BVOBHVMGPNNOLW-KRWDZBQOSA-N 1 0 370.405 2.428 50 30 FEEARO C[C@@H](c1ccccc1Cl)N1CC[NH+](CCC(=O)N(CC#N)CC#N)CC1 ZINC000058134905 526103005 /nfs/dbraw/zinc/10/30/05/526103005.db2.gz PLROEYHQBCDVJR-INIZCTEOSA-N 1 0 373.888 2.284 50 30 FEEARO Cn1cnnc1CC1CC[NH+](Cc2ccc(C#CC(C)(C)O)s2)CC1 ZINC000055132350 540630898 /nfs/dbraw/zinc/63/08/98/540630898.db2.gz KRQKNQCXBRYGJU-UHFFFAOYSA-N 1 0 358.511 2.454 50 30 FEEARO N#Cc1ccc(COCC2CC[NH+](CC(=O)NC[C@@H]3CCCO3)CC2)cc1 ZINC000075156595 205034959 /nfs/dbraw/zinc/03/49/59/205034959.db2.gz XMDNYQKCEBFKHJ-FQEVSTJZSA-N 1 0 371.481 2.082 50 30 FEEARO COc1cc(C#N)ccc1OCC(=O)N(CC[NH+](C)C)Cc1ccc(C)o1 ZINC000058225319 205266165 /nfs/dbraw/zinc/26/61/65/205266165.db2.gz HXMCLWAXLPBYMO-UHFFFAOYSA-N 1 0 371.437 2.438 50 30 FEEARO N#Cc1cc2c(ccn(CC3CC[NH+](Cc4ccccc4)CC3)c2=O)[nH]c1=O ZINC000067655066 205381072 /nfs/dbraw/zinc/38/10/72/205381072.db2.gz RZIZGLOQJPRCKZ-UHFFFAOYSA-N 1 0 374.444 2.474 50 30 FEEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCCC[C@@H]1CO ZINC000006623742 206204572 /nfs/dbraw/zinc/20/45/72/206204572.db2.gz VQSWXEJDECKEJC-UJXCDSABSA-N 1 0 363.498 2.360 50 30 FEEARO C[C@H](C(=O)Nc1ccccc1C#N)N1CC[C@H](OCC[NH+]2CCCCC2)C1 ZINC000079105456 542499886 /nfs/dbraw/zinc/49/98/86/542499886.db2.gz VGTPLZNXXXUSLG-MJGOQNOKSA-N 1 0 370.497 2.462 50 30 FEEARO OCC#Cc1csc(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)c1 ZINC000095354983 542958452 /nfs/dbraw/zinc/95/84/52/542958452.db2.gz QPVNVXOWNACTFG-PKOBYXMFSA-N 1 0 360.523 2.167 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000102741348 543078770 /nfs/dbraw/zinc/07/87/70/543078770.db2.gz JNHXOGDHVHIMTI-GROYHEBESA-N 1 0 368.437 2.010 50 30 FEEARO CCC#CCN1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000082138588 521058389 /nfs/dbraw/zinc/05/83/89/521058389.db2.gz OPXQRSRRVCHXEX-LJQANCHMSA-N 1 0 368.525 2.288 50 30 FEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cc3c(c(OC)c2)OCO3)cc1 ZINC000085408773 523865307 /nfs/dbraw/zinc/86/53/07/523865307.db2.gz PEKRFKUGZGIWHN-UHFFFAOYSA-N 1 0 358.350 2.104 50 30 FEEARO C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CC[N@@H+]4CCC[C@H]4C3)sc2C1 ZINC000239025454 524721077 /nfs/dbraw/zinc/72/10/77/524721077.db2.gz BQXPOWKWSSMFGL-KGLIPLIRSA-N 1 0 358.511 2.463 50 30 FEEARO N#Cc1ccc(N2CC[C@H](N3C[C@@H]4C[N@@H+]5CCCC[C@H]5[C@@H]4C3)C2=O)cc1 ZINC000252549668 549674250 /nfs/dbraw/zinc/67/42/50/549674250.db2.gz RPEDYSZQWSRKQG-RNQOJCNYSA-N 1 0 350.466 2.080 50 30 FEEARO CCCOC(=NC(=O)c1ccc2c(c1)OCO2)NCC[NH+]1CCCCC1 ZINC000004590143 539387892 /nfs/dbraw/zinc/38/78/92/539387892.db2.gz VTUYGYKDBRRWNM-UHFFFAOYSA-N 1 0 361.442 2.414 50 30 FEEARO Cc1cccc(C[NH+]2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)c1 ZINC000023254263 539709971 /nfs/dbraw/zinc/70/99/71/539709971.db2.gz RRXTUCXYTRUTCN-NRFANRHFSA-N 1 0 365.477 2.424 50 30 FEEARO COc1cc(C#N)ccc1OCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000024536188 539733799 /nfs/dbraw/zinc/73/37/99/539733799.db2.gz JKMJRHODEJCSRB-SFHVURJKSA-N 1 0 365.433 2.336 50 30 FEEARO CCC[C@]1(C2CC[NH2+]CC2)NC(=O)N(CCc2ccc(C#N)cc2)C1=O ZINC000067909789 541527587 /nfs/dbraw/zinc/52/75/87/541527587.db2.gz WLPYENSMUCUABO-HXUWFJFHSA-N 1 0 354.454 2.191 50 30 FEEARO CC(C)(O)C#Cc1cccc(C(=O)N2CCCO[C@@H](C[NH+]3CCCC3)C2)c1 ZINC000216160510 203857521 /nfs/dbraw/zinc/85/75/21/203857521.db2.gz CBIQPYRQHXZAJZ-FQEVSTJZSA-N 1 0 370.493 2.136 50 30 FEEARO Cc1cc(=O)n2c3ccccc3n(C[C@H](O)C[NH+]3CCCCC3)c2c1C#N ZINC000002708648 204051900 /nfs/dbraw/zinc/05/19/00/204051900.db2.gz GTCQGPQDRGTCKI-MRXNPFEDSA-N 1 0 364.449 2.281 50 30 FEEARO C[NH+]1CCN([C@@H](CNC(=O)c2ccc(C#N)cc2)c2ccsc2)CC1 ZINC000022765594 206393280 /nfs/dbraw/zinc/39/32/80/206393280.db2.gz PMXKAJBFAOPBOG-SFHVURJKSA-N 1 0 354.479 2.338 50 30 FEEARO CC(C)c1ccc(C#N)c(N2CC[C@H]([NH+]3CCOCC3)[C@H](CCCO)C2)n1 ZINC000091665547 132203088 /nfs/dbraw/zinc/20/30/88/132203088.db2.gz IAFQOHPOXRUQCN-QUCCMNQESA-N 1 0 372.513 2.376 50 30 FEEARO Cc1ccc(C#N)c(N2CC[N@@H+](C)[C@]3(C2)CCC(=O)N(CC2CC2)CC3)n1 ZINC000230196837 132289221 /nfs/dbraw/zinc/28/92/21/132289221.db2.gz JIAZOXPXDFXEMV-OAQYLSRUSA-N 1 0 367.497 2.175 50 30 FEEARO C=CCN1CC[C@]2(C[N@H+](C3Cc4ccccc4C3)CCN2C)CCC1=O ZINC000091440966 542807564 /nfs/dbraw/zinc/80/75/64/542807564.db2.gz NYPNDSWFAKXPMW-QFIPXVFZSA-N 1 0 353.510 2.339 50 30 FEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cc(OC)c3c(c2)OCCO3)cc1 ZINC000085413297 523865069 /nfs/dbraw/zinc/86/50/69/523865069.db2.gz VCOVBJARNGXRBP-UHFFFAOYSA-N 1 0 372.377 2.147 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccnc1 ZINC000019884725 524055392 /nfs/dbraw/zinc/05/53/92/524055392.db2.gz OBPKEJISUCALMU-INIZCTEOSA-N 1 0 355.394 2.205 50 30 FEEARO C[C@@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000269678318 525012005 /nfs/dbraw/zinc/01/20/05/525012005.db2.gz ZDQIOAVQOFWYCB-ZYHUDNBSSA-N 1 0 361.389 2.325 50 30 FEEARO N#CCC[C@H](C#N)CN1C(=O)N[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000225165082 526465276 /nfs/dbraw/zinc/46/52/76/526465276.db2.gz JBYZOCSPCCQTNG-YLJYHZDGSA-N 1 0 365.437 2.017 50 30 FEEARO Cn1c(Cn2ccnc2)nnc1[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000091574371 527072936 /nfs/dbraw/zinc/07/29/36/527072936.db2.gz CSQOFNRLOMXMNX-SFHVURJKSA-N 1 0 361.453 2.311 50 30 FEEARO C#CC[C@]1(C(=O)NCC(C)(C)C[NH+](C)C)CCCN1C(=O)OC(C)(C)C ZINC000253422972 549688818 /nfs/dbraw/zinc/68/88/18/549688818.db2.gz OAIHOTHALLQEKG-HXUWFJFHSA-N 1 0 365.518 2.483 50 30 FEEARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)CN2CCOCC2=O)C1 ZINC000329861673 554020963 /nfs/dbraw/zinc/02/09/63/554020963.db2.gz QLJMKHRYKZOFHD-IAGOWNOFSA-N 1 0 373.497 2.480 50 30 FEEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@H]4CO)[C@H]3[C@@H]3O[C@]312 ZINC000004028564 539375090 /nfs/dbraw/zinc/37/50/90/539375090.db2.gz WVSCSEOKEKFLHB-QZSBMYPVSA-N 1 0 363.498 2.359 50 30 biogenic FEEARO COc1ccc([C@@H](CNC(=[NH2+])NC[C@@H]2CCCO2)N2CCCCC2)cc1 ZINC000058193457 540832718 /nfs/dbraw/zinc/83/27/18/540832718.db2.gz RLJQDNAZEWVQPH-RBUKOAKNSA-N 1 0 360.502 2.306 50 30 FEEARO C=CCn1ncc(C[N@@H+]2CCc3ncnc(N4CC=CC4)c3CC2)c1C ZINC000102586816 543073404 /nfs/dbraw/zinc/07/34/04/543073404.db2.gz DUGKVGCGMJFDPZ-UHFFFAOYSA-N 1 0 350.470 2.145 50 30 FEEARO CN1CCN(C(=O)CC2CC[NH+](Cc3ccc(C#N)c(F)c3)CC2)CC1 ZINC000192103850 328299965 /nfs/dbraw/zinc/29/99/65/328299965.db2.gz WQQNHWVGLOOTIE-UHFFFAOYSA-N 1 0 358.461 2.073 50 30 FEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@H]2c2cccnc2)cc1 ZINC000003766477 539373764 /nfs/dbraw/zinc/37/37/64/539373764.db2.gz DMYRAWAIWCUEMX-KRWDZBQOSA-N 1 0 367.405 2.017 50 30 FEEARO [NH2+]=C(Nc1ccc2c(c1)OCCO2)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000004654391 207035691 /nfs/dbraw/zinc/03/56/91/207035691.db2.gz JEBZCLIHDXMYDF-UHFFFAOYSA-N 1 0 363.377 2.266 50 30 FEEARO NC(=[NH2+])N=NC(C=Cc1ccc([N+](=O)[O-])o1)=CCc1ccc([N+](=O)[O-])o1 ZINC000008767800 207247982 /nfs/dbraw/zinc/24/79/82/207247982.db2.gz XQCFHQBGMWUEMY-ZPUQHVIOSA-N 1 0 360.286 2.045 50 30 in-man FEEARO N#Cc1c(NC(=O)NCc2ccc3c(c2)OCO3)sc2c1CC[NH2+]C2 ZINC000040151634 208235364 /nfs/dbraw/zinc/23/53/64/208235364.db2.gz CVLYWGRSFOODCX-UHFFFAOYSA-N 1 0 356.407 2.316 50 30 FEEARO C=CCn1cc(C[NH+]2CCC(c3nnc(CN(C)C)n3C3CC3)CC2)cn1 ZINC000082160973 542686170 /nfs/dbraw/zinc/68/61/70/542686170.db2.gz QMOAFHYQRFPZNO-UHFFFAOYSA-N 1 0 369.517 2.437 50 30 FEEARO C[NH+]1CCN(C[C@H](C#N)[C@H](O)c2cc(-c3ccccc3Cl)on2)CC1 ZINC000096316075 542997776 /nfs/dbraw/zinc/99/77/76/542997776.db2.gz SPNKJTWDXPBXOO-UGSOOPFHSA-N 1 0 360.845 2.416 50 30 FEEARO C=CC[NH2+]Cc1ccc(OC[C@@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000040721200 518953110 /nfs/dbraw/zinc/95/31/10/518953110.db2.gz ACZVUMBQWUHKSS-HXUWFJFHSA-N 1 0 367.449 2.265 50 30 FEEARO CCCCCCCCC(NCC[NH+](C)C)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000097949815 519974778 /nfs/dbraw/zinc/97/47/78/519974778.db2.gz DGEXDHMCQLFXGE-UHFFFAOYSA-N 1 0 366.506 2.193 50 30 FEEARO CCOc1ccc(N(CCC#N)C(=O)CSc2nc(N)cc(N)[nH+]2)cc1 ZINC000010991448 521028816 /nfs/dbraw/zinc/02/88/16/521028816.db2.gz VYWNFALCUDRMFQ-UHFFFAOYSA-N 1 0 372.454 2.079 50 30 FEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)o1 