smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C(=O)N1CCC[C@@H]([NH2+]Cc2cc(C#CCO)cs2)C1 ZINC000952972121 721529789 /nfs/dbraw/zinc/52/97/89/721529789.db2.gz ZJHAWCPGHDNLKG-OAHLLOKOSA-N 1 0 320.458 1.829 50 30 DDEARO CCC#CC[NH+]1CCC(CNC(=O)c2cn(C)nc2C)CC1 ZINC000822523080 758215904 /nfs/dbraw/zinc/21/59/04/758215904.db2.gz XUQMKIZXYVTSHP-UHFFFAOYSA-N 1 0 302.422 1.584 50 30 DDEARO CC[C@H]1CN(C(C)=O)CC[C@@H]1[NH2+]Cc1cc(C#N)n(C)c1C ZINC000089948822 185270769 /nfs/dbraw/zinc/27/07/69/185270769.db2.gz ZPZXRLFUJWQHGP-YOEHRIQHSA-N 1 0 302.422 1.942 50 30 DDEARO CC(C)NC(=[NH2+])NCc1cc2c(c(Br)c1)OCO2 ZINC000097001333 185396222 /nfs/dbraw/zinc/39/62/22/185396222.db2.gz FOXXNEVIMSMTQN-UHFFFAOYSA-N 1 0 314.183 1.991 50 30 DDEARO C[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)[C@@H]1C[NH3+] ZINC000070177416 190868039 /nfs/dbraw/zinc/86/80/39/190868039.db2.gz SGNUMYNBMMEMSY-SWLSCSKDSA-N 1 0 307.419 1.447 50 30 DDEARO N#Cc1ccc(NC(=O)NCCC[N@H+]2CCC[C@H]2C(N)=O)cc1 ZINC000072271488 191094234 /nfs/dbraw/zinc/09/42/34/191094234.db2.gz PDLUFXRPKRUVIK-AWEZNQCLSA-N 1 0 315.377 1.020 50 30 DDEARO Cc1ccc(C#N)c(N2CC[N@@H+](C)[C@]3(C2)CCNC(=O)CC3)n1 ZINC000091474562 193061128 /nfs/dbraw/zinc/06/11/28/193061128.db2.gz SDTMGTYTNMFMKP-KRWDZBQOSA-N 1 0 313.405 1.052 50 30 DDEARO C=C(Br)CN1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000065587770 184369583 /nfs/dbraw/zinc/36/95/83/184369583.db2.gz HSNYNJHJXOMHKG-UHFFFAOYSA-N 1 0 316.243 1.135 50 30 DDEARO CCCC[NH+]=C(NCCc1ccccn1)N1CCC[C@@H](O)C1 ZINC000069617336 406743264 /nfs/dbraw/zinc/74/32/64/406743264.db2.gz KDJGECFLAPWJOZ-MRXNPFEDSA-N 1 0 304.438 1.827 50 30 DDEARO Cc1nn(C)c(Cl)c1C[NH2+]CCNc1ncccc1C#N ZINC000071825412 406847404 /nfs/dbraw/zinc/84/74/04/406847404.db2.gz IODCFGYLNMVEIB-UHFFFAOYSA-N 1 0 304.785 1.850 50 30 DDEARO C=CC[N@@H+](CC1=C(C(=O)OCC)CNC(=O)N1)C1CCCC1 ZINC000053316879 407166278 /nfs/dbraw/zinc/16/62/78/407166278.db2.gz XKNSBWKVJPKVSV-UHFFFAOYSA-N 1 0 307.394 1.547 50 30 DDEARO Cn1cc(CCC[NH+]2CCN(c3cc(C#N)ccn3)CC2)cn1 ZINC000054317017 407182672 /nfs/dbraw/zinc/18/26/72/407182672.db2.gz RLTZNPSOFARANE-UHFFFAOYSA-N 1 0 310.405 1.442 50 30 DDEARO CNC(NC1CCN(c2cc(OC)cc(OC)c2)CC1)=[NH+]C ZINC000096484086 407271583 /nfs/dbraw/zinc/27/15/83/407271583.db2.gz NEBYSUCGTBALOK-UHFFFAOYSA-N 1 0 306.410 1.467 50 30 DDEARO C[C@H](Cn1cncn1)[NH2+]C1CCN(c2ncccc2C#N)CC1 ZINC000067921084 407290225 /nfs/dbraw/zinc/29/02/25/407290225.db2.gz FCJRTDSDXISGMH-CYBMUJFWSA-N 1 0 311.393 1.192 50 30 DDEARO O=C1CC(c2ccco2)CC(=O)C1=CNCC1CC[NH2+]CC1 ZINC000100425201 407307821 /nfs/dbraw/zinc/30/78/21/407307821.db2.gz FHAUWROSDAGWKM-UHFFFAOYSA-N 1 0 302.374 1.768 50 30 DDEARO N#Cc1ncn(C[C@@H]2C[N@H+](Cc3ccccc3)CCCO2)c1C#N ZINC000241862518 407912356 /nfs/dbraw/zinc/91/23/56/407912356.db2.gz SQUXNCQHPWJFBO-INIZCTEOSA-N 1 0 321.384 1.918 50 30 DDEARO C[C@H]1CSCC[N@@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC000408512957 490781655 /nfs/dbraw/zinc/78/16/55/490781655.db2.gz XGYQKHSKOHKQKF-ZFWWWQNUSA-N 1 0 306.431 1.930 50 30 DDEARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000072282407 191102799 /nfs/dbraw/zinc/10/27/99/191102799.db2.gz VIQXKXXWVOMLFV-TZMCWYRMSA-N 1 0 305.403 1.415 50 30 DDEARO C[NH+]=C(NCCN1CCOCC1)NCc1ccc(C2CC2)cc1 ZINC000191161532 354286981 /nfs/dbraw/zinc/28/69/81/354286981.db2.gz CSEUVAYECINLDQ-UHFFFAOYSA-N 1 0 316.449 1.561 50 30 DDEARO CCOC(=O)C=C(C)NNc1[nH+]c(C)cc(COC)c1C#N ZINC000004455872 181110886 /nfs/dbraw/zinc/11/08/86/181110886.db2.gz HVLMQZMBSRHAPO-XFFZJAGNSA-N 1 0 304.350 1.792 50 30 DDEARO C[C@H](C[NH+]1CCN(c2ccccc2)CC1)Nc1nccnc1C#N ZINC000078307399 191845430 /nfs/dbraw/zinc/84/54/30/191845430.db2.gz OYWFASFGGHSIGZ-OAHLLOKOSA-N 1 0 322.416 1.971 50 30 DDEARO N#Cc1ccc(C[NH2+]CCN2CCN(c3ncccn3)CC2)cc1 ZINC000048747013 283145466 /nfs/dbraw/zinc/14/54/66/283145466.db2.gz IRZQMPHNQWDLGJ-UHFFFAOYSA-N 1 0 322.416 1.260 50 30 DDEARO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012381142 257243030 /nfs/dbraw/zinc/24/30/30/257243030.db2.gz QNTYIUFOXPUMMM-KRWDZBQOSA-N 1 0 302.418 1.598 50 30 DDEARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)N[C@@](C)(C#N)C2CC2)c1 ZINC000071882179 406860682 /nfs/dbraw/zinc/86/06/82/406860682.db2.gz VGWXKJNADDVJMI-IOASZLSFSA-N 1 0 303.410 1.539 50 30 DDEARO Cc1cnn(C[C@@H]2CCC[N@H+]2CC(=O)N(C)C(C)(C)C#N)c1 ZINC000072253320 406876393 /nfs/dbraw/zinc/87/63/93/406876393.db2.gz JXUUXKMHNWFDOU-AWEZNQCLSA-N 1 0 303.410 1.417 50 30 DDEARO C[N@@H+]1CCC[C@@H](N2CCN(c3ccc(F)cc3C#N)CC2)C1 ZINC000078262934 407023601 /nfs/dbraw/zinc/02/36/01/407023601.db2.gz HUZUEDKCBSNISQ-MRXNPFEDSA-N 1 0 302.397 1.914 50 30 DDEARO COCCCCC[N@@H+]1CCN(c2nccnc2C#N)C[C@@H]1C ZINC000089939231 407161212 /nfs/dbraw/zinc/16/12/12/407161212.db2.gz YUNMGXYJVGNRAH-AWEZNQCLSA-N 1 0 303.410 1.675 50 30 DDEARO C#CCNC(=O)N1CCC(CC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000096455561 407268780 /nfs/dbraw/zinc/26/87/80/407268780.db2.gz GXHCLROZFTXYQG-HUUCEWRRSA-N 1 0 307.438 1.541 50 30 DDEARO N#Cc1cc2c(ccn(CC[NH+]3CCCCCC3)c2=O)nc1O ZINC000067559197 407276991 /nfs/dbraw/zinc/27/69/91/407276991.db2.gz ZYYQUUPAUOSIDL-UHFFFAOYSA-N 1 0 312.373 1.850 50 30 DDEARO COCC(=O)NC[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067805736 407285766 /nfs/dbraw/zinc/28/57/66/407285766.db2.gz ITEYYFXLSMZRGP-CQSZACIVSA-N 1 0 301.390 1.533 50 30 DDEARO C[NH+]1CCC(C#N)(NC(=O)/C=C\c2ccccc2[N+](=O)[O-])CC1 ZINC000104085452 407346574 /nfs/dbraw/zinc/34/65/74/407346574.db2.gz KQPIZFAYUQBNKA-SREVYHEPSA-N 1 0 314.345 1.712 50 30 DDEARO CN(C)C(=[NH+]CCC(=O)N1CCc2sccc2C1)N(C)C ZINC000195529980 407465351 /nfs/dbraw/zinc/46/53/51/407465351.db2.gz AKULJWDVTPNGSD-UHFFFAOYSA-N 1 0 308.451 1.502 50 30 DDEARO N#Cc1ccc(C(=O)N[C@H]([C@H]2C[C@H](O)C2)C2CC[NH2+]CC2)cc1 ZINC000244691841 407930568 /nfs/dbraw/zinc/93/05/68/407930568.db2.gz JJZVPSCVDVZVGU-ULQDDVLXSA-N 1 0 313.401 1.427 50 30 DDEARO CS(=O)(=O)N1CCc2cc(C(=O)C[n+]3ccccc3)ccc21 ZINC000223815741 332315833 /nfs/dbraw/zinc/31/58/33/332315833.db2.gz DDNUUIGTKFSZEV-UHFFFAOYSA-N 1 0 317.390 1.179 50 30 DDEARO Cn1ccc(CN[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)n1 ZINC000390833601 490779187 /nfs/dbraw/zinc/77/91/87/490779187.db2.gz JZMHGCZZVZRGOZ-INIZCTEOSA-N 1 0 309.373 1.577 50 30 DDEARO C=CC[N@H+]1CC[C@H](CNC(=O)CC(=O)Nc2ccccc2C)C1 ZINC000065489140 518868561 /nfs/dbraw/zinc/86/85/61/518868561.db2.gz XBQLCDQAWYKKRD-OAHLLOKOSA-N 1 0 315.417 1.948 50 30 DDEARO C[NH+]=C(NCCNC(=O)C1CCCC1)NCc1ccc(F)cc1 ZINC000073548254 696405613 /nfs/dbraw/zinc/40/56/13/696405613.db2.gz DWYCYSFMJCAJIW-UHFFFAOYSA-N 1 0 320.412 1.797 50 30 DDEARO CC[NH+]=C(NCCC1CCN(C(C)=O)CC1)NCc1ccco1 ZINC000097021906 696604704 /nfs/dbraw/zinc/60/47/04/696604704.db2.gz MNWJRWSOGCCRRK-UHFFFAOYSA-N 1 0 320.437 1.983 50 30 DDEARO [NH2+]=C(NCc1cc(F)cc(Br)c1)N1CCOCC1 ZINC000097001315 185396114 /nfs/dbraw/zinc/39/61/14/185396114.db2.gz JGIKYZCMEZEUCS-UHFFFAOYSA-N 1 0 316.174 1.735 50 30 DDEARO N#Cc1cnn2cc(C[NH2+]C[C@@H]3Cc4ccccc4O3)cnc12 ZINC000065611425 352956531 /nfs/dbraw/zinc/95/65/31/352956531.db2.gz NQEDOSRCGDLGGK-HNNXBMFYSA-N 1 0 305.341 1.694 50 30 DDEARO CCN1CCO[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)C1 ZINC000110651420 353961291 /nfs/dbraw/zinc/96/12/91/353961291.db2.gz IRXMIKNJWXAMRT-KGLIPLIRSA-N 1 0 309.316 1.366 50 30 DDEARO C=CC[C@@]1(CO)CCC[N@H+](CC(=O)NCc2ccccc2)C1 ZINC000091997979 193139454 /nfs/dbraw/zinc/13/94/54/193139454.db2.gz VHRSAXVFTMFLJC-GOSISDBHSA-N 1 0 302.418 1.953 50 30 DDEARO C=CCNC(=O)[C@H](C)[N@@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000036397377 182824413 /nfs/dbraw/zinc/82/44/13/182824413.db2.gz SSRBZZQLPVSEMG-ZDUSSCGKSA-N 1 0 306.406 1.869 50 30 DDEARO C=C(Cl)CN1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105915286 194167629 /nfs/dbraw/zinc/16/76/29/194167629.db2.gz PVABPVURXPEZBV-HNNXBMFYSA-N 1 0 301.862 1.466 50 30 DDEARO COCC[N@@H+]1CCC[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000069874375 406785432 /nfs/dbraw/zinc/78/54/32/406785432.db2.gz BVQNKNWJSWLIPB-CYBMUJFWSA-N 1 0 304.350 1.989 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)NCC[C@@H]1CCC[NH2+]C1 ZINC000070430980 406814850 /nfs/dbraw/zinc/81/48/50/406814850.db2.gz LHVQJXUIRIPWCR-ZDUSSCGKSA-N 1 0 307.419 1.535 50 30 DDEARO N#Cc1c(N)n(CCN2CCOCC2)c(=S)c2c1CCCC2 ZINC000020623256 406887364 /nfs/dbraw/zinc/88/73/64/406887364.db2.gz OEDQEILVYFBNGX-UHFFFAOYSA-N 1 0 318.446 1.882 50 30 DDEARO CN(C)c1ccc(C(N)=[NH+]OCc2noc(C3CC3)n2)cc1 ZINC000067098623 407267700 /nfs/dbraw/zinc/26/77/00/407267700.db2.gz YSRMQOYJYFIRIY-UHFFFAOYSA-N 1 0 301.350 1.850 50 30 DDEARO [NH2+]=C(NCCS(=O)(=O)CC1CCC1)N1CCCCCC1 ZINC000097081111 407278863 /nfs/dbraw/zinc/27/88/63/407278863.db2.gz ZMDVHNLRHQBWNR-UHFFFAOYSA-N 1 0 301.456 1.392 50 30 DDEARO C[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C[NH+]1CCOCC1 ZINC000097144911 407283316 /nfs/dbraw/zinc/28/33/16/407283316.db2.gz XEONTMCVMRXXNV-GFCCVEGCSA-N 1 0 304.350 1.847 50 30 DDEARO C=CCc1cc(CN2C[C@H]([NH3+])C[C@H]2C(=O)NC)ccc1OC ZINC000067964746 407291631 /nfs/dbraw/zinc/29/16/31/407291631.db2.gz ZWJBTHWBWRGLKE-CABCVRRESA-N 1 0 303.406 1.071 50 30 DDEARO C=C(C)COc1ccc(NC(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)cc1 ZINC000097797362 407302651 /nfs/dbraw/zinc/30/26/51/407302651.db2.gz ILLDCWAWSLSEAJ-CABCVRRESA-N 1 0 319.405 1.828 50 30 DDEARO C[C@@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000168980812 408819444 /nfs/dbraw/zinc/81/94/44/408819444.db2.gz FKFADZGBTGFWPP-KOLCDFICSA-N 1 0 313.810 1.712 50 30 DDEARO C[C@@H]1CSCC[N@@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC000408512955 418805992 /nfs/dbraw/zinc/80/59/92/418805992.db2.gz XGYQKHSKOHKQKF-HIFRSBDPSA-N 1 0 306.431 1.930 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCC)Cc1cccc(OC)c1OC ZINC000036097266 518309324 /nfs/dbraw/zinc/30/93/24/518309324.db2.gz QHJKLGPLDQJUOH-MRXNPFEDSA-N 1 0 321.417 1.927 50 30 DDEARO C=CCN(Cc1cccc(OCC)c1)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000055283171 518783729 /nfs/dbraw/zinc/78/37/29/518783729.db2.gz DIJWHFGQKBUSTA-QGZVFWFLSA-N 1 0 318.417 1.978 50 30 DDEARO C=CCC[NH+]1CCN(CCNS(=O)(=O)c2ccccc2)CC1 ZINC000585079839 771926934 /nfs/dbraw/zinc/92/69/34/771926934.db2.gz WZCZQFLQHXMQGL-UHFFFAOYSA-N 1 0 323.462 1.159 50 30 DDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cccc(C(=O)NC)c1 ZINC000089967877 185272468 /nfs/dbraw/zinc/27/24/68/185272468.db2.gz IASPWXRNPLCFCK-CQSZACIVSA-N 1 0 316.401 1.937 50 30 DDEARO N#CC1(c2ccc(C[NH2+][C@H]3COC[C@H]3Oc3cn[nH]c3)cc2)CC1 ZINC000685940475 539564460 /nfs/dbraw/zinc/56/44/60/539564460.db2.gz BNZQAOGFIRCSHN-DLBZAZTESA-N 1 0 324.384 1.901 50 30 DDEARO CN(C)[C@@H](CNC(=[NH2+])NCCc1ccccn1)c1ccco1 ZINC000069617338 406743331 /nfs/dbraw/zinc/74/33/31/406743331.db2.gz JDRIRPXYCPHXMK-AWEZNQCLSA-N 1 0 301.394 1.424 50 30 DDEARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000069899649 406789046 /nfs/dbraw/zinc/78/90/46/406789046.db2.gz MYSBPZNGBYIKTA-MRXNPFEDSA-N 1 0 315.417 1.723 50 30 DDEARO CCCCNC(NCc1cccnc1N1CCN(C)CC1)=[NH+]C ZINC000073013002 406887532 /nfs/dbraw/zinc/88/75/32/406887532.db2.gz YYVBJWIGUHNXDA-UHFFFAOYSA-N 1 0 318.469 1.299 50 30 DDEARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2cccc(C#N)c2)C1 ZINC000028011869 406915674 /nfs/dbraw/zinc/91/56/74/406915674.db2.gz MNDMFKNBKULGAQ-MRXNPFEDSA-N 1 0 301.390 1.645 50 30 DDEARO COC[C@](C)(CC(=O)OC)[NH2+]CCOc1cccc(C#N)c1 ZINC000075105694 406921579 /nfs/dbraw/zinc/92/15/79/406921579.db2.gz IKJNQPNGBNVMGT-INIZCTEOSA-N 1 0 306.362 1.495 50 30 DDEARO CCN(C[C@@H](C)C#N)C(=O)CN1CCC[C@H]([NH+]2CCCC2)C1 ZINC000077315879 406984944 /nfs/dbraw/zinc/98/49/44/406984944.db2.gz OQASWNIAKYPRDG-HOTGVXAUSA-N 1 0 306.454 1.555 50 30 DDEARO CC[C@H]1C[C@H](C[N@H+](CCC#N)CCN2CCOCC2)CCO1 ZINC000096003232 407222559 /nfs/dbraw/zinc/22/25/59/407222559.db2.gz QCNOMNQMCFIXKO-SJORKVTESA-N 1 0 309.454 1.739 50 30 DDEARO N#Cc1ccc(N2CCC(Nc3cc[nH+]cc3C(N)=O)CC2)nc1 ZINC000097140692 407281983 /nfs/dbraw/zinc/28/19/83/407281983.db2.gz OGYWKYHYBBFCTD-UHFFFAOYSA-N 1 0 322.372 1.528 50 30 DDEARO C=CC[N@H+]1CC[C@H](CNC(=O)c2ccc3[nH]c(CO)nc3c2)C1 ZINC000097729510 407302060 /nfs/dbraw/zinc/30/20/60/407302060.db2.gz HSSWSOIQRAGHTQ-GFCCVEGCSA-N 1 0 314.389 1.293 50 30 DDEARO [NH2+]=C(NC[C@@H](c1ccccc1)C(F)(F)F)N1CCOCC1 ZINC000185954505 221954240 /nfs/dbraw/zinc/95/42/40/221954240.db2.gz GTWZCDZLBRNMPC-LBPRGKRZSA-N 1 0 301.312 1.979 50 30 DDEARO COCC[NH+]=C(NCc1ccccc1O)NC[C@H]1CCCO1 ZINC000095405063 696603226 /nfs/dbraw/zinc/60/32/26/696603226.db2.gz UKPLIVQVMPKADV-CQSZACIVSA-N 1 0 307.394 1.253 50 30 DDEARO C[NH+]1C[C@@]2(C)CN(C(=O)CNc3ccc(C#N)cc3)C[C@]2(C)C1 ZINC000863947933 706044052 /nfs/dbraw/zinc/04/40/52/706044052.db2.gz SCNXATUYPJQJDS-ROUUACIJSA-N 1 0 312.417 1.770 50 30 DDEARO C#CCCC1(CCC(=O)NC2CC[NH+](CCOC)CC2)N=N1 ZINC000952880663 775634201 /nfs/dbraw/zinc/63/42/01/775634201.db2.gz HVLMUOQQLPWZGL-UHFFFAOYSA-N 1 0 306.410 1.569 50 30 DDEARO NC(=NO)c1ccc2[nH]c(-c3cccc(C(=[NH2+])NO)c3)nc2c1 ZINC000072284260 191104067 /nfs/dbraw/zinc/10/40/67/191104067.db2.gz KXTHKUXQYDDRHI-UHFFFAOYSA-N 1 0 310.317 1.629 50 30 DDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC23CCOCC3)cc1 ZINC000253393864 186303693 /nfs/dbraw/zinc/30/36/93/186303693.db2.gz DBVPIFOJUKWRKU-OAHLLOKOSA-N 1 0 302.374 1.553 50 30 DDEARO Cc1cccc(S(=O)(=O)NC2C[C@H]3CC[C@@H](C2)[NH2+]3)c1C#N ZINC000183128456 354277730 /nfs/dbraw/zinc/27/77/30/354277730.db2.gz KFIGCCCQRDZHES-FUNVUKJBSA-N 1 0 305.403 1.428 50 30 DDEARO COC[C@]1(O)CC[N@H+](Cc2cc(C#N)n(C)c2C)CC1(C)C ZINC000091550695 193072610 /nfs/dbraw/zinc/07/26/10/193072610.db2.gz ISVPGBMGGHEMAC-QGZVFWFLSA-N 1 0 305.422 1.815 50 30 DDEARO COC[C@]1(O)CC[N@H+](Cc2cc(C#CCO)cs2)CC1(C)C ZINC000091737769 193098634 /nfs/dbraw/zinc/09/86/34/193098634.db2.gz YFQPDRQQFWSSMA-QGZVFWFLSA-N 1 0 323.458 1.701 50 30 DDEARO C=CCOC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020707559 182243040 /nfs/dbraw/zinc/24/30/40/182243040.db2.gz YCXGZDRFTSNWJQ-INIZCTEOSA-N 1 0 306.406 1.381 50 30 DDEARO N#CCCn1ncc2c1ncnc2NC1CC[NH+](C2CC2)CC1 ZINC000065595175 184370987 /nfs/dbraw/zinc/37/09/87/184370987.db2.gz PHBYGWFAEHIGIZ-UHFFFAOYSA-N 1 0 311.393 1.779 50 30 DDEARO Cc1cnc(C[N@@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)cn1 ZINC000065502538 184355902 /nfs/dbraw/zinc/35/59/02/184355902.db2.gz OHXJSADBFYJFMA-HNNXBMFYSA-N 1 0 308.389 1.986 50 30 DDEARO C=CCNC(=O)CN1CCC(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000069452165 