ZINC000102730437 525944406 /nfs/dbraw/zinc/94/44/06/525944406.db2.gz CZTOUOXPJYTBSN-HVESIFNPSA-N 1 0 369.421 2.356 50 30 FEEARO COCC[NH+]1CCC(C(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1 ZINC000299777797 553613763 /nfs/dbraw/zinc/61/37/63/553613763.db2.gz HUVAJDHTURVDAF-UHFFFAOYSA-N 1 0 355.482 2.429 50 30 FEEARO Cc1ncc(CNC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)s1 ZINC000329822700 554012444 /nfs/dbraw/zinc/01/24/44/554012444.db2.gz PZRWCCUJVGIOGZ-UHFFFAOYSA-N 1 0 352.504 2.442 50 30 FEEARO CN1CC[C@@H]([N@H+](C)CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000426477194 570606353 /nfs/dbraw/zinc/60/63/53/570606353.db2.gz JQGRTPKUFIJVMV-LJQANCHMSA-N 1 0 354.498 2.096 50 30 FEEARO C=CCC(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019745861 539668304 /nfs/dbraw/zinc/66/83/04/539668304.db2.gz LSQAANTXMAFLQP-SFHVURJKSA-N 1 0 371.481 2.100 50 30 FEEARO Cc1cccc(C[NH+]2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)c1 ZINC000023254260 539710054 /nfs/dbraw/zinc/71/00/54/539710054.db2.gz RRXTUCXYTRUTCN-OAQYLSRUSA-N 1 0 365.477 2.424 50 30 FEEARO C=CCOc1c(Br)cc(C[NH2+]CCOCCO)cc1OC ZINC000028426885 539832029 /nfs/dbraw/zinc/83/20/29/539832029.db2.gz AMKOAKNURDSCMG-UHFFFAOYSA-N 1 0 360.248 2.121 50 30 FEEARO C=CCn1cc(C[NH2+]CCN2N=C(c3ccccc3)CCC2=O)c(C)n1 ZINC000055196490 540634285 /nfs/dbraw/zinc/63/42/85/540634285.db2.gz CVQWHYWSOOVSOQ-UHFFFAOYSA-N 1 0 351.454 2.494 50 30 FEEARO C[C@@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000237400086 209347231 /nfs/dbraw/zinc/34/72/31/209347231.db2.gz NKNMQSSUQGBTIT-YGRLFVJLSA-N 1 0 361.389 2.467 50 30 FEEARO COc1cc2c(cc1-c1c(C#N)c(N)nc3c1[C@H]1CC[C@@H](C3)[NH2+]1)OCCO2 ZINC000071388605 541766581 /nfs/dbraw/zinc/76/65/81/541766581.db2.gz OPJUDQCWGNHBIZ-GXFFZTMASA-N 1 0 364.405 2.331 50 30 FEEARO N#Cc1c(N)nc2c(c1-c1cnc(NCc3ccccc3)nc1)C[NH2+]CC2 ZINC000072137010 208806451 /nfs/dbraw/zinc/80/64/51/208806451.db2.gz VXSLCKAJCSAPHC-UHFFFAOYSA-N 1 0 357.421 2.250 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1cccnc1 ZINC000100914323 521756223 /nfs/dbraw/zinc/75/62/23/521756223.db2.gz ZJCDQMPFJDDDPF-DVBCCOPCSA-N 1 0 367.405 2.214 50 30 FEEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000004690228 523768230 /nfs/dbraw/zinc/76/82/30/523768230.db2.gz YURSBEVUARRCNH-UHFFFAOYSA-N 1 0 359.338 2.284 50 30 FEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)o1 ZINC000102730440 525942645 /nfs/dbraw/zinc/94/26/45/525942645.db2.gz CZTOUOXPJYTBSN-GROYHEBESA-N 1 0 369.421 2.356 50 30 FEEARO COCC[NH+]1CCC(CN(C)C(=O)Nc2ccc(OC)c(C#N)c2)CC1 ZINC000299771049 553612276 /nfs/dbraw/zinc/61/22/76/553612276.db2.gz YRSJFDIHQVUXRQ-UHFFFAOYSA-N 1 0 360.458 2.389 50 30 FEEARO Cc1cc(C)c(C#N)c(-c2ccc(C(=O)N[C@@H]3C[C@@H](CO)[N@H+](C)C3)cc2)n1 ZINC000426525926 559736898 /nfs/dbraw/zinc/73/68/98/559736898.db2.gz APUMSFAIBZHOAR-MSOLQXFVSA-N 1 0 364.449 2.032 50 30 FEEARO N#CCN1CC[NH+](CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000019848487 539670007 /nfs/dbraw/zinc/67/00/07/539670007.db2.gz FEHDIOZURVOUQQ-UHFFFAOYSA-N 1 0 356.348 2.055 50 30 FEEARO N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CC[NH+]2CCCCC2)cc1 ZINC000220497220 209702722 /nfs/dbraw/zinc/70/27/22/209702722.db2.gz FSFFBIUSMCTNIA-RTBURBONSA-N 1 0 357.454 2.087 50 30 FEEARO CN1CC[NH+](CCC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)CC1 ZINC000058009161 540827362 /nfs/dbraw/zinc/82/73/62/540827362.db2.gz BMUGWXVXZAGYFM-UHFFFAOYSA-N 1 0 355.486 2.440 50 30 FEEARO CC[N@H+](Cc1ccc(C(=O)Nc2sccc2C#N)cc1)[C@H]1COC[C@@H]1O ZINC000065493194 541241041 /nfs/dbraw/zinc/24/10/41/541241041.db2.gz ITCNFMNZZSJSPK-IRXDYDNUSA-N 1 0 371.462 2.454 50 30 FEEARO CCN1CC[C@]2(CN(c3nc(C)cc(C)c3C#N)CC[N@@H+]2C)CCC1=O ZINC000095375881 132209209 /nfs/dbraw/zinc/20/92/09/132209209.db2.gz HIVKRZMNHDLLMA-FQEVSTJZSA-N 1 0 355.486 2.093 50 30 FEEARO CC[C@H]([NH2+]C1CCN(c2cc(C)nc(-c3ccccc3)n2)CC1)C(=O)NO ZINC000096131372 132219836 /nfs/dbraw/zinc/21/98/36/132219836.db2.gz HCUYPEPTHCZRAD-KRWDZBQOSA-N 1 0 369.469 2.294 50 30 FEEARO C[NH+](C)CCn1ccnc1C1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000091792750 542825949 /nfs/dbraw/zinc/82/59/49/542825949.db2.gz HMIPWPNTLFTGPM-UHFFFAOYSA-N 1 0 351.454 2.336 50 30 FEEARO N#Cc1cccnc1N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058217738 136131085 /nfs/dbraw/zinc/13/10/85/136131085.db2.gz JLHVULLCNDOGFP-SFHVURJKSA-N 1 0 362.481 2.387 50 30 FEEARO Cc1cc(C)c(C[NH+]2CCN(c3nccnc3C#N)CC2)c(-n2cccn2)c1 ZINC000065489164 136136620 /nfs/dbraw/zinc/13/66/20/136136620.db2.gz DZTTUJCEVSFEAW-UHFFFAOYSA-N 1 0 373.464 2.473 50 30 FEEARO CC(C)=CC[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000020234009 519426661 /nfs/dbraw/zinc/42/66/61/519426661.db2.gz DVPNCROACUDKKC-QFIPXVFZSA-N 1 0 356.510 2.255 50 30 FEEARO C[N@H+](CCc1ccccn1)[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011668047 522964946 /nfs/dbraw/zinc/96/49/46/522964946.db2.gz SQOZSCFOIFMDTQ-QGZVFWFLSA-N 1 0 371.481 2.199 50 30 FEEARO COc1nccc(N2CC[N@H+](Cc3ccccc3)[C@H](CCO)C2)c1C#N ZINC000072419465 537145914 /nfs/dbraw/zinc/14/59/14/537145914.db2.gz XBVHRPYQVPEVST-QGZVFWFLSA-N 1 0 352.438 2.035 50 30 FEEARO Cn1nc2c(c1NC(=O)c1ccc(CN3CC[NH+](C)CC3)cc1)CCC2 ZINC000329183742 553897225 /nfs/dbraw/zinc/89/72/25/553897225.db2.gz FSBYOHWEIBTVBI-UHFFFAOYSA-N 1 0 353.470 2.293 50 30 FEEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]C[C@@H](C)O)c1=O ZINC000012039063 539540637 /nfs/dbraw/zinc/54/06/37/539540637.db2.gz VFQOIVMYPJLBJM-GFCCVEGCSA-N 1 0 366.845 2.242 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccs1 ZINC000013689222 539590559 /nfs/dbraw/zinc/59/05/59/539590559.db2.gz OFDQKMKJJGDCPA-HNNXBMFYSA-N 1 0 374.466 2.228 50 30 FEEARO C=CCOc1ccc(C(=O)NCC[N@@H+]2CCCC[C@H]2CO)cc1OCC ZINC000055168675 540632867 /nfs/dbraw/zinc/63/28/67/540632867.db2.gz CMNZRMBURVMPKE-KRWDZBQOSA-N 1 0 362.470 2.227 50 30 FEEARO N#Cc1ccccc1COc1cccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)c1 ZINC000066904934 541390529 /nfs/dbraw/zinc/39/05/29/541390529.db2.gz IFQIDQIKHXAELO-GOSISDBHSA-N 1 0 356.447 2.414 50 30 FEEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCC[C@@H](N3CCCC3=O)C2)cc1 ZINC000071762552 541771265 /nfs/dbraw/zinc/77/12/65/541771265.db2.gz YOEWVAAWGPVUQF-GOSISDBHSA-N 1 0 354.454 2.364 50 30 FEEARO Cc1cc(C)c(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cc1Cn1cncn1 ZINC000071760815 541771530 /nfs/dbraw/zinc/77/15/30/541771530.db2.gz NVVGWAVXVOERQU-OAHLLOKOSA-N 1 0 373.464 2.275 50 30 FEEARO COc1ccc(-n2c(C)cc(C(=O)C[N+]34CCN(CC3)CC4)c2C)cc1 ZINC000005903237 207121216 /nfs/dbraw/zinc/12/12/16/207121216.db2.gz OEBCGWYBBOOAIV-UHFFFAOYSA-N 1 0 354.474 2.431 50 30 FEEARO C[N@@H+]1CCCC[C@H]1CCC(=O)N1CCN(Cc2ccccc2C#N)CC1 ZINC000095379814 209040136 /nfs/dbraw/zinc/04/01/36/209040136.db2.gz NBYHTFNJGRNWAQ-FQEVSTJZSA-N 1 0 354.498 2.467 50 30 FEEARO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)cc2)C[N@@H+]1CC1CCCC1 ZINC000092098496 542845798 /nfs/dbraw/zinc/84/57/98/542845798.db2.gz JWNJXDNCZDUCRC-OALUTQOASA-N 1 0 368.481 2.057 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 ZINC000102722993 524054294 /nfs/dbraw/zinc/05/42/94/524054294.db2.gz MMZSLPUKQNUMEB-IBOXJLQUSA-N 1 0 355.394 2.048 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccco1 ZINC000020219550 524055600 /nfs/dbraw/zinc/05/56/00/524055600.db2.gz XOQLXONWUNZQEO-INIZCTEOSA-N 1 0 355.394 2.205 50 30 FEEARO N#CC1(NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)CCCCC1 ZINC000025356065 526433527 /nfs/dbraw/zinc/43/35/27/526433527.db2.gz YREOITQOFMRTFI-UHFFFAOYSA-N 1 0 354.498 2.189 50 30 FEEARO C[NH+]1CCN(CCCOc2ccccc2CN2CCC[C@@H](C#N)C2)CC1 ZINC000216196290 548675863 /nfs/dbraw/zinc/67/58/63/548675863.db2.gz JTDASDURFMOAMZ-IBGZPJMESA-N 1 0 356.514 2.438 50 30 FEEARO CN1C[C@@]2(CCC[N@H+](CCCC(=O)Nc3ccc(C#N)cc3)C2)OC1=O ZINC000244787980 548894846 /nfs/dbraw/zinc/89/48/46/548894846.db2.gz QHGJGFSTWWOVEQ-LJQANCHMSA-N 1 0 356.426 2.194 50 30 FEEARO O=C(N[C@@H]1CCO[C@@H](C2CC2)C1)N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000329618152 553977714 /nfs/dbraw/zinc/97/77/14/553977714.db2.gz LVKJGMJILBMNDQ-RTBURBONSA-N 1 0 365.518 2.292 50 30 FEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCC(C)C)C2 