406715724 /nfs/dbraw/zinc/71/57/24/406715724.db2.gz UZAALNBSCLJQHT-GASCZTMLSA-N 1 0 309.454 1.110 50 30 DDEARO COc1ccc(OCC(=O)ONC(=N)c2ccncc2)cc1 ZINC000004192081 406721994 /nfs/dbraw/zinc/72/19/94/406721994.db2.gz NUSALDYQJFIFCS-UHFFFAOYSA-N 1 0 301.302 1.333 50 30 DDEARO COC(=O)c1ccc(C(=O)ONC(=[NH2+])c2ccc(C)n2C)cc1 ZINC000008558439 406791148 /nfs/dbraw/zinc/79/11/48/406791148.db2.gz VLEPCYANVNUTHQ-UHFFFAOYSA-N 1 0 315.329 1.597 50 30 DDEARO CCOC(=O)CCCNC(NCc1nc(C)cs1)=[NH+]C1CC1 ZINC000072271949 406877416 /nfs/dbraw/zinc/87/74/16/406877416.db2.gz WPIBAHUIRGACIQ-UHFFFAOYSA-N 1 0 324.450 1.992 50 30 DDEARO Cc1cc(C)c(C#N)c(N2CC[C@](O)(C[NH+]3CCCCC3)C2)n1 ZINC000077438738 406991347 /nfs/dbraw/zinc/99/13/47/406991347.db2.gz JWERUQQKHYBQMX-SFHVURJKSA-N 1 0 314.433 1.997 50 30 DDEARO CC(C)[C@@H]([NH3+])CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000095972634 407219335 /nfs/dbraw/zinc/21/93/35/407219335.db2.gz ZAJGHKLVYHYXHN-LBPRGKRZSA-N 1 0 301.799 1.473 50 30 DDEARO N#Cc1cccc(C[N@H+]2CCN(c3cnccn3)C[C@H](O)C2)c1 ZINC000097076335 407277987 /nfs/dbraw/zinc/27/79/87/407277987.db2.gz VDDWQLICDRBYEJ-MRXNPFEDSA-N 1 0 309.373 1.031 50 30 DDEARO COc1nc2ccn(CCC[NH+]3CCCC3)c(=O)c2cc1C#N ZINC000067771225 407283504 /nfs/dbraw/zinc/28/35/04/407283504.db2.gz GGDMFBNTTHUKNJ-UHFFFAOYSA-N 1 0 312.373 1.763 50 30 DDEARO CC[N@@H+]1CCO[C@@H](CCNC(=O)Nc2cccc(C#N)c2)C1 ZINC000067974717 407293101 /nfs/dbraw/zinc/29/31/01/407293101.db2.gz SGJFTDUEZZCZQJ-HNNXBMFYSA-N 1 0 302.378 1.791 50 30 DDEARO CC[C@@H]1CN(Cc2ccc(F)cc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906966 407366661 /nfs/dbraw/zinc/36/66/61/407366661.db2.gz WEWPCIMYFUJOKN-SUMWQHHRSA-N 1 0 305.397 1.974 50 30 DDEARO CC[C@@H]1CN(CCOc2ccc(C#N)cc2)CC[N@@H+]1C[C@H](C)O ZINC000106929176 407367622 /nfs/dbraw/zinc/36/76/22/407367622.db2.gz BJUDDYXICWJFFD-DOTOQJQBSA-N 1 0 317.433 1.714 50 30 DDEARO CC(C)[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCc2ccccc2C1 ZINC000170652251 407466343 /nfs/dbraw/zinc/46/63/43/407466343.db2.gz XAZFPBJEFXDQNW-INIZCTEOSA-N 1 0 316.449 1.576 50 30 DDEARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000168979347 408819642 /nfs/dbraw/zinc/81/96/42/408819642.db2.gz NUKKPYRHQOYEKA-NSHDSACASA-N 1 0 313.810 1.584 50 30 DDEARO CC[C@H](CC#N)NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408524257 418808952 /nfs/dbraw/zinc/80/89/52/418808952.db2.gz RMRZRRUBNHAINQ-LLVKDONJSA-N 1 0 311.363 1.650 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCc1ccc(C(=O)N(C)C)o1 ZINC000426707326 419533661 /nfs/dbraw/zinc/53/36/61/419533661.db2.gz BAVCHGBEBSNIDX-UHFFFAOYSA-N 1 0 321.406 1.510 50 30 DDEARO CC[C@@H](C#N)S(=O)(=O)N(CC[NH+](C)C)C1CCCCC1 ZINC000095439787 280065979 /nfs/dbraw/zinc/06/59/79/280065979.db2.gz VWSRCLHKBSPHQD-AWEZNQCLSA-N 1 0 301.456 1.815 50 30 DDEARO C=CCOc1ccc(CN2CCO[C@]3(C2)C[NH2+]CCOC3)cc1 ZINC000072152724 191057237 /nfs/dbraw/zinc/05/72/37/191057237.db2.gz LACIJDINAZFZPN-SFHVURJKSA-N 1 0 318.417 1.442 50 30 DDEARO CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000072276337 191098123 /nfs/dbraw/zinc/09/81/23/191098123.db2.gz QSORTSHQZKWJIH-BXUZGUMPSA-N 1 0 303.410 1.247 50 30 DDEARO Cc1cccc(C)c1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1C ZINC000004961988 181179733 /nfs/dbraw/zinc/17/97/33/181179733.db2.gz UKLKMYRQKOWEEN-QGZVFWFLSA-O 1 0 310.377 1.743 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H](C)[C@@H]1C[NH3+] ZINC000227926095 291671984 /nfs/dbraw/zinc/67/19/84/291671984.db2.gz PFWKXLGHZLKOSK-RISCZKNCSA-N 1 0 307.419 1.615 50 30 DDEARO CC[C@@H]1CN(CCOc2ccc(C#N)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000075129396 406923432 /nfs/dbraw/zinc/92/34/32/406923432.db2.gz BJUDDYXICWJFFD-NVXWUHKLSA-N 1 0 317.433 1.714 50 30 DDEARO C=CCn1cc(CN2CCC[C@@H](C[NH+]3CCN(C)CC3)C2)cn1 ZINC000215379055 407483994 /nfs/dbraw/zinc/48/39/94/407483994.db2.gz VRJOLMWTHOSMDK-KRWDZBQOSA-N 1 0 317.481 1.529 50 30 DDEARO C[C@H]1CCCN(C(=[NH2+])NCCC2CCS(=O)(=O)CC2)C1 ZINC000170591340 407446759 /nfs/dbraw/zinc/44/67/59/407446759.db2.gz ARTJWNJMRXJBDE-LBPRGKRZSA-N 1 0 301.456 1.248 50 30 DDEARO C#CC[N@@H+](C[C@@H](O)CN1CCOCC1)[C@H]1CCc2ccccc21 ZINC000245339038 275381166 /nfs/dbraw/zinc/38/11/66/275381166.db2.gz QDKKZHFMMCJDRK-HKUYNNGSSA-N 1 0 314.429 1.302 50 30 DDEARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]CC(=O)NC2(C#N)CCCC2)c1 ZINC000069778779 526265781 /nfs/dbraw/zinc/26/57/81/526265781.db2.gz JJRNUMKMIWMLFW-KGLIPLIRSA-N 1 0 303.410 1.683 50 30 DDEARO COC[C@@H](C)NC(NCCc1ccc(OC)cc1)=[NH+]CCCO ZINC000089901582 696580237 /nfs/dbraw/zinc/58/02/37/696580237.db2.gz RJCKHVNNALLEPP-CQSZACIVSA-N 1 0 323.437 1.190 50 30 DDEARO CNN=C(C)[C@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)[N+]1=O ZINC000885977625 708675073 /nfs/dbraw/zinc/67/50/73/708675073.db2.gz ZTUKHKFBPZNZES-HNNXBMFYSA-N 1 0 308.357 1.920 50 30 DDEARO C[NH+](C)[C@H]1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1 ZINC000952978555 721530974 /nfs/dbraw/zinc/53/09/74/721530974.db2.gz YQSUAHJULRVOQK-INIZCTEOSA-N 1 0 300.402 1.585 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2cnn(C)c2C)C1 ZINC000822523039 758216514 /nfs/dbraw/zinc/21/65/14/758216514.db2.gz MMOSXJGANNTQTN-OAHLLOKOSA-N 1 0 302.422 1.584 50 30 DDEARO OCC#Cc1csc(C[N@@H+]2CCC[C@@H](c3nnc[nH]3)C2)c1 ZINC000828644641 759731463 /nfs/dbraw/zinc/73/14/63/759731463.db2.gz QGSYMARHTLXYGS-CYBMUJFWSA-N 1 0 302.403 1.590 50 30 DDEARO C#CCCC1(CCC(=O)NCCN2CC[NH+](CC)CC2)N=N1 ZINC000952880195 775632494 /nfs/dbraw/zinc/63/24/94/775632494.db2.gz CWUDYBMYOMPOFU-UHFFFAOYSA-N 1 0 305.426 1.096 50 30 DDEARO CC[C@H]1CN(C(C)=O)CC[C@H]1[NH2+]Cc1cc(C#N)n(C)c1C ZINC000089948824 185270890 /nfs/dbraw/zinc/27/08/90/185270890.db2.gz ZPZXRLFUJWQHGP-WMLDXEAASA-N 1 0 302.422 1.942 50 30 DDEARO C=C(C)C[N@H+]1CC[C@H](N(Cc2nnc(C3CC3)n2C)C(C)=O)C1 ZINC000089914041 353782136 /nfs/dbraw/zinc/78/21/36/353782136.db2.gz WVCLBJICKPDBCP-HNNXBMFYSA-N 1 0 317.437 1.691 50 30 DDEARO COCC[C@]1(O)CC[N@H+](Cc2cc(C#N)n(C)c2C)C[C@H]1C ZINC000091595983 193077831 /nfs/dbraw/zinc/07/78/31/193077831.db2.gz YHNJMXDKTUSLIE-CXAGYDPISA-N 1 0 305.422 1.815 50 30 DDEARO COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019882011 182159633 /nfs/dbraw/zinc/15/96/33/182159633.db2.gz ZKFHWBXDRFBOOZ-HNNXBMFYSA-N 1 0 318.373 1.541 50 30 DDEARO CCC[NH+]1CCN(CCC(=O)Nc2ccccc2C#N)CC1 ZINC000020261155 182201241 /nfs/dbraw/zinc/20/12/41/182201241.db2.gz CCWNIHJHFYLKEH-UHFFFAOYSA-N 1 0 300.406 1.914 50 30 DDEARO N#Cc1cc(S(=O)(=O)NCC[C@@H]2CCC[NH2+]C2)ccc1F ZINC000110792459 194359585 /nfs/dbraw/zinc/35/95/85/194359585.db2.gz XNLZHBSBBAJXMI-NSHDSACASA-N 1 0 311.382 1.365 50 30 DDEARO Cn1ccc(C[N@@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)cc1=O ZINC000065475354 184352181 /nfs/dbraw/zinc/35/21/81/184352181.db2.gz INFGASZGRTUBCU-INIZCTEOSA-N 1 0 323.400 1.586 50 30 DDEARO C[NH+]=C(NCc1ccco1)NCc1ccnc(-n2cccn2)c1 ZINC000071799780 406844306 /nfs/dbraw/zinc/84/43/06/406844306.db2.gz MUVQTRFRBGJCNH-UHFFFAOYSA-N 1 0 310.361 1.726 50 30 DDEARO [NH2+]=C(NCc1cccnc1N1CCOCC1)NC1CCCC1 ZINC000075126465 406922926 /nfs/dbraw/zinc/92/29/26/406922926.db2.gz YQGQFDURYLKTEH-UHFFFAOYSA-N 1 0 303.410 1.265 50 30 DDEARO