ZINC000014541874 539603957 /nfs/dbraw/zinc/60/39/57/539603957.db2.gz CHCZFTCBIDNEOY-MRXNPFEDSA-N 1 0 360.502 2.035 50 30 FEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CC(C)C)C2 ZINC000014752725 539605186 /nfs/dbraw/zinc/60/51/86/539605186.db2.gz QSVQIIDGRUUYBK-OAHLLOKOSA-N 1 0 362.543 2.361 50 30 FEEARO O=C1c2ccccc2C(=O)N1CC#CCN1CC[NH+](C2CCCCC2)CC1 ZINC000019371746 539656227 /nfs/dbraw/zinc/65/62/27/539656227.db2.gz XIVQMRFRGOGRLE-UHFFFAOYSA-N 1 0 365.477 2.236 50 30 FEEARO CN(C)[C@H](C[NH2+]C[C@H](O)COc1ccc(CC#N)cc1)c1ccccc1 ZINC000023248935 539710487 /nfs/dbraw/zinc/71/04/87/539710487.db2.gz GLWZIPRRGNMAPD-PZJWPPBQSA-N 1 0 353.466 2.385 50 30 FEEARO COc1ccccc1[C@@H](C[NH2+]C[C@@H](O)COc1ccc(C#N)cc1)N(C)C ZINC000023248957 539710633 /nfs/dbraw/zinc/71/06/33/539710633.db2.gz PGGBLDARDSORPT-YLJYHZDGSA-N 1 0 369.465 2.199 50 30 FEEARO C=C(C)C[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000067489672 541470676 /nfs/dbraw/zinc/47/06/76/541470676.db2.gz XVGQDUUDNLBOQH-FQEVSTJZSA-N 1 0 362.470 2.065 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccccc1C[NH+](C)C ZINC000009917363 207289822 /nfs/dbraw/zinc/28/98/22/207289822.db2.gz YBXKUFZFKIUHTG-UHFFFAOYSA-N 1 0 366.465 2.174 50 30 FEEARO COc1c(Br)cc(C=NNC(N)=[NH2+])cc1Br ZINC000033362275 208089528 /nfs/dbraw/zinc/08/95/28/208089528.db2.gz ZFDPFRYTGROTGK-CPSFFCFKSA-N 1 0 350.014 2.037 50 30 FEEARO C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCC3(CC1)C(=O)NCCC[N@H+]3C)C2 ZINC000067966361 208205886 /nfs/dbraw/zinc/20/58/86/208205886.db2.gz GOYMEMYUPABIAQ-JXFKEZNVSA-N 1 0 359.514 2.182 50 30 FEEARO CCn1cc(C[N@@H+]2CCC[C@@]3(CCC(=O)N(CCOC)C3)C2)cc1C#N ZINC000077319081 542367038 /nfs/dbraw/zinc/36/70/38/542367038.db2.gz UUXAKTMAWKCAHA-HXUWFJFHSA-N 1 0 358.486 2.231 50 30 FEEARO Cc1ccc(NC(=O)N2CCN(C[C@H]3CCC[N@@H+](C)C3)CC2)cc1C#N ZINC000095502710 209062731 /nfs/dbraw/zinc/06/27/31/209062731.db2.gz VULZVOLKFALDKF-KRWDZBQOSA-N 1 0 355.486 2.358 50 30 FEEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCCC[C@H]4CO)[C@H]3[C@@H]3O[C@]312 ZINC000105366558 543172324 /nfs/dbraw/zinc/17/23/24/543172324.db2.gz WVSCSEOKEKFLHB-KXCZEBDGSA-N 1 0 363.498 2.359 50 30 FEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 ZINC000008743860 520653312 /nfs/dbraw/zinc/65/33/12/520653312.db2.gz UEERNYHVVPQVCY-GROYHEBESA-N 1 0 369.421 2.438 50 30 FEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000085408675 523865367 /nfs/dbraw/zinc/86/53/67/523865367.db2.gz WGQCGHJMNMEFIQ-UHFFFAOYSA-N 1 0 374.393 2.393 50 30 FEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)o1 ZINC000020227719 526021320 /nfs/dbraw/zinc/02/13/20/526021320.db2.gz YFURUXRFHOOGMC-MRXNPFEDSA-N 1 0 355.394 2.123 50 30 FEEARO CC(C)(O)C#Cc1ccc(C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 ZINC000218367895 548686816 /nfs/dbraw/zinc/68/68/16/548686816.db2.gz HFPRDCOILOCMNW-FQEVSTJZSA-N 1 0 370.493 2.182 50 30 FEEARO N#Cc1ccc(-c2ccc(C(=O)NC[C@]3(O)CC[NH2+]C3)cc2)cc1Cl ZINC000426428729 571322038 /nfs/dbraw/zinc/32/20/38/571322038.db2.gz GJMPPALFICDULT-IBGZPJMESA-N 1 0 355.825 2.333 50 30 FEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCC(C)C)C2 ZINC000014541875 539604274 /nfs/dbraw/zinc/60/42/74/539604274.db2.gz CHCZFTCBIDNEOY-INIZCTEOSA-N 1 0 360.502 2.035 50 30 FEEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH+]1CCC(C)CC1)C2 ZINC000014741888 539604808 /nfs/dbraw/zinc/60/48/08/539604808.db2.gz NPQQPLQTDSAVAP-QGZVFWFLSA-N 1 0 372.513 2.131 50 30 FEEARO C=CCNC(=O)C[NH2+]C1(c2cccc(Br)c2)CCOCC1 ZINC000055055540 540624079 /nfs/dbraw/zinc/62/40/79/540624079.db2.gz GVLRDDJIXQSCEJ-UHFFFAOYSA-N 1 0 353.260 2.347 50 30 FEEARO C=CCn1cc(CN2CC[N@@H+](C)C3(CCN(C(=O)C(C)(C)C)CC3)C2)cn1 ZINC000067726372 208108453 /nfs/dbraw/zinc/10/84/53/208108453.db2.gz CXNRKTXRSICHRW-UHFFFAOYSA-N 1 0 373.545 2.224 50 30 FEEARO C[C@@H]1C[N@@H+](CCCNC(=O)CSCc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000040120883 208232740 /nfs/dbraw/zinc/23/27/40/208232740.db2.gz XXJRQJZPQJPZDI-IYBDPMFKSA-N 1 0 361.511 2.407 50 30 FEEARO Cc1cc(C#N)c(N2CCC3(CCC(=O)N(CC[NH+](C)C)C3)CC2)nc1C ZINC000091519244 132202139 /nfs/dbraw/zinc/20/21/39/132202139.db2.gz CGLGJEBJGGTUOG-UHFFFAOYSA-N 1 0 369.513 2.341 50 30 FEEARO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000040110353 136119359 /nfs/dbraw/zinc/11/93/59/136119359.db2.gz BSPSECGNRGDNHD-CALCHBBNSA-N 1 0 369.513 2.264 50 30 FEEARO Cc1cc(C)c(C#N)c(N2CCC(Cn3cc(C(C)(C)[NH3+])nn3)CC2)n1 ZINC000019791246 524213096 /nfs/dbraw/zinc/21/30/96/524213096.db2.gz GESQLLLYMADNBS-UHFFFAOYSA-N 1 0 353.474 2.272 50 30 FEEARO C[N@@H+]1CCN(Cc2ccc(C#N)cc2)C[C@]12CCC(=O)N(CC1CC1)CC2 ZINC000230176052 548758861 /nfs/dbraw/zinc/75/88/61/548758861.db2.gz MAFWGNIMEYLDHG-JOCHJYFZSA-N 1 0 366.509 2.467 50 30 FEEARO CN(C(=O)c1cccc(-c2cnc3c(C#N)cnn3c2)c1)C1CC[NH+](C)CC1 ZINC000534646454 562539135 /nfs/dbraw/zinc/53/91/35/562539135.db2.gz TXLCZROJDONJSS-UHFFFAOYSA-N 1 0 374.448 2.434 50 30 FEEARO C=CCNC(=S)C(C(=O)c1ccc2c(c1)OCCO2)[n+]1ccccc1 ZINC000003290444 539362745 /nfs/dbraw/zinc/36/27/45/539362745.db2.gz SGDGUWDLFSNJBW-UHFFFAOYSA-O 1 0 355.439 2.460 50 30 FEEARO C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)NC1=S ZINC000009311827 539500238 /nfs/dbraw/zinc/50/02/38/539500238.db2.gz XQPCBRHKOCZGNW-LFIBNONCSA-N 1 0 366.446 2.302 50 30 FEEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)Cn1ncc2ccccc2c1=O ZINC000060061403 540867242 /nfs/dbraw/zinc/86/72/42/540867242.db2.gz HRNATHAJTSBDNV-UHFFFAOYSA-N 1 0 361.449 2.289 50 30 FEEARO N#Cc1c(N)nc2c(c1-c1ccccc1OCCn1ccnc1)C[C@H]([NH3+])CC2 ZINC000071752501 541770064 /nfs/dbraw/zinc/77/00/64/541770064.db2.gz GGVNOFNWZSXJBJ-CQSZACIVSA-N 1 0 374.448 2.294 50 30 FEEARO N#Cc1ccc(C[N@@H+]2CCCN(Cc3nnnn3-c3ccccc3)CC2)cc1 ZINC000032873645 208050870 /nfs/dbraw/zinc/05/08/70/208050870.db2.gz FQXQBFJITSEDST-UHFFFAOYSA-N 1 0 373.464 2.242 50 30 FEEARO O=C1[C@H]2CC[C@H](C[N@@H+](Cc3cc(C#CCO)cs3)C2)N1CC1CCC1 ZINC000091596110 542815104 /nfs/dbraw/zinc/81/51/04/542815104.db2.gz OFZWPBABAOCFOE-ZWKOTPCHSA-N 1 0 358.507 2.315 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1 ZINC000008997674 263358092 /nfs/dbraw/zinc/35/80/92/263358092.db2.gz UDUNVSWUSYSZOZ-DPEHCCBOSA-N 1 0 357.435 2.126 50 30 FEEARO C=CCNC(=O)c1cnc(-c2ccccc2)nc1N1CC[NH+](CC)CC1 ZINC000034922076 518945884 /nfs/dbraw/zinc/94/58/84/518945884.db2.gz GMFKJBMGJYTVAM-UHFFFAOYSA-N 1 0 351.454 2.201 50 30 FEEARO C=CC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H]3[C@@H]5O)[C@H](CC)[C@H]2O ZINC000252461276 519121477 /nfs/dbraw/zinc/12/14/77/519121477.db2.gz LSVIWPNZJIGKRQ-RKXHOSSXSA-N 1 0 367.513 2.255 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccncc1 ZINC000019883458 524055750 /nfs/dbraw/zinc/05/57/50/524055750.db2.gz IISWWMDQMFDNHH-MRXNPFEDSA-N 1 0 355.394 2.205 50 30 FEEARO Cn1c(Cn2cccn2)nnc1C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000091548537 527071261 /nfs/dbraw/zinc/07/12/61/527071261.db2.gz WMVXMPKOYUCWHY-UHFFFAOYSA-N 1 0 361.453 2.311 50 30 FEEARO Cc1ncc(S(=O)(=O)N(CC[NH+](C)C)CC2CCCCC2)cc1C#N ZINC000331146136 554221738 /nfs/dbraw/zinc/22/17/38/554221738.db2.gz NNLGSZXHSBRSBV-UHFFFAOYSA-N 1 0 364.515 2.394 50 30 FEEARO CC(C)(O)C#Cc1ccc(C(=O)N2CCC([NH+]3CCSCC3)CC2)o1 ZINC000952968858 681793270 /nfs/dbraw/zinc/79/32/70/681793270.db2.gz QGFFKTPGUYEJHS-UHFFFAOYSA-N 1 0 362.495 2.055 50 30 FEEARO CC1(C)CC(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)CC(C)(C)[NH2+]1 ZINC000218613147 222684467 /nfs/dbraw/zinc/68/44/67/222684467.db2.gz UTJIIYUNOXZEHI-UHFFFAOYSA-N 1 0 353.470 2.384 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1 ZINC000005799861 539417378 /nfs/dbraw/zinc/41/73/78/539417378.db2.gz XGIWDOYBAWWNRQ-GHNGSUTGSA-N 1 0 365.433 2.455 50 30 FEEARO C=CCN1CC[C@]2(CN(Cc3cccc(OC)c3)CC[N@@H+]2C)CCC1=O ZINC000091494545 210073777 /nfs/dbraw/zinc/07/37/77/210073777.db2.gz LYOWBSYSXBSBET-NRFANRHFSA-N 1 0 357.498 2.380 50 30 FEEARO CN(C)[C@@H](C[NH2+]C[C@@H](O)COc1ccc(CC#N)cc1)c1ccccc1 ZINC000023248932 539710773 /nfs/dbraw/zinc/71/07/73/539710773.db2.gz GLWZIPRRGNMAPD-CTNGQTDRSA-N 1 0 353.466 2.385 50 30 FEEARO C=C(C)COc1cccc(C(=O)N2CCC3(CC2)C[N@@H+](C)CCN3C)c1 ZINC000067821864 541517367 /nfs/dbraw/zinc/51/73/67/541517367.db2.gz CNWGWVQJQSEFRV-UHFFFAOYSA-N 1 0 357.498 2.494 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1 ZINC000013692580 220086744 /nfs/dbraw/zinc/08/67/44/220086744.db2.gz MXLXBNLCWPCQMZ-KRWDZBQOSA-N 1 0 368.437 2.166 50 30 FEEARO CCN1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1 ZINC000020112151 220312939 /nfs/dbraw/zinc/31/29/39/220312939.db2.gz PWZIDACZWRSZDD-DOVHUEEUSA-N 1 0 362.514 2.151 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1 ZINC000020231931 220320489 /nfs/dbraw/zinc/32/04/89/220320489.db2.gz AZBNLUIWMKREJL-KRWDZBQOSA-N 1 0 369.396 2.361 50 30 FEEARO C[NH+]1CCN([C@H](CNC(=O)c2ccc(C#N)cc2)c2ccsc2)CC1 ZINC000022765596 220396908 /nfs/dbraw/zinc/39/69/08/220396908.db2.gz PMXKAJBFAOPBOG-GOSISDBHSA-N 1 0 354.479 2.338 50 30 FEEARO Cn1c(Cn2cccn2)nnc1[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000091951226 542833977 /nfs/dbraw/zinc/83/39/77/542833977.db2.gz MMKLUSRQVXQYRX-SFHVURJKSA-N 1 0 361.453 2.311 50 30 FEEARO N#Cc1ccc(N2CCN(C(=O)CC[NH+]3CCCCCCC3)CC2)nc1 ZINC000055228305 136126224 /nfs/dbraw/zinc/12/62/24/136126224.db2.gz HTOXGCXFUZHEHF-UHFFFAOYSA-N 1 0 355.486 2.258 50 30 FEEARO C[NH+](C)CCn1ccnc1[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000095390215 542967989 /nfs/dbraw/zinc/96/79/89/542967989.db2.gz CWPVQWWOOUDPJJ-SFHVURJKSA-N 1 0 351.454 2.336 50 30 FEEARO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+](CCO)CCO)CC[C@H]21 ZINC000100744292 222252056 /nfs/dbraw/zinc/25/20/56/222252056.db2.gz UTGGCPQMMNZKJB-CBQOVEMMSA-N 1 0 373.493 2.374 50 30 FEEARO N#Cc1c(N)nc2c(c1N)c(=[NH2+])sc1c2[C@H](c2ccccc2)CC(=O)N1 ZINC000100949186 222257831 /nfs/dbraw/zinc/25/78/31/222257831.db2.gz DKEHVXLGLYZRNF-VIFPVBQESA-N 1 0 362.418 2.286 50 30 FEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(OC)c(OC)c1 ZINC000036095938 518982970 /nfs/dbraw/zinc/98/29/70/518982970.db2.gz GQNLFVUFKLESCV-KRWDZBQOSA-N 1 0 353.459 2.106 50 30 FEEARO N#CC1CC[NH+](Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)CC1 ZINC000215482094 526440946 /nfs/dbraw/zinc/44/09/46/526440946.db2.gz CVTIXQZYSWPPHL-IBGZPJMESA-N 1 0 357.454 2.096 50 30 FEEARO COc1nccc(N2CC[N@H+](CCc3ccccc3)[C@@H](CCO)C2)c1C#N ZINC000106961096 537145926 /nfs/dbraw/zinc/14/59/26/537145926.db2.gz UFYJKOCDOCZEJB-SFHVURJKSA-N 1 0 366.465 2.078 50 30 FEEARO N#CC1(c2ccccc2)CCN(C(=O)NCCC[N@H+]2CCC[C@H](O)C2)CC1 ZINC000426690254 559740242 /nfs/dbraw/zinc/74/02/42/559740242.db2.gz HQUMQLNUPJYYNL-IBGZPJMESA-N 1 0 370.497 2.100 50 30 FEEARO Cc1nc(C2CC[NH+](Cc3ccc(C#CCCO)cc3)CC2)cc(=O)[nH]1 ZINC000023380313 210159290 /nfs/dbraw/zinc/15/92/90/210159290.db2.gz CKMQIQGUMKUCLF-UHFFFAOYSA-N 1 0 351.450 2.192 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1 ZINC000005576932 539412911 /nfs/dbraw/zinc/41/29/11/539412911.db2.gz PWRNMOLZGYKWMP-HVESIFNPSA-N 1 0 351.406 2.065 50 30 FEEARO Cc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000024364533 539730168 /nfs/dbraw/zinc/73/01/68/539730168.db2.gz VOHBOHBFQOBGSI-IBGZPJMESA-N 1 0 351.450 2.429 50 30 FEEARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000026299047 539783196 /nfs/dbraw/zinc/78/31/96/539783196.db2.gz MQPKVVRHFFAPAD-LIRRHRJNSA-N 1 0 352.442 2.069 50 30 FEEARO N#Cc1ccc(OC[C@H](O)C[NH2+]C[C@@H](c2ccco2)N2CCCC2)cc1 ZINC000040160698 540008503 /nfs/dbraw/zinc/00/85/03/540008503.db2.gz PVOVAMGOJIXORH-MJGOQNOKSA-N 1 0 355.438 2.318 50 30 FEEARO N#Cc1ccc(COCC2CC[NH+](CC(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000075156596 542155513 /nfs/dbraw/zinc/15/55/13/542155513.db2.gz XMDNYQKCEBFKHJ-HXUWFJFHSA-N 1 0 371.481 2.082 50 30 FEEARO COc1ccccc1[C@H](C[NH2+]C[C@H](O)COc1ccc(C#N)cc1)N(C)C ZINC000023248960 211381462 /nfs/dbraw/zinc/38/14/62/211381462.db2.gz PGGBLDARDSORPT-PXNSSMCTSA-N 1 0 369.465 2.199 50 30 FEEARO C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CC[N@@H+]4CCC[C@@H]4C3)sc2C1 ZINC000023095829 211375582 /nfs/dbraw/zinc/37/55/82/211375582.db2.gz BQXPOWKWSSMFGL-ZIAGYGMSSA-N 1 0 358.511 2.463 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccco1 ZINC000020218973 211273857 /nfs/dbraw/zinc/27/38/57/211273857.db2.gz SUCKIQJCHWXLRU-XNWKIXORSA-N 1 0 356.378 2.412 50 30 FEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)o1 ZINC000020227717 211273474 /nfs/dbraw/zinc/27/34/74/211273474.db2.gz YFURUXRFHOOGMC-INIZCTEOSA-N 1 0 355.394 2.123 50 30 FEEARO Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3ccccc3)C(=O)N2)cc1 ZINC000020101141 211267649 /nfs/dbraw/zinc/26/76/49/211267649.db2.gz VWMDGVNRDRMONI-OAHLLOKOSA-N 1 0 364.409 2.254 50 30 FEEARO C=CCN1CC2(CCC1=O)CC[NH+](CC(=O)NCCc1ccccc1)CC2 ZINC000091908492 518859932 /nfs/dbraw/zinc/85/99/32/518859932.db2.gz KKLTTYFTABZXEY-UHFFFAOYSA-N 1 0 369.509 2.236 50 30 FEEARO C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470629 525616593 /nfs/dbraw/zinc/61/65/93/525616593.db2.gz RVDYGOPAEPTUAN-UWJYYQICSA-N 1 0 364.445 2.467 50 30 FEEARO CCc1nn(C)c(CC)c1CC(=O)NC1CCN(c2nccn2C)CC1 ZINC000328769914 553819928 /nfs/dbraw/zinc/81/99/28/553819928.db2.gz QWSCXTUVILRSDJ-UHFFFAOYSA-N 1 0 358.490 2.446 50 30 FEEARO CN(C[C@@H]1CCC[N@H+](C)[C@H]1c1ccnn1C)C(=O)NC1CC(F)(F)C1 ZINC000329176339 553896046 /nfs/dbraw/zinc/89/60/46/553896046.db2.gz LTVRYPBFAXZWCP-SWLSCSKDSA-N 1 0 355.433 2.447 50 30 FEEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]C(C)(C)CO)C2 ZINC000014745210 210146447 /nfs/dbraw/zinc/14/64/47/210146447.db2.gz LEBPTBTVVRDUKM-MRXNPFEDSA-N 1 0 374.529 2.303 50 30 FEEARO C=CCN1CC[C@]2(CN(Cc3ccc(OC)c(O)c3)CC[N@@H+]2C)CCC1=O ZINC000095364521 210083956 /nfs/dbraw/zinc/08/39/56/210083956.db2.gz ZHAJCYUZZKUYQB-NRFANRHFSA-N 1 0 373.497 2.086 50 30 FEEARO COC1=C(OC)[C@]2(O)[C@H]3CCC[C@H]3[C@H]3CC[N@H+](Cc4ccccc4)[C@]32C1=O ZINC000071786746 541772038 /nfs/dbraw/zinc/77/20/38/541772038.db2.gz BNDOKJIBUJFIRJ-LYHMAKQNSA-N 1 0 369.461 2.495 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccccn1 ZINC000020566823 211288151 /nfs/dbraw/zinc/28/81/51/211288151.db2.gz YSFCZBYVGPBWCE-IUCWEXEZSA-N 1 0 367.405 2.214 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccncc1 ZINC000020218965 211272865 /nfs/dbraw/zinc/27/28/65/211272865.db2.gz DIHNOGDPVPVRJC-FACDMIAISA-N 1 0 367.405 2.214 50 30 FEEARO N#Cc1cccnc1N1CCN(C2CC[NH+](Cc3ccco3)CC2)CC1 ZINC000065452229 221220198 /nfs/dbraw/zinc/22/01/98/221220198.db2.gz PLCLWQATBDHXDR-UHFFFAOYSA-N 1 0 351.454 2.333 50 30 FEEARO CCC[C@@]1(C2CC[NH2+]CC2)NC(=O)N(CCc2ccc(C#N)cc2)C1=O ZINC000067909788 221304397 /nfs/dbraw/zinc/30/43/97/221304397.db2.gz WLPYENSMUCUABO-FQEVSTJZSA-N 1 0 354.454 2.191 50 30 FEEARO C=CCN1CC[C@@]2(CN(c3cc(C4CC4)ncn3)CC[N@H+]2C)CCC1=O ZINC000107648558 132373398 /nfs/dbraw/zinc/37/33/98/132373398.db2.gz PTNDUWGCWARCKS-HXUWFJFHSA-N 1 0 355.486 2.043 50 30 FEEARO Cc1c(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)cc(C#N)n1C ZINC000091586174 542813962 /nfs/dbraw/zinc/81/39/62/542813962.db2.gz IPHDQLLXFZZABJ-VQIMIIECSA-N 1 0 363.465 2.337 50 30 FEEARO C[NH+](C)CCn1ccnc1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000095512176 542978254 /nfs/dbraw/zinc/97/82/54/542978254.db2.gz XXESLZWKKUCJLB-SFHVURJKSA-N 1 0 351.454 2.336 50 30 FEEARO C[NH+]1CCN(C[C@@H](C#N)[C@@H](O)c2cc(-c3ccccc3Cl)on2)CC1 ZINC000096316076 542998048 /nfs/dbraw/zinc/99/80/48/542998048.db2.gz SPNKJTWDXPBXOO-FZKQIMNGSA-N 1 0 360.845 2.416 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1 ZINC000104232173 222352119 /nfs/dbraw/zinc/35/21/19/222352119.db2.gz KAFJCRVCMYAPAS-IDTYTIONSA-N 1 0 357.435 2.126 50 30 FEEARO OCCC#Cc1ccc(CN2CCC[C@H]([NH+]3CCC(CO)CC3)C2)cc1 ZINC000023360558 263387208 /nfs/dbraw/zinc/38/72/08/263387208.db2.gz NCENVRKXBNYOSF-QFIPXVFZSA-N 1 0 356.510 2.089 50 30 FEEARO C=CCn1c(SCC(=O)N2CCCCCC2)nnc1C1CC[NH2+]CC1 ZINC000426445648 263595813 /nfs/dbraw/zinc/59/58/13/263595813.db2.gz QMKYSZCPYDPDHK-UHFFFAOYSA-N 1 0 363.531 2.426 50 30 FEEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@@H](C)CC ZINC000032777048 519176313 /nfs/dbraw/zinc/17/63/13/519176313.db2.gz KLPDXMJNOWRFOG-HNNXBMFYSA-N 1 0 365.547 2.499 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1 ZINC000020229515 521758996 /nfs/dbraw/zinc/75/89/96/521758996.db2.gz XTKIIBGYHMWUOC-HNNXBMFYSA-N 1 0 357.435 2.283 50 30 FEEARO