COCC[N@@H+]1CC[C@H](NC(=O)NCc2cc(C#N)ccc2F)C1 ZINC000096440582 407266695 /nfs/dbraw/zinc/26/66/95/407266695.db2.gz QHBGEAGYTJGQHB-AWEZNQCLSA-N 1 0 320.368 1.217 50 30 DDEARO C[N@@H+]1CCC[C@@H](N2CCN(c3nc4ccccn4c3C#N)CC2)C1 ZINC000096501083 407273114 /nfs/dbraw/zinc/27/31/14/407273114.db2.gz SMCPIXPVHFWVNC-OAHLLOKOSA-N 1 0 324.432 1.422 50 30 DDEARO Cc1cc[nH+]c(NCCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)c1 ZINC000067834204 407286541 /nfs/dbraw/zinc/28/65/41/407286541.db2.gz BNCLYEXDPSCIJE-UHFFFAOYSA-N 1 0 321.340 1.377 50 30 DDEARO CC(C)NC(=O)CC[N@@H+]1CC[C@H](CNc2ncccc2C#N)C1 ZINC000097200641 407286630 /nfs/dbraw/zinc/28/66/30/407286630.db2.gz GXESMOFOGSPJTI-CQSZACIVSA-N 1 0 315.421 1.602 50 30 DDEARO Oc1c(C=[NH+]N2CCOCC2)cc2c3c1CCCN3CCC2 ZINC000254382449 407463827 /nfs/dbraw/zinc/46/38/27/407463827.db2.gz WGNMCNGAXSUUGV-UHFFFAOYSA-N 1 0 301.390 1.757 50 30 DDEARO C[C@@H]1C[N@H+](CCOc2ccc(C#N)cc2)C[C@@H]1N1CCOCC1 ZINC000177273589 408568166 /nfs/dbraw/zinc/56/81/66/408568166.db2.gz NEKRUBZXDMHRFW-QAPCUYQASA-N 1 0 315.417 1.590 50 30 DDEARO C[C@H]1C[C@H]([NH3+])CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000168980723 408819627 /nfs/dbraw/zinc/81/96/27/408819627.db2.gz FKFADZGBTGFWPP-GXSJLCMTSA-N 1 0 313.810 1.712 50 30 DDEARO CC[N@@H+]1CC[C@H]2OCCN(C(=O)c3ccc(C#N)s3)[C@H]2C1 ZINC000329576439 410365465 /nfs/dbraw/zinc/36/54/65/410365465.db2.gz VSKILJHADZGSLN-QWHCGFSZSA-N 1 0 305.403 1.555 50 30 DDEARO CC[N@H+](CCN1CCCS1(=O)=O)[C@@H](C)c1ccc(C#N)cc1 ZINC000095431079 276344597 /nfs/dbraw/zinc/34/45/97/276344597.db2.gz KHNPBNZCADLUPA-AWEZNQCLSA-N 1 0 321.446 1.977 50 30 DDEARO CCN(CC)C(=[NH2+])NC[C@H](C)N1CCN(c2ccccc2)CC1 ZINC000095948329 696603561 /nfs/dbraw/zinc/60/35/61/696603561.db2.gz AHTYPOVMWVDUNS-INIZCTEOSA-N 1 0 317.481 1.854 50 30 DDEARO N#Cc1ccc(C[C@@H]2CC[C@H](C[N@@H+]3CCCOCC3)O2)nc1 ZINC000952854478 775580902 /nfs/dbraw/zinc/58/09/02/775580902.db2.gz KVSOOIVLQBPFCJ-DLBZAZTESA-N 1 0 301.390 1.766 50 30 DDEARO [NH2+]=C(NCc1ccnc(O[C@@H]2CCOC2)c1)N1CCCCCC1 ZINC000097230346 353918189 /nfs/dbraw/zinc/91/81/89/353918189.db2.gz KVEJIZUIVFMZID-OAHLLOKOSA-N 1 0 318.421 1.940 50 30 DDEARO C[NH+]1CCN(CC2N=NC(=S)N2c2cccc(C#N)c2)CC1 ZINC000022036001 182305420 /nfs/dbraw/zinc/30/54/20/182305420.db2.gz HQPMUWFLYSBSPT-UHFFFAOYSA-N 1 0 314.418 1.175 50 30 DDEARO CCC[NH+]1CCC(CNS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000058278872 184098662 /nfs/dbraw/zinc/09/86/62/184098662.db2.gz NKOYBPKFWOZKLL-UHFFFAOYSA-N 1 0 321.446 1.959 50 30 DDEARO C[C@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000063194139 184277676 /nfs/dbraw/zinc/27/76/76/184277676.db2.gz HMLXZYDZLBYESF-SWLSCSKDSA-N 1 0 307.419 1.590 50 30 DDEARO C=CCc1cc(C[NH2+][C@H](C(N)=O)[C@@H](C)O)ccc1OC(C)C ZINC000065406259 184338399 /nfs/dbraw/zinc/33/83/99/184338399.db2.gz BJITVRUGRDIEBR-WBMJQRKESA-N 1 0 306.406 1.527 50 30 DDEARO C[NH+](C)CCCN(CCCNC(=O)/C=N/O)Cc1ccccc1 ZINC000002235516 406685332 /nfs/dbraw/zinc/68/53/32/406685332.db2.gz LUNKHULIQKIEID-XMHGGMMESA-N 1 0 320.437 1.407 50 30 DDEARO C#CCNC(=O)CCNC(NCCCOC)=[NH+]C1CCCCC1 ZINC000072271909 406877674 /nfs/dbraw/zinc/87/76/74/406877674.db2.gz CQKYJGRUOBHNLQ-UHFFFAOYSA-N 1 0 322.453 1.030 50 30 DDEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1C1CCN(C(=O)OCC)CC1 ZINC000014962649 406877707 /nfs/dbraw/zinc/87/77/07/406877707.db2.gz OZGWHDGEDBUKMZ-CQSZACIVSA-N 1 0 323.437 1.764 50 30 DDEARO N#Cc1ccc(CN2CCC[N@H+](CCCn3cncn3)CC2)cc1 ZINC000032932833 406957815 /nfs/dbraw/zinc/95/78/15/406957815.db2.gz WIEARKLEBOBZMP-UHFFFAOYSA-N 1 0 324.432 1.748 50 30 DDEARO CC(C)[NH+]1CCC(O)(CNC(=O)Nc2cccc(C#N)c2)CC1 ZINC000084597478 407091214 /nfs/dbraw/zinc/09/12/14/407091214.db2.gz GVZPTIWGLAMPLP-UHFFFAOYSA-N 1 0 316.405 1.915 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C[NH3+])c(F)c1 ZINC000238026355 407873638 /nfs/dbraw/zinc/87/36/38/407873638.db2.gz CXAFHGLAIUHGMB-DGCLKSJQSA-N 1 0 311.382 1.493 50 30 DDEARO C[C@@H]1C[N@@H+](C[C@@H]2CCCN2c2ccc(C#N)nn2)C[C@H](C)O1 ZINC000160492200 408488268 /nfs/dbraw/zinc/48/82/68/408488268.db2.gz XTDACOAFDRCFFX-GUTXKFCHSA-N 1 0 301.394 1.426 50 30 DDEARO CN1CC[C@H]([N@H+](C)CCC(=O)NCc2ccc(C#N)cc2)C1 ZINC000426361301 419446334 /nfs/dbraw/zinc/44/63/34/419446334.db2.gz PSKXWNWMTGMGMN-INIZCTEOSA-N 1 0 300.406 1.200 50 30 DDEARO C=CCn1c(SCC(=O)N(C)C)nnc1C1CC[NH2+]CC1 ZINC000426589698 419514212 /nfs/dbraw/zinc/51/42/12/419514212.db2.gz BQSDCLXYXHSWTK-UHFFFAOYSA-N 1 0 309.439 1.111 50 30 DDEARO C[NH+]=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N(C)C ZINC000096406104 276843747 /nfs/dbraw/zinc/84/37/47/276843747.db2.gz WVJFDVMCPNTHGC-OAHLLOKOSA-N 1 0 308.401 1.336 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)C(C)(C)C)CC1 ZINC000091620634 484014974 /nfs/dbraw/zinc/01/49/74/484014974.db2.gz HSUGPGVZQRDVBC-LSDHHAIUSA-N 1 0 308.470 1.703 50 30 DDEARO C=CCN(Cc1cccc(OCC)c1)C(=O)C[C@H]1C[NH2+]CCO1 ZINC000055283174 518784022 /nfs/dbraw/zinc/78/40/22/518784022.db2.gz DIJWHFGQKBUSTA-KRWDZBQOSA-N 1 0 318.417 1.978 50 30 DDEARO COCCOc1ccc(CNC(=[NH2+])NCc2ccco2)cn1 ZINC000058411579 524044191 /nfs/dbraw/zinc/04/41/91/524044191.db2.gz VXOOJNJVLCXMGZ-UHFFFAOYSA-N 1 0 304.350 1.304 50 30 DDEARO Cc1nc[nH]c1C[N@@H+]1CC[C@@H](CNC(=O)c2ccccc2C#N)C1 ZINC000067895164 696365025 /nfs/dbraw/zinc/36/50/25/696365025.db2.gz DPKGGDHOWCOJGJ-AWEZNQCLSA-N 1 0 323.400 1.842 50 30 DDEARO CCOCCC[NH+]=C(NCCOC)NCc1cccnc1OC ZINC000078751784 696455217 /nfs/dbraw/zinc/45/52/17/696455217.db2.gz DZQAHUBFDCINND-UHFFFAOYSA-N 1 0 324.425 1.198 50 30 DDEARO C=CCn1cc(C[NH+]2CCC3(CC2)OCCC[C@H]3O)c(C)n1 ZINC000095367603 696602873 /nfs/dbraw/zinc/60/28/73/696602873.db2.gz NRXLNHJNNHOVNZ-MRXNPFEDSA-N 1 0 305.422 1.883 50 30 DDEARO CCOCCC[NH+]=C(NCC[C@H](C)OC)NCc1ccccn1 ZINC000075127741 353349726 /nfs/dbraw/zinc/34/97/26/353349726.db2.gz PHCAFFVQZCXOOV-HNNXBMFYSA-N 1 0 322.453 1.968 50 30 DDEARO Cc1c(C[NH2+][C@@H]2CCN(C(=O)C3CC3)C[C@H]2C)cc(C#N)n1C ZINC000076057882 353394737 /nfs/dbraw/zinc/39/47/37/353394737.db2.gz QJAPLASJNZDTHI-SJKOYZFVSA-N 1 0 314.433 1.942 50 30 DDEARO CCCc1nnc(NC(=O)C(=O)NCC[NH+](CC)CC)s1 ZINC000019894060 182161870 /nfs/dbraw/zinc/16/18/70/182161870.db2.gz FNWCCJCZNDEQMH-UHFFFAOYSA-N 1 0 313.427 1.537 50 30 DDEARO CCS(=O)(=O)N1CCC([NH2+]Cc2cc(C#N)n(C)c2C)CC1 ZINC000044934026 183460319 /nfs/dbraw/zinc/46/03/19/183460319.db2.gz XDIKGBDPHDKZPC-UHFFFAOYSA-N 1 0 324.450 1.109 50 30 DDEARO Cc1cc(CNC(=[NH2+])N2CCN(C(=O)OC(C)(C)C)CC2)no1 ZINC000225546982 256596052 /nfs/dbraw/zinc/59/60/52/256596052.db2.gz QHIWYBAZGUENES-UHFFFAOYSA-N 1 0 323.397 1.350 50 30 DDEARO COc1cc2c(cc1NC(=O)C[N+]1(C)CCOCC1)O[C@H](C)C2 ZINC000001752001 406677769 /nfs/dbraw/zinc/67/77/69/406677769.db2.gz DAQXPURFULEAOM-GFCCVEGCSA-O 1 0 321.397 1.434 50 30 DDEARO C=C(C)C[NH2+]C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012195153 406839208 /nfs/dbraw/zinc/83/92/08/406839208.db2.gz KYWMJZIBSHIBJJ-KRWDZBQOSA-N 1 0 324.371 1.984 50 30 DDEARO CCCC[NH+]=C(NCCS(C)(=O)=O)NC1CCCCC1 ZINC000072271893 406877856 /nfs/dbraw/zinc/87/78/56/406877856.db2.gz KLMNCSYUHNAKQU-UHFFFAOYSA-N 1 0 303.472 1.699 50 30 DDEARO CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CC[NH2+]CC3)c2CO1 ZINC000019313084 406885542 /nfs/dbraw/zinc/88/55/42/406885542.db2.gz JBYVXYRYVCLESX-UHFFFAOYSA-N 1 0 304.419 1.503 50 30 DDEARO COC1CC[NH+](CCNC(=O)NCc2cccc(C#N)c2)CC1 ZINC000089409622 407133677 /nfs/dbraw/zinc/13/36/77/407133677.db2.gz VZMVIJPVABYLJA-UHFFFAOYSA-N 1 0 316.405 1.468 50 30 DDEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CC[NH+](CC2CC2)CC1 ZINC000055668597 407205662 /nfs/dbraw/zinc/20/56/62/407205662.db2.gz XFSJUQBXQGWDTB-CQSZACIVSA-N 1 0 313.401 1.880 50 30 DDEARO CNC(N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1)=[NH+]C ZINC000097227445 407288334 /nfs/dbraw/zinc/28/83/34/407288334.db2.gz FCDMGWBTFOAMBE-JTQLQIEISA-N 1 0 316.327 1.959 50 30 DDEARO C#CCOc1cc(CNC(=O)[C@@]2(C)CCC[NH2+]2)ccc1OC ZINC000170593115 407444964 /nfs/dbraw/zinc/44/49/64/407444964.db2.gz ZEUMDKOSOQXCBY-QGZVFWFLSA-N 1 0 302.374 1.466 50 30 DDEARO C[C@H]([NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@H]1C)c1ccc(C#N)cc1 ZINC000252677079 408807970 /nfs/dbraw/zinc/80/79/70/408807970.db2.gz YBKNYUMIVUXZMD-DVOMOZLQSA-N 1 0 321.446 1.879 50 30 DDEARO CC[N@H+](CC(=O)NC(=O)NC1CC1)[C@H](C)c1ccc(C#N)cc1 ZINC000058174101 279052774 /nfs/dbraw/zinc/05/27/74/279052774.db2.gz VVUZOIZCGZMBMF-GFCCVEGCSA-N 1 0 314.389 1.929 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C(C)C)C2CCC2)CC1 ZINC000091622551 519788694 /nfs/dbraw/zinc/78/86/94/519788694.db2.gz ZKZHAWCPZMEWIT-QGZVFWFLSA-N 1 0 320.481 1.942 50 30 DDEARO COCCC[NH+]=C(NCc1ccnn1C)NCc1ccccc1 ZINC000069708841 523268334 /nfs/dbraw/zinc/26/83/34/523268334.db2.gz TXGIQONWFFPDIB-UHFFFAOYSA-N 1 0 315.421 1.692 50 30 DDEARO C=CCN1C[C@@H](C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)CC1=O ZINC000820474880 758104727 /nfs/dbraw/zinc/10/47/27/758104727.db2.gz UCDURTOHSGPNMR-LBPRGKRZSA-N 1 0 307.438 1.446 50 30 DDEARO C=CC[N@H+]1CCCN(C(=O)CCc2c(C)nn(C)c2C)CC1 ZINC000072252630 191087708 /nfs/dbraw/zinc/08/77/08/191087708.db2.gz SPRJYCKWFAPFHX-UHFFFAOYSA-N 1 0 304.438 1.690 50 30 DDEARO CCCC/[NH+]=C(/NCCOC)NCc1cn2ccsc2n1 ZINC000075583086 353369581 /nfs/dbraw/zinc/36/95/81/353369581.db2.gz WZFXUAKNDSSUBL-UHFFFAOYSA-N 1 0 309.439 1.878 50 30 DDEARO C=CC[N@H+]1CC[C@H](CNC(=O)N(C)CCn2ccnc2C)C1 ZINC000584890045 354792132 /nfs/dbraw/zinc/79/21/32/354792132.db2.gz MZETYUUYWBIVLN-OAHLLOKOSA-N 1 0 305.426 1.341 50 30 DDEARO C[C@H]1C[NH+](CCCNC(=O)c2ccc(C#N)cc2)C[C@H](C)O1 ZINC000012974535 181816598 /nfs/dbraw/zinc/81/65/98/181816598.db2.gz JEJIIIDEIANBDQ-KBPBESRZSA-N 1 0 301.390 1.787 50 30 DDEARO Cc1c(C[NH2+]C2CCN(C(=O)C3CC3)CC2)cc(C#N)n1C ZINC000058007725 184066790 /nfs/dbraw/zinc/06/67/90/184066790.db2.gz NTJVXYGMZTUOMF-UHFFFAOYSA-N 1 0 300.406 1.696 50 30 DDEARO N#Cc1cccc(C[NH2+]C[C@]2(N3CCOCC3)CCSC2)c1 ZINC000071825252 184855820 /nfs/dbraw/zinc/85/58/20/184855820.db2.gz KHMXFKZETJLFQD-QGZVFWFLSA-N 1 0 317.458 1.856 50 30 DDEARO C[C@@H](Cn1cccn1)[NH2+]C[C@@H](O)COc1ccc(C#N)cc1 ZINC000069777888 406771236 /nfs/dbraw/zinc/77/12/36/406771236.db2.gz KJLFKLMNYPFPHI-DZGCQCFKSA-N 1 0 300.362 1.173 50 30 DDEARO CCS(=O)(=O)CCNC(NC1CC1)=[NH+]CC1CCCCC1 ZINC000072283367 406878293 /nfs/dbraw/zinc/87/82/93/406878293.db2.gz DGUSTAFFQPLJEE-UHFFFAOYSA-N 1 0 315.483 1.699 50 30 DDEARO C[NH+]=C(NCCCc1ccccc1)NCCCn1cncn1 ZINC000072283453 406878571 /nfs/dbraw/zinc/87/85/71/406878571.db2.gz WGOQPAYANGHRRQ-UHFFFAOYSA-N 1 0 300.410 1.466 50 30 DDEARO Cn1nc2c(cc1=O)C[N@@H+](CCOc1cccc(C#N)c1)CC2 ZINC000076064830 406952787 /nfs/dbraw/zinc/95/27/87/406952787.db2.gz JZLKQOUOEVFERX-UHFFFAOYSA-N 1 0 310.357 1.089 50 30 DDEARO CN(C)C(=O)CNC(=[NH+]C1CCCC1)N1CC[C@H](C2CC2)C1 ZINC000195563385 407468490 /nfs/dbraw/zinc/46/84/90/407468490.db2.gz MRJJKAWTQSEGPF-AWEZNQCLSA-N 1 0 306.454 1.695 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H]([C@H](C)[NH3+])C1 ZINC000226943122 407626536 /nfs/dbraw/zinc/62/65/36/407626536.db2.gz TXYIXURMRFUECX-JSGCOSHPSA-N 1 0 307.419 1.615 50 30 DDEARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000084736364 484000790 /nfs/dbraw/zinc/00/07/90/484000790.db2.gz ORZPQVANFSDRSL-CVEARBPZSA-N 1 0 321.446 1.708 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1cccc(C)c1 ZINC000036100540 518307664 /nfs/dbraw/zinc/30/76/64/518307664.db2.gz OVZCILYIUORAFN-GOSISDBHSA-N 1 0 305.418 1.844 50 30 DDEARO C=C[C@H](C)ONC(=O)N1CC2(CCCC2)OC[C@@H]1C[NH+](C)C ZINC000864097512 706066346 /nfs/dbraw/zinc/06/63/46/706066346.db2.gz XWUVNYTXXAYDAL-KBPBESRZSA-N 1 0 311.426 1.777 50 30 DDEARO CN(CC[NH+](C)C)C[C@H]1CC[C@@H](Cc2cc(C#N)ccn2)O1 ZINC000952853477 775580601 /nfs/dbraw/zinc/58/06/01/775580601.db2.gz WZFUYPYRIJMKJL-DLBZAZTESA-N 1 0 302.422 1.537 50 30 DDEARO C=CCCS(=O)(=O)N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000095420579 185359983 /nfs/dbraw/zinc/35/99/83/185359983.db2.gz IOBYRTNTACLDGV-UHFFFAOYSA-N 1 0 316.467 1.327 50 30 DDEARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000076058622 353395769 /nfs/dbraw/zinc/39/57/69/353395769.db2.gz LFQGHGLJGNLDIP-SWLSCSKDSA-N 1 0 307.419 1.318 50 30 DDEARO C=CCNC(=O)CN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000039935986 183023098 /nfs/dbraw/zinc/02/30/98/183023098.db2.gz IRGQESCSXGDFMR-UHFFFAOYSA-N 1 0 312.417 1.368 50 30 DDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1CCC[N@H+]1C ZINC000071830040 406848635 /nfs/dbraw/zinc/84/86/35/406848635.db2.gz VILJZROQTAOBSO-CYBMUJFWSA-N 1 0 316.405 1.006 50 30 DDEARO C[C@@H]1C[NH+](CCCNC(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000012974529 406855395 /nfs/dbraw/zinc/85/53/95/406855395.db2.gz JEJIIIDEIANBDQ-ZIAGYGMSSA-N 1 0 301.390 1.787 50 30 DDEARO [NH2+]=C(NCCCCc1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000097227339 407288601 /nfs/dbraw/zinc/28/86/01/407288601.db2.gz BYSPEOYQGWAJSC-UHFFFAOYSA-N 1 0 306.366 1.564 50 30 DDEARO CCOC(CN(CC)CC(=O)N(CCC#N)CCC#N)OCC ZINC000328597467 418605849 /nfs/dbraw/zinc/60/58/49/418605849.db2.gz HOZCPVJVVHUZLE-UHFFFAOYSA-N 1 0 324.425 1.363 50 30 DDEARO C[C@](C#N)(NC(=O)C[NH2+][C@](C)(CO)C1CCCCC1)C1CC1 ZINC000077656927 337370903 /nfs/dbraw/zinc/37/09/03/337370903.db2.gz ZWJKMXJNEJDHDD-IAGOWNOFSA-N 1 0 307.438 1.716 50 30 DDEARO C[C@H]([C@H](C)[NH2+]CC(=O)Nc1sccc1C#N)n1cccn1 ZINC000084139632 483991064 /nfs/dbraw/zinc/99/10/64/483991064.db2.gz RUYHEVSRHOCXAQ-WDEREUQCSA-N 1 0 303.391 1.994 50 30 DDEARO CCOc1ccc(CCNC(NCCOC)=[NH+]C)cc1OCC ZINC000078751809 696455294 /nfs/dbraw/zinc/45/52/94/696455294.db2.gz MSUYUQGDJYEQMF-UHFFFAOYSA-N 1 0 323.437 1.838 50 30 DDEARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000072282396 191103302 /nfs/dbraw/zinc/10/33/02/191103302.db2.gz NLHJDHKQKKXWFP-XJKSGUPXSA-N 1 0 319.430 1.557 50 30 DDEARO Cn1cc(CN2CCC([N@@H+]3CCC[C@@H](O)C3)CC2)cc1C#N ZINC000072428487 191160803 /nfs/dbraw/zinc/16/08/03/191160803.db2.gz KBZVABNODVUCQU-QGZVFWFLSA-N 1 0 302.422 1.318 50 30 DDEARO C[NH+]=C(NCc1c(C)noc1C)N1CCN(CC(C)C)CC1 ZINC000073944682 353279996 /nfs/dbraw/zinc/27/99/96/353279996.db2.gz AJZHQBSDUXCCDW-UHFFFAOYSA-N 1 0 307.442 1.640 50 30 DDEARO C[C@H](O)C[NH+]=C(NCCc1ccccn1)NCc1ccccc1 ZINC000075583168 353369697 /nfs/dbraw/zinc/36/96/97/353369697.db2.gz GMMZFGGMWSJGJY-HNNXBMFYSA-N 1 0 312.417 1.740 50 30 DDEARO CC1CCN(C(=[NH2+])NC[C@H]2CCCN(c3ncccn3)C2)CC1 ZINC000093882634 353906765 /nfs/dbraw/zinc/90/67/65/353906765.db2.gz FMPKEUISGVCPCB-OAHLLOKOSA-N 