COc1nccc(N2CC[N@H+](Cc3ccccc3)[C@@H](CCO)C2)c1C#N ZINC000106945281 537145892 /nfs/dbraw/zinc/14/58/92/537145892.db2.gz XBVHRPYQVPEVST-KRWDZBQOSA-N 1 0 352.438 2.035 50 30 FEEARO C[N@@H+]1CCN(Cc2ccccc2C#N)C[C@]12CCC(=O)N(CC1CC1)CC2 ZINC000230200761 548758922 /nfs/dbraw/zinc/75/89/22/548758922.db2.gz CIMATBLYXSXDEH-JOCHJYFZSA-N 1 0 366.509 2.467 50 30 FEEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H]1CCCO1 ZINC000245280879 548901641 /nfs/dbraw/zinc/90/16/41/548901641.db2.gz VGBUTUGSFPSDRN-QZTJIDSGSA-N 1 0 365.470 2.248 50 30 FEEARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cccc(-c2cccc(C#N)n2)c1 ZINC000426479717 559735375 /nfs/dbraw/zinc/73/53/75/559735375.db2.gz JPOHPUWCUPMQMP-OALUTQOASA-N 1 0 350.422 2.069 50 30 FEEARO C[C@H](C(=O)Nc1ccccc1C#N)N1CC[C@@H](OCC[NH+]2CCCCC2)C1 ZINC000229881011 210178858 /nfs/dbraw/zinc/17/88/58/210178858.db2.gz VGTPLZNXXXUSLG-IEBWSBKVSA-N 1 0 370.497 2.462 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000004312210 539381744 /nfs/dbraw/zinc/38/17/44/539381744.db2.gz UGXIILQOJHPHIT-GROYHEBESA-N 1 0 351.406 2.065 50 30 FEEARO C=C(C)C[N@@H+](CC)[C@@H]1CCc2c(c(C(=O)N3CCSCC3)nn2C)C1 ZINC000014755478 210146758 /nfs/dbraw/zinc/14/67/58/210146758.db2.gz LJWZWCHUPTYBKU-OAHLLOKOSA-N 1 0 362.543 2.364 50 30 FEEARO C=CCN(C(=O)CN1CCC(C[NH+]2CCOCC2)CC1)c1ccccc1 ZINC000040153594 210043642 /nfs/dbraw/zinc/04/36/42/210043642.db2.gz LQSQYUMKOQHREN-UHFFFAOYSA-N 1 0 357.498 2.250 50 30 FEEARO N#Cc1ccc(OC[C@@H](O)C[NH2+]C[C@@H](c2ccco2)N2CCCC2)cc1 ZINC000040160696 540008787 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CCC#CCN1CCC([N@@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000082138587 521057326 /nfs/dbraw/zinc/05/73/26/521057326.db2.gz OPXQRSRRVCHXEX-IBGZPJMESA-N 1 0 368.525 2.288 50 30 FEEARO COc1ccccc1NC1=N[C@H](c2ccc(OC)c(OC)c2)NC(=[NH2+])N1 ZINC000003077223 524328867 /nfs/dbraw/zinc/32/88/67/524328867.db2.gz OPLALQAGCPXUSD-MRXNPFEDSA-N 1 0 355.398 2.116 50 30 FEEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCCN(c3ncccn3)CC2)cc1 ZINC000244774096 548895246 /nfs/dbraw/zinc/89/52/46/548895246.db2.gz PNWKKHZMENLUKS-UHFFFAOYSA-N 1 0 364.453 2.279 50 30 FEEARO N#Cc1cc(-c2cccc(C(=O)NC[C@]3(O)CCC[NH2+]C3)c2)ccc1F ZINC000426474395 571322093 /nfs/dbraw/zinc/32/20/93/571322093.db2.gz STDCIHLRMJQMDL-FQEVSTJZSA-N 1 0 353.397 2.209 50 30 FEEARO C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[C@@H](OCC[NH+]2CCCCC2)C1 ZINC000229881005 210179618 /nfs/dbraw/zinc/17/96/18/210179618.db2.gz VGTPLZNXXXUSLG-PKOBYXMFSA-N 1 0 370.497 2.462 50 30 FEEARO COc1ccc(OCC[N@H+](C)C[C@H](O)COc2ccc(C#N)cc2)cc1 ZINC000024588140 539734712 /nfs/dbraw/zinc/73/47/12/539734712.db2.gz QXUWNLAXRKENPP-KRWDZBQOSA-N 1 0 356.422 2.317 50 30 FEEARO C[NH+](C)CCN(CCc1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000040105678 540006443 /nfs/dbraw/zinc/00/64/43/540006443.db2.gz AWZXKBHANHQZRO-UHFFFAOYSA-N 1 0 357.479 2.353 50 30 FEEARO COc1ccc([C@H](CNC(=[NH2+])NC[C@H]2CCCO2)N2CCCCC2)cc1 ZINC000058193461 540832923 /nfs/dbraw/zinc/83/29/23/540832923.db2.gz RLJQDNAZEWVQPH-MOPGFXCFSA-N 1 0 360.502 2.306 50 30 FEEARO CCOC(=O)[C@]1(CCC(C)C)C[C@](C)(C(=O)C[n+]2ccccc2)OC1=O ZINC000001743550 210368560 /nfs/dbraw/zinc/36/85/60/210368560.db2.gz CDQRNCFTFIEAEK-UXHICEINSA-N 1 0 362.446 2.235 50 30 FEEARO COCCN1C[C@@]2(CCC[N@H+](Cc3cc(C#N)n(C)c3C)C2)CCC1=O ZINC000077538231 542394410 /nfs/dbraw/zinc/39/44/10/542394410.db2.gz VDSLVPBRJOOANU-FQEVSTJZSA-N 1 0 358.486 2.056 50 30 FEEARO N#Cc1cccnc1N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCCC3)C2)CC1 ZINC000071730437 136139807 /nfs/dbraw/zinc/13/98/07/136139807.db2.gz LQUBFTKTVGVWIF-SFHVURJKSA-N 1 0 367.497 2.256 50 30 FEEARO N#Cc1ccc(N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)nc1 ZINC000071767769 136140954 /nfs/dbraw/zinc/14/09/54/136140954.db2.gz IXAIBNURZITPOJ-GOSISDBHSA-N 1 0 367.497 2.256 50 30 FEEARO CCC[N@@H+]1CCc2nc[nH]c2C12CCN(C(=O)c1ccc(C#N)nc1)CC2 ZINC000095512011 542978246 /nfs/dbraw/zinc/97/82/46/542978246.db2.gz JWDSARRTFQZMON-UHFFFAOYSA-N 1 0 364.453 2.076 50 30 FEEARO C=CC[NH+]1CCC(NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2ccc(C)cc2)CC1 ZINC000096181274 542995233 /nfs/dbraw/zinc/99/52/33/542995233.db2.gz KJPJVCQAWZNXEU-QUCCMNQESA-N 1 0 355.482 2.281 50 30 FEEARO C=CC[NH+]1CCC(NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccc(C)cc2)CC1 ZINC000096181273 542995276 /nfs/dbraw/zinc/99/52/76/542995276.db2.gz KJPJVCQAWZNXEU-UYAOXDASSA-N 1 0 355.482 2.281 50 30 FEEARO C#CCOC[C@@H](O)C[N@H+](Cc1cccs1)Cc1ccc2c(c1)OCO2 ZINC000036103498 518306438 /nfs/dbraw/zinc/30/64/38/518306438.db2.gz XGWFUHUIIXVAQX-INIZCTEOSA-N 1 0 359.447 2.490 50 30 FEEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccc(OCCO)cc1)CC2 ZINC000091365039 518858965 /nfs/dbraw/zinc/85/89/65/518858965.db2.gz DITSTWBBNMXJEO-UHFFFAOYSA-N 1 0 358.482 2.448 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccnc1 ZINC000019884727 524055701 /nfs/dbraw/zinc/05/57/01/524055701.db2.gz OBPKEJISUCALMU-MRXNPFEDSA-N 1 0 355.394 2.205 50 30 FEEARO C=CCN1CC[C@]2(CN(c3cc(C4CC4)ncn3)CC[N@H+]2C)CCC1=O ZINC000091440618 534853352 /nfs/dbraw/zinc/85/33/52/534853352.db2.gz PTNDUWGCWARCKS-FQEVSTJZSA-N 1 0 355.486 2.043 50 30 FEEARO C=CC[NH+]1CCC(NC(=O)[C@@H](C)n2cc(COc3ccccc3)nn2)CC1 ZINC000257173075 210221322 /nfs/dbraw/zinc/22/13/22/210221322.db2.gz CBISFCXMMQQZGH-MRXNPFEDSA-N 1 0 369.469 2.185 50 30 FEEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CCCOCC)C2 ZINC000014537072 210145165 /nfs/dbraw/zinc/14/51/65/210145165.db2.gz NCRRNCGVKBHLPQ-INIZCTEOSA-N 1 0 360.502 2.179 50 30 FEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019794689 211255815 /nfs/dbraw/zinc/25/58/15/211255815.db2.gz MKCHLZOISJTFDG-INIZCTEOSA-N 1 0 361.398 2.221 50 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/nfs/dbraw/zinc/15/65/10/210156510.db2.gz GWJWKHBCSBIDAQ-NRFANRHFSA-N 1 0 358.526 2.334 50 30 FEEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@H]2c2ccccn2)cc1 ZINC000003766473 210079316 /nfs/dbraw/zinc/07/93/16/210079316.db2.gz AJSRSOZGNBAAPV-KRWDZBQOSA-N 1 0 367.405 2.017 50 30 FEEARO C=CCOc1ccc(C(=O)NCC[N@@H+]2CCCC[C@@H]2CO)cc1OCC ZINC000055168673 210067825 /nfs/dbraw/zinc/06/78/25/210067825.db2.gz CMNZRMBURVMPKE-QGZVFWFLSA-N 1 0 362.470 2.227 50 30 FEEARO COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000024536186 539734086 /nfs/dbraw/zinc/73/40/86/539734086.db2.gz JKMJRHODEJCSRB-GOSISDBHSA-N 1 0 365.433 2.336 50 30 FEEARO C[C@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000237427806 222906975 /nfs/dbraw/zinc/90/69/75/222906975.db2.gz ZDQIOAVQOFWYCB-JQWIXIFHSA-N 1 0 361.389 2.325 50 30 FEEARO CC[NH+]1CCC(=NNS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000050102532 540399506 /nfs/dbraw/zinc/39/95/06/540399506.db2.gz CZORLKAJNPTVTE-UHFFFAOYSA-N 1 0 360.277 2.199 50 30 FEEARO C[C@H]1C[NH+](CC2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)C[C@H](C)O1 ZINC000058227386 540835164 /nfs/dbraw/zinc/83/51/64/540835164.db2.gz KXKVYXKHFKIGQI-IRXDYDNUSA-N 1 0 370.497 2.318 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000013692581 220087082 /nfs/dbraw/zinc/08/70/82/220087082.db2.gz MXLXBNLCWPCQMZ-QGZVFWFLSA-N 1 0 368.437 2.166 50 30 FEEARO CCOC(=O)N1CCc2c(C#N)c(NC(=O)C[NH+](CC)CC)sc2C1 ZINC000004335111 210524714 /nfs/dbraw/zinc/52/47/14/210524714.db2.gz NQEULCLXETYICM-UHFFFAOYSA-N 1 0 364.471 2.415 50 30 FEEARO CCN1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1 ZINC000020112157 220312633 /nfs/dbraw/zinc/31/26/33/220312633.db2.gz PWZIDACZWRSZDD-OVDOOKCHSA-N 1 0 362.514 2.151 50 30 FEEARO CCN(CC)CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12 ZINC000020112203 220313572 /nfs/dbraw/zinc/31/35/72/220313572.db2.gz USZGBQNPODHPSE-BJFZXJCHSA-N 1 0 364.530 2.443 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCN4CCOCC4)[C@H]3C[C@H]12 ZINC000020410703 220325844 /nfs/dbraw/zinc/32/58/44/220325844.db2.gz ZKEGPMBXUFJNDZ-TWHPPBISSA-N 1 0 362.514 2.222 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(C)=O)CC4)[C@H]3C[C@H]12 ZINC000020612387 220336321 /nfs/dbraw/zinc/33/63/21/220336321.db2.gz UIGGMXAEKSOOLI-TWHPPBISSA-N 1 0 360.498 2.465 50 30 FEEARO COc1nccc(NCc2cccnc2N2CCC[N@H+](C)CC2)c1C#N ZINC000067433803 221253999 /nfs/dbraw/zinc/25/39/99/221253999.db2.gz FAHUWBCGWARQTB-UHFFFAOYSA-N 1 0 352.442 2.111 50 30 FEEARO N#Cc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCCC4)o3)CC2)nc1 ZINC000097636672 132230524 /nfs/dbraw/zinc/23/05/24/132230524.db2.gz IPZXFCWXZZBGOT-UHFFFAOYSA-N 1 0 365.437 2.104 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccccc1 ZINC000102485660 524055135 /nfs/dbraw/zinc/05/51/35/524055135.db2.gz BNQCZYKCNNCXTP-GHNGSUTGSA-N 1 0 365.433 2.455 50 30 FEEARO C=C[C@@](C)(CO)[N@@H+]1CCCN(c2ccc(NC(=O)c3ccco3)cn2)CC1 ZINC000034682333 210170828 /nfs/dbraw/zinc/17/08/28/210170828.db2.gz WPYDAPIVBLYNBB-FQEVSTJZSA-N 1 0 370.453 2.376 50 30 FEEARO CCCc1cc(N2CC[NH+](CCO)CC2)n2c3ccccc3nc2c1C#N ZINC000020026977 539671716 /nfs/dbraw/zinc/67/17/16/539671716.db2.gz AMWYJACUAQGPQE-UHFFFAOYSA-N 1 0 363.465 2.426 50 30 FEEARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000026299043 539782970 /nfs/dbraw/zinc/78/29/70/539782970.db2.gz MQPKVVRHFFAPAD-KUHUBIRLSA-N 1 0 352.442 2.069 50 30 FEEARO CCCCn1nnnc1NC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000048353745 540358755 /nfs/dbraw/zinc/35/87/55/540358755.db2.gz IKLNJMSAOIWSLH-UHFFFAOYSA-N 1 0 357.462 2.273 50 30 FEEARO OCC#Cc1csc(CN2CC[NH+](C3Cc4ccccc4C3)CC2)c1 ZINC000067872793 541523228 /nfs/dbraw/zinc/52/32/28/541523228.db2.gz MXTAMPIPWYHHOF-UHFFFAOYSA-N 1 0 352.503 2.377 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(C)=O)CC4)[C@H]3C[C@H]12 ZINC000020612385 220336654 /nfs/dbraw/zinc/33/66/54/220336654.db2.gz UIGGMXAEKSOOLI-DRJBRKBZSA-N 1 0 360.498 2.465 50 30 FEEARO C[NH+]1CCN(c2cc(CNC(=O)/C=C/c3ccc(C#N)cc3)ccn2)CC1 ZINC000056010525 136127597 /nfs/dbraw/zinc/12/75/97/136127597.db2.gz VGQYVILMFWQWKS-VOTSOKGWSA-N 1 0 361.449 2.035 50 30 FEEARO C=CC[NH+]1CCC(NC(=O)COc2nn(-c3ccccc3)cc2C)CC1 ZINC000226852148 518861035 /nfs/dbraw/zinc/86/10/35/518861035.db2.gz KLXWZMZZQNFQHN-UHFFFAOYSA-N 1 0 354.454 2.326 50 30 FEEARO COC(=O)[C@H](C)C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)Cc1ccccc1 ZINC000106176856 523865955 /nfs/dbraw/zinc/86/59/55/523865955.db2.gz GSPTWXMEHZSEDY-FOIQADDNSA-N 1 0 357.454 2.106 50 30 FEEARO CS(=O)(=O)Nc1ccc(C(=[NH2+])NOC(=O)c2ccc(Cl)cc2)cc1 ZINC000003129665 525217333 /nfs/dbraw/zinc/21/73/33/525217333.db2.gz TZANGPISUITKAJ-UHFFFAOYSA-N 1 0 367.814 2.398 50 30 FEEARO C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470625 525618723 /nfs/dbraw/zinc/61/87/23/525618723.db2.gz RVDYGOPAEPTUAN-LAUBAEHRSA-N 1 0 364.445 2.467 50 30 FEEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]C[C@H](C)O)c1=O ZINC000012039066 539541095 /nfs/dbraw/zinc/54/10/95/539541095.db2.gz VFQOIVMYPJLBJM-LBPRGKRZSA-N 1 0 366.845 2.242 50 30 FEEARO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](C#N)C2 ZINC000034542010 539977132 /nfs/dbraw/zinc/97/71/32/539977132.db2.gz JWGQNJUNBCBJCO-CYTOHMRRSA-N 1 0 364.445 2.439 50 30 FEEARO C#CCNC(=O)[C@@H](C)Nc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1 ZINC000056170876 540709420 /nfs/dbraw/zinc/70/94/20/540709420.db2.gz NSXSOOLWQFDYTF-MRXNPFEDSA-N 1 0 356.470 2.051 50 30 FEEARO C=C(C)C[N@@H+](CC)[C@H]1CCc2c(c(C(=O)N3CCSCC3)nn2C)C1 ZINC000014755480 220132750 /nfs/dbraw/zinc/13/27/50/220132750.db2.gz LJWZWCHUPTYBKU-HNNXBMFYSA-N 1 0 362.543 2.364 50 30 FEEARO [NH2+]=C1NC(Nc2cccc(C(F)(F)F)c2)=N[C@]2(N1)C(=O)Nc1ccccc12 ZINC000019328693 220250184 /nfs/dbraw/zinc/25/01/84/220250184.db2.gz BXRZULLHCUVRAO-INIZCTEOSA-N 1 0 374.326 2.006 50 30 FEEARO C=CCOc1c(Cl)cc(C[NH2+]CCNS(C)(=O)=O)cc1Cl ZINC000055167304 221061650 /nfs/dbraw/zinc/06/16/50/221061650.db2.gz IXCRMRJKWLEYLV-UHFFFAOYSA-N 1 0 353.271 2.197 50 30 FEEARO CCn1c(=O)[nH]nc1[C@@H]1CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067673691 221268664 /nfs/dbraw/zinc/26/86/64/221268664.db2.gz NLNFIFBNTVIPIB-GOSISDBHSA-N 1 0 368.481 2.093 50 30 FEEARO N#Cc1c(N)nc2c(c1-c1ccc(O)c(O)c1)CC1(CC[NH2+]CC1)CC2 ZINC000071416104 221346229 /nfs/dbraw/zinc/34/62/29/221346229.db2.gz IKVVPJRYTGNFCR-UHFFFAOYSA-N 1 0 350.422 2.472 50 30 FEEARO COc1ccccc1-n1cc(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cn1 ZINC000071762919 221370070 /nfs/dbraw/zinc/37/00/70/221370070.db2.gz MLUQIPDQNBYQAC-CYBMUJFWSA-N 1 0 360.421 2.213 50 30 FEEARO N#Cc1ccc(C2(C(=O)NC3CC[NH+]([C@H]4CCCC[C@@H]4O)CC3)CC2)cc1 ZINC000188745302 328108119 /nfs/dbraw/zinc/10/81/19/328108119.db2.gz XNKBXZLTPDJWKI-PMACEKPBSA-N 1 0 367.493 2.474 50 30 FEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000004888961 523369411 /nfs/dbraw/zinc/36/94/11/523369411.db2.gz AKSWETOLAGDVBS-UHFFFAOYSA-N 1 0 360.366 2.198 50 30 FEEARO C[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[N@@H+]4CCC[C@H]4C3)sc2C1 ZINC000239025451 524432696 /nfs/dbraw/zinc/43/26/96/524432696.db2.gz BQXPOWKWSSMFGL-KBPBESRZSA-N 1 0 358.511 2.463 50 30 FEEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc2c(c1)NC(=O)CO2 ZINC000007743241 527196072 /nfs/dbraw/zinc/19/60/72/527196072.db2.gz MLBDXJKPFBDZJI-UHFFFAOYSA-O 1 0 373.388 2.419 50 30 FEEARO COc1nccc(N2CC[N@H+](Cc3ccc(C)cc3)[C@H](CCO)C2)c1C#N ZINC000106953352 537145797 /nfs/dbraw/zinc/14/57/97/537145797.db2.gz MQPZKZZMKLERSS-GOSISDBHSA-N 1 0 366.465 2.344 50 30 FEEARO O=C(NCC1CCN(c2cc[nH+]cc2)CC1)N[C@@H]1CCO[C@@]2(CCOC2)C1 ZINC000329136906 553887011 /nfs/dbraw/zinc/88/70/11/553887011.db2.gz HFXSHNWTQVVBIH-XLIONFOSSA-N 1 0 374.485 2.140 50 30 FEEARO O=C(NCC1CCN(c2cc[nH+]cc2)CC1)N[C@@H]1CCO[C@]2(CCOC2)C1 ZINC000329136907 553887398 /nfs/dbraw/zinc/88/73/98/553887398.db2.gz HFXSHNWTQVVBIH-YLJYHZDGSA-N 1 0 374.485 2.140 50 30 FEEARO C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nnc1C1CC[NH2+]CC1 ZINC000426518841 559736710 /nfs/dbraw/zinc/73/67/10/559736710.db2.gz SOPUHUBBCGQSGP-ZDUSSCGKSA-N 1 0 363.531 2.471 50 30 FEEARO CC[N@@H+]1CCCN(C(=O)c2ccc(-c3cnc4c(C#N)cnn4c3)cc2)CC1 ZINC000534671370 562540035 /nfs/dbraw/zinc/54/00/35/562540035.db2.gz XAGGZSCQGMIOGS-UHFFFAOYSA-N 1 0 374.448 2.436 50 30 FEEARO COc1ccccc1[C@H](C#N)NC(=O)c1cnc(C2CC[NH+](C)CC2)[nH]1 ZINC000685942065 571101790 /nfs/dbraw/zinc/10/17/90/571101790.db2.gz MROSZJQDSHLXIC-HNNXBMFYSA-N 1 0 353.426 2.222 50 30 FEEARO C=CCN(CC=C)C(=O)[C@@H]1CCC[N@@H+](C2CCN(C(=O)C3CC3)CC2)C1 ZINC000012711962 539570712 /nfs/dbraw/zinc/57/07/12/539570712.db2.gz IFAUPJBNCQBDFX-GOSISDBHSA-N 1 0 359.514 2.300 50 30 FEEARO C#CC[NH+]1CCC(C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)CC1 ZINC000040158617 540008818 /nfs/dbraw/zinc/00/88/18/540008818.db2.gz JVOCOQLSLHJIPT-UHFFFAOYSA-N 1 0 359.514 2.019 50 30 FEEARO CCN1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1 ZINC000020112155 220313590 /nfs/dbraw/zinc/31/35/90/220313590.db2.gz PWZIDACZWRSZDD-ZPMOIGASSA-N 1 0 362.514 2.151 50 30 FEEARO C=CCc1cc(C[NH+]2CCC(Cc3nnc(CO)n3C)CC2)ccc1OC ZINC000055183266 221061239 /nfs/dbraw/zinc/06/12/39/221061239.db2.gz UKXVYXNMWACUFE-UHFFFAOYSA-N 1 0 370.497 2.499 50 30 FEEARO N#Cc1ccc(NC(=O)CCC[NH+]2CCC(N3CCCC3=O)CC2)cc1 ZINC000071767503 221373010 /nfs/dbraw/zinc/37/30/10/221373010.db2.gz PPQMHIUDKBDQPP-UHFFFAOYSA-N 1 0 354.454 2.364 50 30 FEEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)cc1 ZINC000012050367 132373481 /nfs/dbraw/zinc/37/34/81/132373481.db2.gz YZLOJLADFIVPLA-LJQANCHMSA-N 1 0 350.466 2.358 50 30 FEEARO CC(C)[NH+]1CCC(N2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)CC1 ZINC000022912093 519669980 /nfs/dbraw/zinc/66/99/80/519669980.db2.gz VTBUZSCBFDQFAL-QHCPKHFHSA-N 1 0 369.553 2.280 50 30 FEEARO CC(C)[NH+]1CCC(N2CCN(CC#Cc3ccccc3)C[C@H]2CCO)CC1 ZINC000104845795 519670276 /nfs/dbraw/zinc/67/02/76/519670276.db2.gz VTBUZSCBFDQFAL-HSZRJFAPSA-N 1 0 369.553 2.280 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccc1F ZINC000008737954 521756109 /nfs/dbraw/zinc/75/61/09/521756109.db2.gz OTLPNUKPYLNKEA-IBOXJLQUSA-N 1 0 358.369 2.402 50 30 FEEARO C[N@H+](CC(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1)C1CCCC1 ZINC000219770728 548696702 /nfs/dbraw/zinc/69/67/02/548696702.db2.gz HOBBLRXKYAUQQP-RTBURBONSA-N 1 0 357.454 2.085 50 30 FEEARO COc1ccc2c3c1O[C@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](C#N)C2 ZINC000252489673 549668873 /nfs/dbraw/zinc/66/88/73/549668873.db2.gz JWGQNJUNBCBJCO-RAXJWKBNSA-N 1 0 364.445 2.439 50 30 FEEARO C[C@@H]1C[N@H+](Cc2ccccc2)CCCN1C(=O)NCCc1ccn(C)n1 