1 0 316.453 1.740 50 30 DDEARO C[C@@H]1C[N@H+](Cc2cc(C#N)n(C)c2)CC[C@@]1(O)C1CCOCC1 ZINC000091914920 193125952 /nfs/dbraw/zinc/12/59/52/193125952.db2.gz MBTSTNZPVTYJKN-KDOFPFPSSA-N 1 0 317.433 1.896 50 30 DDEARO C#CC[N@H+](C)CCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000065566002 184367070 /nfs/dbraw/zinc/36/70/70/184367070.db2.gz KZLLYPIYXVKGGU-UHFFFAOYSA-N 1 0 320.301 1.088 50 30 DDEARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000069899652 406788723 /nfs/dbraw/zinc/78/87/23/406788723.db2.gz MYSBPZNGBYIKTA-INIZCTEOSA-N 1 0 315.417 1.723 50 30 DDEARO C[NH+](C)C[C@H]1CN(CCCOc2ccc(C#N)cc2)CCO1 ZINC000071878830 406860240 /nfs/dbraw/zinc/86/02/40/406860240.db2.gz YBCSRNQGVWHIIY-KRWDZBQOSA-N 1 0 303.406 1.590 50 30 DDEARO CN(C)c1ncccc1CNC(NC[C@H]1CCCO1)=[NH+]C1CC1 ZINC000072723066 406884987 /nfs/dbraw/zinc/88/49/87/406884987.db2.gz GRUUUALCGFAADL-OAHLLOKOSA-N 1 0 317.437 1.524 50 30 DDEARO C[NH+]=C(NCC(C)C)NC[C@H](O)c1cc(OC)ccc1OC ZINC000073267889 406888797 /nfs/dbraw/zinc/88/87/97/406888797.db2.gz LZNSEBLFOSNWRH-AWEZNQCLSA-N 1 0 309.410 1.558 50 30 DDEARO N#Cc1cccc(OCC[NH2+]C[C@@H]2CCCN2c2cccnn2)c1 ZINC000075128942 406923405 /nfs/dbraw/zinc/92/34/05/406923405.db2.gz CDGSZBYQMNEBER-INIZCTEOSA-N 1 0 323.400 1.986 50 30 DDEARO N#Cc1ccc(NC(=O)NCC2CC[NH+](CCO)CC2)cc1 ZINC000078806256 407046682 /nfs/dbraw/zinc/04/66/82/407046682.db2.gz NFGSNEGCSAZRPA-UHFFFAOYSA-N 1 0 302.378 1.384 50 30 DDEARO O=C1CC2(CN1)CC[NH+](Cc1ccc(C#CCCO)cc1)CC2 ZINC000077538664 406995583 /nfs/dbraw/zinc/99/55/83/406995583.db2.gz ZMIBAONTCATKDL-UHFFFAOYSA-N 1 0 312.413 1.523 50 30 DDEARO C=CCn1cc(C[N@@H+]2CCC[C@H](C(=O)NCCCO)C2)c(C)n1 ZINC000055061181 407193728 /nfs/dbraw/zinc/19/37/28/407193728.db2.gz PDXCSCQPAJYOAX-HNNXBMFYSA-N 1 0 320.437 1.088 50 30 DDEARO C#CC[N@@H+](C[C@@H](O)CN1CCOCC1)[C@@H]1CCc2ccccc21 ZINC000096447039 407267358 /nfs/dbraw/zinc/26/73/58/407267358.db2.gz QDKKZHFMMCJDRK-PKOBYXMFSA-N 1 0 314.429 1.302 50 30 DDEARO CC[C@H]1CN(Cc2ccc(C#N)cc2F)CC[N@@H+]1C[C@H](C)O ZINC000106906761 407366042 /nfs/dbraw/zinc/36/60/42/407366042.db2.gz JZOFKHMZNPCTKI-BBRMVZONSA-N 1 0 305.397 1.974 50 30 DDEARO C=CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(C#N)cc1 ZINC000127510956 407439541 /nfs/dbraw/zinc/43/95/41/407439541.db2.gz AEOHNCHTMYWSMN-NWDGAFQWSA-N 1 0 300.362 1.609 50 30 DDEARO C=CCN(Cc1cccs1)C(=O)C[N@H+]1CC[C@H](C(N)=O)C1 ZINC000048041794 418464507 /nfs/dbraw/zinc/46/45/07/418464507.db2.gz MZPOKDKZWKPUIV-LBPRGKRZSA-N 1 0 307.419 1.070 50 30 DDEARO C=CCn1c(C[NH2+]C)nnc1S[C@H](C)C(=O)NC1CCCC1 ZINC000426547652 419505516 /nfs/dbraw/zinc/50/55/16/419505516.db2.gz RREOTKCMWHSZRF-LLVKDONJSA-N 1 0 323.466 1.723 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cc(C)ccc1C ZINC000036097372 518301331 /nfs/dbraw/zinc/30/13/31/518301331.db2.gz RJPLEQUBNYMNPK-SFHVURJKSA-N 1 0 305.418 1.763 50 30 DDEARO C[C@H](NC(NCc1ccccc1CO)=[NH+]C1CC1)[C@H]1CCCO1 ZINC000075583241 696421960 /nfs/dbraw/zinc/42/19/60/696421960.db2.gz CKRXOOVURFOKPI-SUMWQHHRSA-N 1 0 317.433 1.944 50 30 DDEARO [NH2+]=C(NCCCN1C(=O)COc2ccccc21)NCC1CCC1 ZINC000097012242 696604606 /nfs/dbraw/zinc/60/46/06/696604606.db2.gz GTJSOQJOFSVFOK-UHFFFAOYSA-N 1 0 316.405 1.507 50 30 DDEARO C#CCCC1(CCC(=O)N2CC[C@@H](N3CC[NH+](C)CC3)C2)N=N1 ZINC000952880941 775633691 /nfs/dbraw/zinc/63/36/91/775633691.db2.gz IWNOIMRMIUHIIO-OAHLLOKOSA-N 1 0 317.437 1.190 50 30 DDEARO C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000072300550 353197127 /nfs/dbraw/zinc/19/71/27/353197127.db2.gz NNMKPNOIKJIZSD-DOMZBBRYSA-N 1 0 307.419 1.318 50 30 DDEARO CCOCCCNC(NC[C@H]1CCCO1)=[NH+]CCCCOC ZINC000075138377 353350368 /nfs/dbraw/zinc/35/03/68/353350368.db2.gz VCNUERCILUBVIN-OAHLLOKOSA-N 1 0 315.458 1.554 50 30 DDEARO CN(C[C@@H]1CC[N@H+](C)C1)C(=O)C(=O)Nc1ccc(CC#N)cc1 ZINC000225489568 354317604 /nfs/dbraw/zinc/31/76/04/354317604.db2.gz GJLQVQDCDANVEK-CQSZACIVSA-N 1 0 314.389 1.101 50 30 DDEARO COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019882013 182160035 /nfs/dbraw/zinc/16/00/35/182160035.db2.gz ZKFHWBXDRFBOOZ-OAHLLOKOSA-N 1 0 318.373 1.541 50 30 DDEARO CC[NH+]=C(NCCC(=O)N(C)C)NCc1sc(C)nc1C ZINC000095965075 221481271 /nfs/dbraw/zinc/48/12/71/221481271.db2.gz YFVWMTWLLSBRSL-UHFFFAOYSA-N 1 0 311.455 1.293 50 30 DDEARO CN(CC(=O)NCCC1CC[NH+](C)CC1)c1ccc(C#N)cn1 ZINC000069455878 406715189 /nfs/dbraw/zinc/71/51/89/406715189.db2.gz LVUWDFVQEHSFLQ-UHFFFAOYSA-N 1 0 315.421 1.238 50 30 DDEARO N#Cc1cccnc1N1CCC[N@H+](CCCn2cncn2)CC1 ZINC000071824888 406848025 /nfs/dbraw/zinc/84/80/25/406848025.db2.gz KJCJUBKVJDJSTR-UHFFFAOYSA-N 1 0 311.393 1.147 50 30 DDEARO C[C@@H](O)C[N@@H+]1CCN(Cc2cn3ccccc3c2C#N)C[C@@H]1C ZINC000071877530 406859171 /nfs/dbraw/zinc/85/91/71/406859171.db2.gz BLAPBLSRFUDYNE-LSDHHAIUSA-N 1 0 312.417 1.698 50 30 DDEARO C=CC[NH2+]C[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000015065532 406878198 /nfs/dbraw/zinc/87/81/98/406878198.db2.gz YKNFTOCVPBCIRD-INIZCTEOSA-N 1 0 310.344 1.594 50 30 DDEARO O=S(=O)(NCC#CC[NH+]1CCCC1)c1cc(F)cc(F)c1 ZINC000075164730 406926373 /nfs/dbraw/zinc/92/63/73/406926373.db2.gz VMGLEXABCNZQIA-UHFFFAOYSA-N 1 0 314.357 1.342 50 30 DDEARO N#Cc1cccc(OCC[NH+]2CCC(N3CCNC3=O)CC2)c1 ZINC000052217743 407149355 /nfs/dbraw/zinc/14/93/55/407149355.db2.gz GCCRIRCPFDUEKC-UHFFFAOYSA-N 1 0 314.389 1.427 50 30 DDEARO CN(C)C(=[NH+]Cc1cccc(NC(=O)[C@H]2CCCO2)c1)N(C)C ZINC000095948350 407216260 /nfs/dbraw/zinc/21/62/60/407216260.db2.gz FOAMLUHUKMGVEG-OAHLLOKOSA-N 1 0 318.421 1.783 50 30 DDEARO C[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C[NH+]1CCOCC1 ZINC000097144910 407283229 /nfs/dbraw/zinc/28/32/29/407283229.db2.gz XEONTMCVMRXXNV-LBPRGKRZSA-N 1 0 304.350 1.847 50 30 DDEARO N#Cc1ccc([C@H](C(N)=O)N2CC[C@]3(O)CCCC[C@@H]3C2)cc1 ZINC000140412628 408177618 /nfs/dbraw/zinc/17/76/18/408177618.db2.gz BKUBXNGSBRBEFP-JFIYKMOQSA-N 1 0 313.401 1.712 50 30 DDEARO C[N@@H+]1C[C@@H]2CN(S(=O)(=O)Cc3cc(C#N)ccc3F)C[C@@H]2C1 ZINC000408359503 164306607 /nfs/dbraw/zinc/30/66/07/164306607.db2.gz NMESMJBFFOSTOL-OKILXGFUSA-N 1 0 323.393 1.021 50 30 DDEARO CCNC(NCc1ccc(N2CCO[C@@H](C)C2)nc1)=[NH+]CC ZINC000195529783 222204917 /nfs/dbraw/zinc/20/49/17/222204917.db2.gz SFDZGLDDHFDNME-ZDUSSCGKSA-N 1 0 305.426 1.382 50 30 DDEARO CN(C)C(=[NH2+])NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000252494296 222245232 /nfs/dbraw/zinc/24/52/32/222245232.db2.gz NRINUWBMECEETQ-UHFFFAOYSA-N 1 0 311.451 1.634 50 30 DDEARO Cc1csc(CNC(NC[C@@H](O)C(F)(F)F)=[NH+]C2CC2)n1 ZINC000075583542 353369579 /nfs/dbraw/zinc/36/95/79/353369579.db2.gz NNKFVMLUXCGTIV-SECBINFHSA-N 1 0 322.356 1.572 50 30 DDEARO C[NH+]=C(NCc1ccccc1NS(C)(=O)=O)NCC(C)C ZINC000075611878 353372091 /nfs/dbraw/zinc/37/20/91/353372091.db2.gz BUDAFKRFMBWIQY-UHFFFAOYSA-N 1 0 312.439 1.379 50 30 DDEARO CN(C[C@H]1CC[N@H+](C)C1)C(=O)C(=O)Nc1ccc(CC#N)cc1 ZINC000225489600 354317757 /nfs/dbraw/zinc/31/77/57/354317757.db2.gz GJLQVQDCDANVEK-AWEZNQCLSA-N 1 0 314.389 1.101 50 30 DDEARO [NH2+]=C(Cc1ccc(-c2csnn2)cc1)NOC(=O)C1CC1 ZINC000004389559 181105728 /nfs/dbraw/zinc/10/57/28/181105728.db2.gz RBPYDCOEHUEUKI-UHFFFAOYSA-N 1 0 302.359 1.973 50 30 DDEARO Cn1c(NN=C(c2ccccc2)C2CC2)c([N+]#N)c(=O)n(C)c1=O ZINC000004812172 181155274 /nfs/dbraw/zinc/15/52/74/181155274.db2.gz ALIFADAZEXSZNG-LUPFXAGCSA-N 1 0 324.344 1.394 50 30 DDEARO COc1cc(C#N)ccc1OCC(=O)N1C[C@H](C)[C@H]([NH+](C)C)C1 ZINC000076056078 191563082 /nfs/dbraw/zinc/56/30/82/191563082.db2.gz FTFFEVSHLPDAHG-GXTWGEPZSA-N 1 0 317.389 1.354 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1 ZINC000019790301 182149166 /nfs/dbraw/zinc/14/91/66/182149166.db2.gz MBVCCQXSDOVWQV-CQSZACIVSA-N 1 0 306.337 1.672 50 30 DDEARO C[C@H](O)C[N@@H+]1CCN(CCOc2cccc(C#N)c2)C[C@@H]1C ZINC000229375127 257260165 /nfs/dbraw/zinc/26/01/65/257260165.db2.gz XDRGMPHTRPASAJ-GJZGRUSLSA-N 1 0 303.406 1.324 50 30 DDEARO C[C@H]([C@H](C)[NH2+]C[C@H](O)COc1ccc(C#N)cc1)n1cccn1 ZINC000069966539 406796720 /nfs/dbraw/zinc/79/67/20/406796720.db2.gz HLMJRHHCGBOFDG-LZWOXQAQSA-N 1 0 314.389 1.734 50 30 DDEARO C=CCn1cc(CN(CCOC)C2CC[NH+](C)CC2)c(C)n1 ZINC000055153095 407196260 /nfs/dbraw/zinc/19/62/60/407196260.db2.gz GZFZYNBKLSAPNM-UHFFFAOYSA-N 1 0 306.454 1.920 50 30 DDEARO C[C@H](Cn1ccnc1)[NH2+]C1CCN(c2ncccc2C#N)CC1 ZINC000067713183 407281438 /nfs/dbraw/zinc/28/14/38/407281438.db2.gz UOJDGQKEPSMMOI-CQSZACIVSA-N 1 0 310.405 1.797 50 30 DDEARO C=CCn1cc(CN2CCC[C@H](C[NH+]3CCN(C)CC3)C2)cn1 ZINC000215379106 407482668 /nfs/dbraw/zinc/48/26/68/407482668.db2.gz VRJOLMWTHOSMDK-QGZVFWFLSA-N 1 0 317.481 1.529 50 30 DDEARO C[NH+](C)Cc1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nc1 ZINC000253431493 407448306 /nfs/dbraw/zinc/44/83/06/407448306.db2.gz HHOSSLLTCMQKPH-UHFFFAOYSA-N 1 0 322.416 1.736 50 30 DDEARO Cc1nc(C#N)c(C(=O)NC[C@H](C)[NH+]2C[C@H](C)C[C@@H](C)C2)o1 ZINC000227156269 407629177 /nfs/dbraw/zinc/62/91/77/407629177.db2.gz BIFJYWVOWFRIMY-UTUOFQBUSA-N 1 0 304.394 1.951 50 30 DDEARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000168979440 408819600 /nfs/dbraw/zinc/81/96/00/408819600.db2.gz NUKKPYRHQOYEKA-LLVKDONJSA-N 1 0 313.810 1.584 50 30 DDEARO CC[N@@H+]1CCCN(C[C@H](O)COc2ccccc2C#N)CC1 ZINC000307900462 409780445 /nfs/dbraw/zinc/78/04/45/409780445.db2.gz RZHRWHALVVMMAU-INIZCTEOSA-N 1 0 303.406 1.326 50 30 DDEARO C=CC[N@@H+](C[C@H](O)COC)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983942 418497375 /nfs/dbraw/zinc/49/73/75/418497375.db2.gz VUOUPEAHEUICLI-JKSUJKDBSA-N 1 0 304.390 1.675 50 30 DDEARO CN1CC[C@@H]([N@H+](C)CCC(=O)NCc2ccc(C#N)cc2)C1 ZINC000426361302 419445286 /nfs/dbraw/zinc/44/52/86/419445286.db2.gz PSKXWNWMTGMGMN-MRXNPFEDSA-N 1 0 300.406 1.200 50 30 DDEARO C=CCn1c(S[C@@H](C)C(=O)NC)nnc1C1CC[NH2+]CC1 ZINC000426661925 419528543 /nfs/dbraw/zinc/52/85/43/419528543.db2.gz BRHXJRITEXDGEJ-JTQLQIEISA-N 1 0 309.439 1.158 50 30 DDEARO N#Cc1cccc(C[N@H+]2CCN(c3cnccn3)C[C@@H](O)C2)c1 ZINC000216907535 484142042 /nfs/dbraw/zinc/14/20/42/484142042.db2.gz VDDWQLICDRBYEJ-INIZCTEOSA-N 1 0 309.373 1.031 50 30 DDEARO CC(C)c1ccc(C#N)c(N2CC[NH+](CCC(N)=O)CC2)n1 ZINC000670457968 484842694 /nfs/dbraw/zinc/84/26/94/484842694.db2.gz PHPOGFSYFRWIBR-UHFFFAOYSA-N 1 0 301.394 1.074 50 30 DDEARO CNC(=O)C[C@@H]1CC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000670461287 484844345 /nfs/dbraw/zinc/84/43/45/484844345.db2.gz KLMYXCMTDDFUCX-ZDUSSCGKSA-N 1 0 320.458 1.829 50 30 DDEARO COCC[N@@H+]1CC[C@H](CN(C)Cc2cc(C#N)n(C)c2C)C1 ZINC000952976299 721530465 /nfs/dbraw/zinc/53/04/65/721530465.db2.gz JZYPSLAIHGHARB-OAHLLOKOSA-N 1 0 304.438 1.605 50 30 DDEARO CC[NH+]=C(NCc1cc(CC)no1)N1CCN(C2CC2)C(=O)C1 ZINC000097013793 185397230 /nfs/dbraw/zinc/39/72/30/185397230.db2.gz WZAOGXGFORBOHT-UHFFFAOYSA-N 1 0 319.409 1.009 50 30 DDEARO C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000072300551 353197280 /nfs/dbraw/zinc/19/72/80/353197280.db2.gz NNMKPNOIKJIZSD-WFASDCNBSA-N 1 0 307.419 1.318 50 30 DDEARO N#Cc1ccc(C[NH+]2CCC3(CC2)[C@H](O)C[C@@H]3OCCO)cc1 ZINC000091551875 193073010 /nfs/dbraw/zinc/07/30/10/193073010.db2.gz WIIYHSXXTFBGGD-SJORKVTESA-N 1 0 316.401 1.283 50 30 DDEARO CC[NH+]1CCN(CCNc2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000031784501 182623221 /nfs/dbraw/zinc/62/32/21/182623221.db2.gz XUJPOUPXWMCCSE-UHFFFAOYSA-N 1 0 303.366 1.516 50 30 DDEARO C[C@H](CNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[NH+](C)C ZINC000066240396 184398448 /nfs/dbraw/zinc/39/84/48/184398448.db2.gz YGQIIFCIALURSO-LLVKDONJSA-N 1 0 312.377 1.006 50 30 DDEARO N#Cc1c2c(sc1NC(=O)NC[C@@H]1CCCO1)C[NH2+]CC2 ZINC000069325072 406695519 /nfs/dbraw/zinc/69/55/19/406695519.db2.gz AWEFCMLECUZVCY-VIFPVBQESA-N 1 0 306.391 1.566 50 30 DDEARO COCC[N@@H+]1CCN(CCOc2ccc(C#N)cc2)C[C@H]1C ZINC000069976709 406798468 /nfs/dbraw/zinc/79/84/68/406798468.db2.gz CUEZQHRRLWEUIO-OAHLLOKOSA-N 1 0 303.406 1.590 50 30 DDEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012421422 406844938 /nfs/dbraw/zinc/84/49/38/406844938.db2.gz CLJJTCLXWKTXFW-OALUTQOASA-N 1 0 316.445 1.988 50 30 DDEARO C[C@H]1C[C@@H](N(C)CC(=O)N(CCC#N)CCC#N)CC[N@@H+]1C ZINC000076040368 406950885 /nfs/dbraw/zinc/95/08/85/406950885.db2.gz QZENHWNAURTVAA-GJZGRUSLSA-N 1 0 305.426 1.057 50 30 DDEARO C[NH+]1CCN(CC/C(=N\O)c2ccc3c(c2)OCCO3)CC1 ZINC000041195316 407006882 /nfs/dbraw/zinc/00/68/82/407006882.db2.gz QGHFSMKVLGJQHV-SAPNQHFASA-N 1 0 305.378 1.274 50 30 DDEARO N#Cc1cccc(S(=O)(=O)N2CC[C@@H]([NH+]3CCCCC3)C2)c1 ZINC000264594400 408539822 /nfs/dbraw/zinc/53/98/22/408539822.db2.gz MDZFDVUBAMODON-OAHLLOKOSA-N 1 0 319.430 1.807 50 30 DDEARO CC1(C#N)CCN(Cc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C2CC2)CC1 ZINC000244817005 222213641 /nfs/dbraw/zinc/21/36/41/222213641.db2.gz SSSNDLLVKNAGDK-BETUJISGSA-N 1 0 314.437 1.943 50 30 DDEARO C[N@H+]1C[C@H]2CN(C(=O)[C@H](C#N)Cc3ccc(C#N)cc3)C[C@H]2C1 ZINC000253420212 222249048 /nfs/dbraw/zinc/24/90/48/222249048.db2.gz GIPHUJDOEKWTJB-YESZJQIVSA-N 1 0 308.385 1.261 50 30 DDEARO N#Cc1c[nH]c(C(=O)N2CCCO[C@@H](C[NH+]3CCCC3)C2)c1 ZINC000299794369 229453504 /nfs/dbraw/zinc/45/35/04/229453504.db2.gz JCVDNRCDOKIYMX-AWEZNQCLSA-N 1 0 302.378 1.213 50 30 DDEARO [NH2+]=C(NC[C@@H](c1ccco1)N1CCCCC1)NC[C@H]1CCCO1 ZINC000058162945 526801012 /nfs/dbraw/zinc/80/10/12/526801012.db2.gz NJZDVKRTMBPIQL-CABCVRRESA-N 1 0 320.437 1.890 50 30 DDEARO C#CCNC(=[NH+]CC)N1CCN(c2cccc(OC)c2)CC1 ZINC000073757846 696406916 /nfs/dbraw/zinc/40/69/16/696406916.db2.gz YNHXXRISSNDIIK-UHFFFAOYSA-N 1 0 300.406 1.416 50 30 DDEARO C[NH+]=C(NCc1noc(C)n1)N(C)CCOc1ccccc1F ZINC000088924863 696572273 /nfs/dbraw/zinc/57/22/73/696572273.db2.gz PIRSNDVPJHVJQK-UHFFFAOYSA-N 1 0 321.356 1.603 50 30 DDEARO C[C@H]1CCCN(C(=[NH2+])NC[C@H]2CCCN(c3ncccn3)C2)C1 ZINC000093887800 353907481 /nfs/dbraw/zinc/90/74/81/353907481.db2.gz RAFDEZKGQYCKBW-LSDHHAIUSA-N 1 0 316.453 1.740 50 30 DDEARO COc1ccc(N2C(=O)C([n+]3ccccc3)=C(N)C2(C)C)cc1 ZINC000005827448 181287445 /nfs/dbraw/zinc/28/74/45/181287445.db2.gz UOKNDFNTEFWYDM-UHFFFAOYSA-O 1 0 310.377 1.935 50 30 DDEARO CC[NH2+]CC1CCN(S(=O)(=O)c2ccc(C#N)cc2C)CC1 ZINC000237050647 202135622 /nfs/dbraw/zinc/13/56/22/202135622.db2.gz XRLASKXBIDENPW-UHFFFAOYSA-N 1 0 321.446 1.877 50 30 DDEARO C[C@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000063194137 184277836 /nfs/dbraw/zinc/27/78/36/184277836.db2.gz HMLXZYDZLBYESF-WFASDCNBSA-N 1 0 307.419 1.590 50 30 DDEARO N#Cc1cccc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)c1 ZINC000071846748 406852064 /nfs/dbraw/zinc/85/20/64/406852064.db2.gz