ZINC000329514585 553960644 /nfs/dbraw/zinc/96/06/44/553960644.db2.gz LXRSWUKYBQSYFS-QGZVFWFLSA-N 1 0 355.486 2.473 50 30 FEEARO C=CCOc1ccc(C[NH2+]CCCSc2nnnn2C)cc1OCC ZINC000007541508 539460253 /nfs/dbraw/zinc/46/02/53/539460253.db2.gz MMJUHGJUUMZWGR-UHFFFAOYSA-N 1 0 363.487 2.446 50 30 FEEARO COc1ccc(C2[C@@H](OC)N(O)[C@@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000007813309 219828278 /nfs/dbraw/zinc/82/82/78/219828278.db2.gz LOAJGWMQBKWIDB-MOPGFXCFSA-N 1 0 356.378 2.271 50 30 FEEARO COCCN1C[C@]2(CCC[N@H+](Cc3cc(C#N)n(C)c3C)C2)CCC1=O ZINC000077538233 542394303 /nfs/dbraw/zinc/39/43/03/542394303.db2.gz VDSLVPBRJOOANU-HXUWFJFHSA-N 1 0 358.486 2.056 50 30 FEEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)C[N@@H+]1CCC[C@H](C)C1 ZINC000055403500 221069883 /nfs/dbraw/zinc/06/98/83/221069883.db2.gz CFCUVQQJLWWLBR-KBPBESRZSA-N 1 0 358.486 2.033 50 30 FEEARO CC[NH+](CC)Cc1cnc2c(C(=O)NCc3ccc(C#N)cc3)cnn2c1 ZINC000067688782 221270989 /nfs/dbraw/zinc/27/09/89/221270989.db2.gz YWKGDSPTEZEREH-UHFFFAOYSA-N 1 0 362.437 2.373 50 30 FEEARO N#Cc1ccc(N2CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C2)nc1 ZINC000058179990 136130712 /nfs/dbraw/zinc/13/07/12/136130712.db2.gz NZEPKDCQVNUXRT-LJQANCHMSA-N 1 0 362.481 2.387 50 30 FEEARO N#Cc1ccccc1NC(=O)CC[NH+]1CCN(c2ccccc2O)CC1 ZINC000028843767 136153464 /nfs/dbraw/zinc/15/34/64/136153464.db2.gz WXZCBATXFLXCLA-UHFFFAOYSA-N 1 0 350.422 2.415 50 30 FEEARO COc1ccc(CC(=O)ONC(=[NH2+])Cc2ccc(OC)c(OC)c2)cc1 ZINC000004614370 263335182 /nfs/dbraw/zinc/33/51/82/263335182.db2.gz QMDQEJNCFPUJPX-UHFFFAOYSA-N 1 0 358.394 2.313 50 30 FEEARO C=CCN1CC[C@@]2(CN(Cc3c[nH]c(CCCC)n3)CC[N@@H+]2C)CCC1=O ZINC000217199547 518867718 /nfs/dbraw/zinc/86/77/18/518867718.db2.gz QAOZYIDFCYNACC-OAQYLSRUSA-N 1 0 373.545 2.437 50 30 FEEARO C=CCc1c(C)[nH+]c(N)nc1NCCS(=O)(=O)c1ccc(F)cc1 ZINC000095383357 519120322 /nfs/dbraw/zinc/12/03/22/519120322.db2.gz ZNLAXSSYZJQVLC-UHFFFAOYSA-N 1 0 350.419 2.121 50 30 FEEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000085413296 523767742 /nfs/dbraw/zinc/76/77/42/523767742.db2.gz KIWXPQMDQMHIKD-UHFFFAOYSA-N 1 0 374.393 2.393 50 30 FEEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@@H+]3CCCC[C@@H]3CO)C(=O)O[C@@H]1C2 ZINC000252695144 525347579 /nfs/dbraw/zinc/34/75/79/525347579.db2.gz VQSWXEJDECKEJC-CYSZZNTHSA-N 1 0 363.498 2.360 50 30 FEEARO N#Cc1ccnc(-c2ccc(C(=O)NCC[N@H+]3CCCC[C@H]3CO)cc2)c1 ZINC000426485775 559735579 /nfs/dbraw/zinc/73/55/79/559735579.db2.gz PJNAARQJXNYZBK-IBGZPJMESA-N 1 0 364.449 2.197 50 30 FEEARO CCOC(=O)c1ccc[n+](CC(=O)Nc2ccccc2OC(F)F)c1 ZINC000005261896 539406442 /nfs/dbraw/zinc/40/64/42/539406442.db2.gz WLPCFCKLSJEYPZ-UHFFFAOYSA-O 1 0 351.329 2.391 50 30 FEEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012613019 539567884 /nfs/dbraw/zinc/56/78/84/539567884.db2.gz VMCIANRABCSTDK-HNNXBMFYSA-N 1 0 365.437 2.111 50 30 FEEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccco1 ZINC000013730521 539591565 /nfs/dbraw/zinc/59/15/65/539591565.db2.gz BMFLJQJMGQCRIF-INIZCTEOSA-N 1 0 372.425 2.150 50 30 FEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH+](CC)CC)C2 ZINC000014733315 220130571 /nfs/dbraw/zinc/13/05/71/220130571.db2.gz KFUAXWHBFLYVNM-HNNXBMFYSA-N 1 0 362.543 2.457 50 30 FEEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CC(C)(C)CO)C2 ZINC000014749945 220131757 /nfs/dbraw/zinc/13/17/57/220131757.db2.gz DWNRHNYFVYDKPO-INIZCTEOSA-N 1 0 374.529 2.161 50 30 FEEARO CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH3+])cc1 ZINC000022145323 220378240 /nfs/dbraw/zinc/37/82/40/220378240.db2.gz KCLDTLMPTVFCPQ-SFHVURJKSA-N 1 0 365.433 2.290 50 30 FEEARO COc1nccc(-c2cccc(C(=O)N(C)[C@H]3CC[N@H+](C)C3)c2)c1C#N ZINC000299788486 533222066 /nfs/dbraw/zinc/22/20/66/533222066.db2.gz PUYBSRAUEVVWIK-INIZCTEOSA-N 1 0 350.422 2.405 50 30 FEEARO CCn1c(=O)[nH]nc1[C@H]1CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067673693 221268585 /nfs/dbraw/zinc/26/85/85/221268585.db2.gz NLNFIFBNTVIPIB-SFHVURJKSA-N 1 0 368.481 2.093 50 30 FEEARO C[N@@H+]1CCN(Cc2ccccc2C#N)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000091807199 542827086 /nfs/dbraw/zinc/82/70/86/542827086.db2.gz CIMATBLYXSXDEH-QFIPXVFZSA-N 1 0 366.509 2.467 50 30 FEEARO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000040110358 136119364 /nfs/dbraw/zinc/11/93/64/136119364.db2.gz BSPSECGNRGDNHD-IAGOWNOFSA-N 1 0 369.513 2.264 50 30 FEEARO COc1ccc(C2[C@H](OC)N(O)[C@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000108982413 543309605 /nfs/dbraw/zinc/30/96/05/543309605.db2.gz LOAJGWMQBKWIDB-RBUKOAKNSA-N 1 0 356.378 2.271 50 30 FEEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c1 ZINC000005408701 263340894 /nfs/dbraw/zinc/34/08/94/263340894.db2.gz AARFFRYCQKMCNU-HVESIFNPSA-N 1 0 370.405 2.272 50 30 FEEARO CC(C)=CC[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO ZINC000104491200 519428127 /nfs/dbraw/zinc/42/81/27/519428127.db2.gz DVPNCROACUDKKC-JOCHJYFZSA-N 1 0 356.510 2.255 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1 ZINC000005799869 539417558 /nfs/dbraw/zinc/41/75/58/539417558.db2.gz QQUMZYCTMGUMCU-GROYHEBESA-N 1 0 369.396 2.204 50 30 FEEARO [NH2+]=C(NC[C@@H]1CCCO1)SCc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000007286348 539454308 /nfs/dbraw/zinc/45/43/08/539454308.db2.gz CMLSNRPIIBGIMF-VIFPVBQESA-N 1 0 364.496 2.200 50 30 FEEARO COc1ccc(OCC[N@H+](C)C[C@@H](O)COc2ccc(C#N)cc2)cc1 ZINC000024588137 539734780 /nfs/dbraw/zinc/73/47/80/539734780.db2.gz QXUWNLAXRKENPP-QGZVFWFLSA-N 1 0 356.422 2.317 50 30 FEEARO NC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000001882110 219421513 /nfs/dbraw/zinc/42/15/13/219421513.db2.gz XJRCJIDCFDOMNF-UHFFFAOYSA-O 1 0 360.393 2.208 50 30 FEEARO C=CCNC(=S)C(C(=O)c1ccc2c(c1)NC(=O)CO2)[n+]1ccccc1 ZINC000012624767 220014306 /nfs/dbraw/zinc/01/43/06/220014306.db2.gz KLBZYDRWMRDJHB-UHFFFAOYSA-O 1 0 368.438 2.019 50 30 FEEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC(C)(C)CO)C2 ZINC000014749944 220132756 /nfs/dbraw/zinc/13/27/56/220132756.db2.gz DWNRHNYFVYDKPO-MRXNPFEDSA-N 1 0 374.529 2.161 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccncc1 ZINC000020218963 220317920 /nfs/dbraw/zinc/31/79/20/220317920.db2.gz DIHNOGDPVPVRJC-XUMHUXPDSA-N 1 0 367.405 2.214 50 30 FEEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCN4CCOCC4)[C@H]3C[C@H]12 ZINC000020410698 220325889 /nfs/dbraw/zinc/32/58/89/220325889.db2.gz ZKEGPMBXUFJNDZ-DRJBRKBZSA-N 1 0 362.514 2.222 50 30 FEEARO COC(C[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)OC ZINC000061997703 221138009 /nfs/dbraw/zinc/13/80/09/221138009.db2.gz CBRPEKGZJWTLTP-DIZUZXFTSA-N 1 0 367.486 2.064 50 30 FEEARO C=C(C)COc1ccccc1C(=O)N1CCC2(CC1)C[N@@H+](C)CCN2C ZINC000067675865 221269200 /nfs/dbraw/zinc/26/92/00/221269200.db2.gz WEIBUIDKKJDRPU-UHFFFAOYSA-N 1 0 357.498 2.494 50 30 FEEARO COC[C@@]12CC[C@@H]([NH+]3CCOCC3)C[C@H]1CCN(c1cc(C#N)ccn1)C2 ZINC000095361541 132207756 /nfs/dbraw/zinc/20/77/56/132207756.db2.gz HBLLFCJBJIGXBP-SBHAEUEKSA-N 1 0 370.497 2.297 50 30 FEEARO C[NH+]1CCN(c2cc(CNC(=O)/C=C\c3ccc(C#N)cc3)ccn2)CC1 ZINC000096310154 132377797 /nfs/dbraw/zinc/37/77/97/132377797.db2.gz VGQYVILMFWQWKS-SREVYHEPSA-N 1 0 361.449 2.035 50 30 FEEARO COc1cc(OC)cc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000005512299 522859698 /nfs/dbraw/zinc/85/96/98/522859698.db2.gz BHJISUTYBMZWEY-UHFFFAOYSA-N 1 0 359.338 2.284 50 30 FEEARO C[C@@H]1C[N@@H+]2C[C@H]3CCC(=O)C4=C5C(=C(N)[C@@H]1C[C@@H]2[C@]53C)C1=C4CCOC1=O ZINC000238758954 525089923 /nfs/dbraw/zinc/08/99/23/525089923.db2.gz CSQMGFDYNRLDNO-BIXGUHKGSA-N 1 0 366.461 2.092 50 30 FEEARO N#CCC[C@@H](C#N)CN1C(=O)N[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000058179241 526463071 /nfs/dbraw/zinc/46/30/71/526463071.db2.gz JBYZOCSPCCQTNG-FXAWDEMLSA-N 1 0 365.437 2.017 50 30 FEEARO N#Cc1cc2n(n1)CCN(C(=O)NCCC1CC[NH+](C3CCCC3)CC1)C2 ZINC000426690529 559740250 /nfs/dbraw/zinc/74/02/50/559740250.db2.gz FURISXIPMPSBCE-UHFFFAOYSA-N 1 0 370.501 2.325 50 30 FEEARO CC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003362618 539364236 /nfs/dbraw/zinc/36/42/36/539364236.db2.gz LZFNGRPKHFGEDR-UHFFFAOYSA-O 1 0 371.417 2.097 50 30 FEEARO [NH2+]=C(NC[C@H]1CCCO1)SCc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000007286349 539454190 /nfs/dbraw/zinc/45/41/90/539454190.db2.gz CMLSNRPIIBGIMF-SECBINFHSA-N 1 0 364.496 2.200 50 30 FEEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012613014 539568167 /nfs/dbraw/zinc/56/81/67/539568167.db2.gz VMCIANRABCSTDK-OAHLLOKOSA-N 1 0 365.437 2.111 50 30 FEEARO CN(C)[C@@H](C[NH2+]C[C@H](O)COc1ccc(CC#N)cc1)c1ccccc1 ZINC000023248934 539710168 /nfs/dbraw/zinc/71/01/68/539710168.db2.gz GLWZIPRRGNMAPD-FPOVZHCZSA-N 1 0 353.466 2.385 50 30 FEEARO CC(C)(O)C#Cc1ccc(CN2CCN([C@@H]3C[NH+]4CCC3CC4)CC2)cc1 ZINC000065395831 221211113 /nfs/dbraw/zinc/21/11/13/221211113.db2.gz OXUFSMCLCPTYTP-JOCHJYFZSA-N 1 0 367.537 2.021 50 30 FEEARO N#Cc1cccnc1N1CCC([NH2+][C@@H]2CCC(=O)N(CC3CC3)CC2)CC1 ZINC000067871753 221298236 /nfs/dbraw/zinc/29/82/36/221298236.db2.gz ZNKFECHPNNWTAM-GOSISDBHSA-N 1 0 367.497 2.303 50 30 FEEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccc(C(=O)N(C)C)o1)CC2 ZINC000091755846 542823543 /nfs/dbraw/zinc/82/35/43/542823543.db2.gz HKLVYGIEPPXNDD-UHFFFAOYSA-N 1 0 359.470 2.372 50 30 FEEARO C[NH+]1CCN(c2ncccc2CNC(=O)Nc2cccc(C#N)c2)CC1 ZINC000058201912 136130967 /nfs/dbraw/zinc/13/09/67/136130967.db2.gz QNEHJMYIEYHKBE-UHFFFAOYSA-N 1 0 350.426 2.027 50 30 FEEARO C[NH+](C)CCn1ccnc1[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000095390214 542967905 /nfs/dbraw/zinc/96/79/05/542967905.db2.gz CWPVQWWOOUDPJJ-GOSISDBHSA-N 1 0 351.454 2.336 50 30 FEEARO COC(=O)c1sc2c(c1/[NH+]=C/N1C[C@H](C)O[C@@H](C)C1)NC(=O)CS2 ZINC000100933971 222257744 /nfs/dbraw/zinc/25/77/44/222257744.db2.gz IFURXWRPCMPIOV-YQMQMXSHSA-N 1 0 369.468 2.348 50 30 FEEARO Cc1nnc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccccc3)n2)s1 ZINC000018251506 263373438 /nfs/dbraw/zinc/37/34/38/263373438.db2.gz CEUDOIQOVHDHFX-UHFFFAOYSA-N 1 0 373.467 2.280 50 30 FEEARO COC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc3ccccc32)n1 ZINC000020028207 523364705 /nfs/dbraw/zinc/36/47/05/523364705.db2.gz XYMMOJDWIDWXDS-UHFFFAOYSA-N 1 0 351.366 2.109 50 30 FEEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1 ZINC000102695697 525945313 /nfs/dbraw/zinc/94/53/13/525945313.db2.gz MZLRTHJPLRKSHT-SELCWUDQSA-N 1 0 365.433 2.373 50 30 FEEARO N#Cc1ccc(-c2ccc(C(=O)NC[C@@]3(O)CC[NH2+]C3)cc2)cc1Cl ZINC000426428730 571322016 /nfs/dbraw/zinc/32/20/16/571322016.db2.gz GJMPPALFICDULT-LJQANCHMSA-N 1 0 355.825 2.333 50 30 FEEARO C=CCN1C(=O)C[n+]2ccccc2[C@@]1(C)C(=O)Nc1c(C)cccc1C ZINC000005006443 539399204 /nfs/dbraw/zinc/39/92/04/539399204.db2.gz NZKXCJFLEKKOHR-NRFANRHFSA-O 1 0 350.442 2.473 50 30 FEEARO C=CCN1C(=O)C[n+]2ccccc2[C@]1(C)C(=O)Nc1c(C)cccc1C ZINC000005006446 539399796 /nfs/dbraw/zinc/39/97/96/539399796.db2.gz NZKXCJFLEKKOHR-OAQYLSRUSA-O 1 0 350.442 2.473 50 30 FEEARO C=CCN(CC=C)C(=O)[C@H]1CCC[N@@H+](C2CCN(C(=O)C3CC3)CC2)C1 ZINC000012711966 539571260 /nfs/dbraw/zinc/57/12/60/539571260.db2.gz IFAUPJBNCQBDFX-SFHVURJKSA-N 1 0 359.514 2.300 50 30 FEEARO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)C3CCCCCC3)CC2)o1 ZINC000029711334 539862444 /nfs/dbraw/zinc/86/24/44/539862444.db2.gz YQXPHLUWLYVARN-UHFFFAOYSA-N 1 0 359.474 2.158 50 30 FEEARO Cc1nc(CN2CC[NH+](CCC(=O)Nc3ccc(C#N)cc3)CC2)cs1 ZINC000032761130 539952077 /nfs/dbraw/zinc/95/20/77/539952077.db2.gz BBRWHNMOTBHHOV-UHFFFAOYSA-N 1 0 369.494 2.470 50 30 FEEARO C#CCNC(=O)[C@H](C)Nc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1 ZINC000056170875 540709048 /nfs/dbraw/zinc/70/90/48/540709048.db2.gz NSXSOOLWQFDYTF-INIZCTEOSA-N 1 0 356.470 2.051 50 30 FEEARO COc1ccc(C2[C@H](OC)N(O)[C@@](C)(C(=O)c3ccccc3)[N+]2=O)cc1 ZINC000013098299 220057477 /nfs/dbraw/zinc/05/74/77/220057477.db2.gz LOAJGWMQBKWIDB-OALUTQOASA-N 1 0 356.378 2.271 50 30 FEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]Cc1cccc(OC)c1)C2 ZINC000019867988 220303323 /nfs/dbraw/zinc/30/33/23/220303323.db2.gz UNHRJGQWWLMNAZ-INIZCTEOSA-N 1 0 368.481 2.427 50 30 FEEARO C#CCOC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022805125 220398930 /nfs/dbraw/zinc/39/89/30/220398930.db2.gz BBPRXQMYQJRYDK-JOCHJYFZSA-N 1 0 364.489 2.404 50 30 FEEARO C=CCOc1ccc(C[NH2+]C2CCN(S(C)(=O)=O)CC2)cc1CC=C ZINC000055326167 221066520 /nfs/dbraw/zinc/06/65/20/221066520.db2.gz VWLPMUWGPHDCOH-UHFFFAOYSA-N 1 0 364.511 2.494 50 30 FEEARO Cc1c(C[N@@H+]2C[C@H]3CC[C@@H](C2)C(=O)N3Cc2ccccn2)cc(C#N)n1C ZINC000091425786 542807202 /nfs/dbraw/zinc/80/72/02/542807202.db2.gz XDVJOURQMRBZOZ-QFBILLFUSA-N 1 0 363.465 2.223 50 30 FEEARO N#Cc1ccc(C2(C(=O)NC3CC[NH+]([C@H]4CCCC[C@H]4O)CC3)CC2)cc1 ZINC000188745339 328108111 /nfs/dbraw/zinc/10/81/11/328108111.db2.gz XNKBXZLTPDJWKI-VQTJNVASSA-N 1 0 367.493 2.474 50 30 FEEARO CC(=O)c1cccc(S(=O)(=O)NCC#CC[N@@H+](C)Cc2ccccc2)c1 ZINC000085470674 518460299 /nfs/dbraw/zinc/46/02/99/518460299.db2.gz AOZTYYFIKYQEDI-UHFFFAOYSA-N 1 0 370.474 2.303 50 30 FEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1cccc(OC)c1OC ZINC000036097202 518983831 /nfs/dbraw/zinc/98/38/31/518983831.db2.gz QIRIXBURABFWHI-KRWDZBQOSA-N 1 0 353.459 2.106 50 30 FEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(OC)c(OC)c1 ZINC000036095939 518992066 /nfs/dbraw/zinc/99/20/66/518992066.db2.gz GQNLFVUFKLESCV-QGZVFWFLSA-N 1 0 353.459 2.106 50 30 FEEARO CC#CC(=O)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000299757027 519329482 /nfs/dbraw/zinc/32/94/82/519329482.db2.gz HDGBMLIBHANKJS-LJQANCHMSA-N 1 0 371.525 2.115 50 30 FEEARO CC#CC(=O)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000299757026 519330129 /nfs/dbraw/zinc/33/01/29/519330129.db2.gz HDGBMLIBHANKJS-IBGZPJMESA-N 1 0 371.525 2.115 50 30 FEEARO COC(=O)[C@@H](C)C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccccc1 ZINC000058264347 523505149 /nfs/dbraw/zinc/50/51/49/523505149.db2.gz GSPTWXMEHZSEDY-YWZLYKJASA-N 1 0 357.454 2.106 50 30 FEEARO COC(=O)[C@@H](C)C[N@H+](CC(=O)NC1(C#N)CCCC1)Cc1ccccc1 ZINC000058316381 523505200 /nfs/dbraw/zinc/50/52/00/523505200.db2.gz MIEZDVOWAZAKSD-INIZCTEOSA-N 1 0 357.454 2.250 50 30 FEEARO C=CC[NH+]1CCC(NC(=O)[C@H](C)n2cc(COc3ccccc3)nn2)CC1 ZINC000257173074 526445459 /nfs/dbraw/zinc/44/54/59/526445459.db2.gz CBISFCXMMQQZGH-INIZCTEOSA-N 1 0 369.469 2.185 50 30 FEEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c2ccccc2c2c1C(=O)N(C)CC2 ZINC000001106025 539339303 /nfs/dbraw/zinc/33/93/03/539339303.db2.gz XSHTYTJOSPFREE-INIZCTEOSA-N 1 0 353.466 2.304 50 30 biogenic FEEARO COC(=O)C(=CNNc1[nH+]cc(C(F)(F)F)cc1Cl)n1cncn1 ZINC000005742597 539415958 /nfs/dbraw/zinc/41/59/58/539415958.db2.gz ZCUVHUBAGDNGDM-LXXMBGDFSA-N 1 0 362.699 2.157 50 30 FEEARO N#Cc1ccc(S(=O)(=O)N2CCC([NH2+]CC3CC3)CC2)cc1Cl ZINC000237851823 222911037 /nfs/dbraw/zinc/91/10/37/222911037.db2.gz BBVXXZQDZDTVSB-UHFFFAOYSA-N 1 0 353.875 2.364 50 30 FEEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3cc(C#CCO)cs3)c2C1 ZINC000072161782 541792300 /nfs/dbraw/zinc/79/23/00/541792300.db2.gz CFHWNAASDQLYAH-UHFFFAOYSA-N 1 0 352.463 2.376 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 ZINC000019582747 220275851 /nfs/dbraw/zinc/27/58/51/220275851.db2.gz VHVOCDPIINQPDT-QGZVFWFLSA-N 1 0 369.396 2.361 50 30 FEEARO C[NH+]1CCC(n2ncc3c2NC(=O)C[C@@H]3c2cc(C#CCO)cs2)CC1 ZINC000065492099 221226218 /nfs/dbraw/zinc/22/62/18/221226218.db2.gz IGMVDVKPNGBLNM-HNNXBMFYSA-N 1 0 370.478 2.029 50 30 FEEARO C=CCN1CC2(CCC1=O)CC[NH+](C[C@@H]1Cc3c(nc(C)nc3C)O1)CC2 ZINC000091691610 542820166 /nfs/dbraw/zinc/82/01/66/542820166.db2.gz OBUTUFXUZDKFAZ-KRWDZBQOSA-N 1 0 370.497 2.288 50 30 FEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccncc1 ZINC000100914332 222256365 /nfs/dbraw/zinc/25/63/65/222256365.db2.gz FKMJZFFFQKRUJO-QWNKOJSDSA-N 1 0 367.405 2.214 50 30 FEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1 ZINC000004041240 524053918 /nfs/dbraw/zinc/05/39/18/524053918.db2.gz QGRYBEQHRKJXKT-GHNGSUTGSA-N 1 0 365.433 2.455 50 30 FEEARO N#Cc1cc2n(n1)CCN(C(=O)N[C@@H]1CCC[N@H+](Cc3cccs3)C1)C2 ZINC000584884329 570713120 /nfs/dbraw/zinc/71/31/20/570713120.db2.gz FEENLUXSHHDBAL-CQSZACIVSA-N 1 0 370.482 2.006 50 30 FEEARO N#Cc1cc(-c2cccc(C(=O)NC[C@@]3(O)CCC[NH2+]C3)c2)ccc1F ZINC000426474396 571322084 /nfs/dbraw/zinc/32/20/84/571322084.db2.gz STDCIHLRMJQMDL-HXUWFJFHSA-N 1 0 353.397 2.209 50 30 FEEARO