CZKCOAGVEIEQOJ-HUUCEWRRSA-N 1 0 300.362 1.543 50 30 DDEARO N#Cc1ccc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)cc1 ZINC000071846750 406852470 /nfs/dbraw/zinc/85/24/70/406852470.db2.gz AAVMQCOHSVEYRY-HUUCEWRRSA-N 1 0 300.362 1.543 50 30 DDEARO C=CCN(CC=C)C(=O)C[NH2+][C@@]1(CO)CCc2ccccc21 ZINC000089893954 407156453 /nfs/dbraw/zinc/15/64/53/407156453.db2.gz VFLIQLISGSZUMS-GOSISDBHSA-N 1 0 300.402 1.611 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CCC(C)(C)C2)CC1 ZINC000091587673 407182280 /nfs/dbraw/zinc/18/22/80/407182280.db2.gz MTTZKVVQWFUGDV-OAHLLOKOSA-N 1 0 306.454 1.411 50 30 DDEARO CC[NH+]1CCN(CCC(=O)N[C@H](C#N)C2CCCCC2)CC1 ZINC000096451395 407267917 /nfs/dbraw/zinc/26/79/17/407267917.db2.gz QJEDSRNDFVBQHK-MRXNPFEDSA-N 1 0 306.454 1.603 50 30 DDEARO C[NH2+]C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2C)C1 ZINC000227922949 407639779 /nfs/dbraw/zinc/63/97/79/407639779.db2.gz PSSYHAGECACOJM-CQSZACIVSA-N 1 0 307.419 1.487 50 30 DDEARO Cc1nnc(SCCCN2CC[NH+](C)CC2)c(C#N)c1C ZINC000130399986 407687083 /nfs/dbraw/zinc/68/70/83/407687083.db2.gz VBUFOCMDVUDMCD-UHFFFAOYSA-N 1 0 305.451 1.695 50 30 DDEARO Cc1ccc(NC(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)cc1C#N ZINC000299781126 410623590 /nfs/dbraw/zinc/62/35/90/410623590.db2.gz KNLFKSKBKFFEPW-MRXNPFEDSA-N 1 0 313.405 1.378 50 30 DDEARO C[C@H](C[NH+](C)C)[C@@H]1CCCCN1S(=O)(=O)CCCC#N ZINC000585114899 422304548 /nfs/dbraw/zinc/30/45/48/422304548.db2.gz DWOHYCQVGDCRBE-KGLIPLIRSA-N 1 0 301.456 1.672 50 30 DDEARO C[C@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)[C@H]1COc2ccccc21 ZINC000096502765 337381997 /nfs/dbraw/zinc/38/19/97/337381997.db2.gz PSRGNWQFNNXRNA-PNPHSEOMSA-N 1 0 313.401 1.949 50 30 DDEARO CN(CCC#N)C(=O)C[NH2+]C(C)(C)c1ccc2c(c1)OCO2 ZINC000058415331 522668771 /nfs/dbraw/zinc/66/87/71/522668771.db2.gz QWQYEKGJBABMIQ-UHFFFAOYSA-N 1 0 303.362 1.612 50 30 DDEARO C[NH+]=C(NCc1cccc(NC(=O)CN(C)C)c1)N1CCCC1 ZINC000095947706 696603323 /nfs/dbraw/zinc/60/33/23/696603323.db2.gz ZOSNDFIHRRUGOB-UHFFFAOYSA-N 1 0 317.437 1.358 50 30 DDEARO C#CCCC1(CCC(=O)N[C@H](C)CN2CC[NH+](C)CC2)N=N1 ZINC000952881176 775635447 /nfs/dbraw/zinc/63/54/47/775635447.db2.gz KOGRONBGLZGKFV-CQSZACIVSA-N 1 0 305.426 1.094 50 30 DDEARO Cc1cnn(C[C@H](C)[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)c1 ZINC000069810338 190821187 /nfs/dbraw/zinc/82/11/87/190821187.db2.gz VZTCECHRKCNKLD-GOEBONIOSA-N 1 0 314.389 1.481 50 30 DDEARO C[NH+](C)CCCN(CCC#N)C(=O)c1cccc2c1OCO2 ZINC000069811710 190822230 /nfs/dbraw/zinc/82/22/30/190822230.db2.gz AAFRDURZPUZNFN-UHFFFAOYSA-N 1 0 303.362 1.723 50 30 DDEARO CCCCOCCCNC(NCCc1nc(C)no1)=[NH+]CC ZINC000075611957 353372049 /nfs/dbraw/zinc/37/20/49/353372049.db2.gz JSVPVOZKVZOVRU-UHFFFAOYSA-N 1 0 311.430 1.682 50 30 DDEARO C#CCOc1cc(CNC(=O)C2CC[NH2+]CC2)ccc1OC ZINC000195554198 354296557 /nfs/dbraw/zinc/29/65/57/354296557.db2.gz RBUWOHHJEBUUGU-UHFFFAOYSA-N 1 0 302.374 1.323 50 30 DDEARO COC[C@@](C)(CO)[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000602933717 359303281 /nfs/dbraw/zinc/30/32/81/359303281.db2.gz XYUADULXGIVKMD-CQSZACIVSA-N 1 0 311.769 1.137 50 30 DDEARO COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CC[NH+](C)C ZINC000019882017 182159821 /nfs/dbraw/zinc/15/98/21/182159821.db2.gz DAHDWGDXTRCBLF-OAHLLOKOSA-N 1 0 318.373 1.541 50 30 DDEARO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCC(=O)Nc1sccc1C#N ZINC000022014207 182303728 /nfs/dbraw/zinc/30/37/28/182303728.db2.gz DOMUUGGRKYOYDK-GFCCVEGCSA-N 1 0 320.418 1.501 50 30 DDEARO C=CCNc1nc2c(cnn2C)c(N2CC[NH+](CC)CC2)n1 ZINC000021930105 182299046 /nfs/dbraw/zinc/29/90/46/182299046.db2.gz MTONMQQSHNAZRB-UHFFFAOYSA-N 1 0 301.398 1.103 50 30 DDEARO CCNC(NCCCC(=O)N1Cc2ccccc2C1)=[NH+]CC ZINC000111994674 221511198 /nfs/dbraw/zinc/51/11/98/221511198.db2.gz HTGJNLJGBJRPAW-UHFFFAOYSA-N 1 0 302.422 1.884 50 30 DDEARO C=CC[NH+](CC=C)[C@@H](CNc1ccc2nnnn2n1)C(C)C ZINC000012760535 406850496 /nfs/dbraw/zinc/85/04/96/406850496.db2.gz JTRCRNQTGYVJKP-ZDUSSCGKSA-N 1 0 301.398 1.630 50 30 DDEARO CC[NH+]=C(NCCOC)NCCc1ccc(OC)cc1OC ZINC000071804042 406844754 /nfs/dbraw/zinc/84/47/54/406844754.db2.gz UBPZVAJAMOUNOS-UHFFFAOYSA-N 1 0 309.410 1.448 50 30 DDEARO C=CCn1cc(C[N@@H+]2CCC[C@@H](C(=O)NCCCO)C2)c(C)n1 ZINC000055061182 407193786 /nfs/dbraw/zinc/19/37/86/407193786.db2.gz PDXCSCQPAJYOAX-OAHLLOKOSA-N 1 0 320.437 1.088 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@@H](c2nnc(Cn3cccn3)n2C)C1 ZINC000095372444 407211156 /nfs/dbraw/zinc/21/11/56/407211156.db2.gz BYRSTNUVFQCBGZ-OAHLLOKOSA-N 1 0 312.421 1.653 50 30 DDEARO C[NH+]=C(NCCc1ccco1)NCc1cccc(N(C)C)n1 ZINC000096484683 407271235 /nfs/dbraw/zinc/27/12/35/407271235.db2.gz QSFGTJQRALFMDF-UHFFFAOYSA-N 1 0 301.394 1.648 50 30 DDEARO N#Cc1cc2c(ccn(CCCC[NH+]3CCCC3)c2=O)[nH]c1=O ZINC000067982794 407293273 /nfs/dbraw/zinc/29/32/73/407293273.db2.gz VFKAUZMPZCSUPA-UHFFFAOYSA-N 1 0 312.373 1.437 50 30 DDEARO C[NH+]1CCC(N2CCN(C(=O)c3ccccc3C#N)CC2)CC1 ZINC000215297434 407483220 /nfs/dbraw/zinc/48/32/20/407483220.db2.gz FCBFGHSAAQKINK-UHFFFAOYSA-N 1 0 312.417 1.410 50 30 DDEARO N#Cc1ccccc1C(=O)N1CC[N@H+](CC2CC2)[C@@H](CCO)C1 ZINC000220069125 407537671 /nfs/dbraw/zinc/53/76/71/407537671.db2.gz SWAJFWPQAVEOML-INIZCTEOSA-N 1 0 313.401 1.477 50 30 DDEARO C[NH2+]C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2C)C1 ZINC000227922945 407638175 /nfs/dbraw/zinc/63/81/75/407638175.db2.gz PSSYHAGECACOJM-AWEZNQCLSA-N 1 0 307.419 1.487 50 30 DDEARO COc1cc(OC)c2ncc(C#N)c(N3CC([NH+](C)C)C3)c2c1 ZINC000252483422 408796376 /nfs/dbraw/zinc/79/63/76/408796376.db2.gz FBJCHZPFIKFCKN-UHFFFAOYSA-N 1 0 312.373 1.874 50 30 DDEARO CNC(=O)[C@@H]1CCC[C@H]1[NH2+][C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000252536958 408804204 /nfs/dbraw/zinc/80/42/04/408804204.db2.gz JXPWBBKBGPPHFB-NILFDRSVSA-N 1 0 314.389 1.390 50 30 DDEARO CC(C)C[N@@H+]1CC[C@H](C(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000107590357 418498530 /nfs/dbraw/zinc/49/85/30/418498530.db2.gz UUQZQTDTRGQMDX-DLBZAZTESA-N 1 0 320.481 1.657 50 30 DDEARO C=CCn1c(S[C@@H](C)C(=O)N(C)C)nnc1C1CC[NH2+]CC1 ZINC000426700109 419533831 /nfs/dbraw/zinc/53/38/31/419533831.db2.gz WGGZMASCVUPMSF-NSHDSACASA-N 1 0 323.466 1.500 50 30 DDEARO CC(C)C[N@@H+]1CCO[C@H](COC(=O)c2cc(C#N)cn2C)C1 ZINC000084544283 483997385 /nfs/dbraw/zinc/99/73/85/483997385.db2.gz GFRVHBQXIURNEI-AWEZNQCLSA-N 1 0 305.378 1.410 50 30 DDEARO COc1ccc(OCCCNC(=[NH2+])NC[C@@H]2CCCO2)cc1 ZINC000058304767 524944843 /nfs/dbraw/zinc/94/48/43/524944843.db2.gz OGNDLTUHPFOSFO-HNNXBMFYSA-N 1 0 307.394 1.547 50 30 DDEARO N#CCCNC(=O)CN1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000022983448 526460612 /nfs/dbraw/zinc/46/06/12/526460612.db2.gz XCUQIYZUIFANKY-UHFFFAOYSA-N 1 0 318.396 1.363 50 30 DDEARO C=CCC[C@H](O)C[NH+]1CCC(S(=O)(=O)N2CCCC2)CC1 ZINC000328586646 563929650 /nfs/dbraw/zinc/92/96/50/563929650.db2.gz QDYYKWNVYXSGLW-AWEZNQCLSA-N 1 0 316.467 1.204 50 30 DDEARO C[NH+]=C(NCc1noc(C)n1)N(C)CCOc1ccc(F)cc1 ZINC000088924815 696572172 /nfs/dbraw/zinc/57/21/72/696572172.db2.gz RWODMCHFVKYBDZ-UHFFFAOYSA-N 1 0 321.356 1.603 50 30 DDEARO C[NH+]=C(NCCc1cnn(-c2ccccc2)c1)N[C@H](C)COC ZINC000095397061 696603077 /nfs/dbraw/zinc/60/30/77/696603077.db2.gz PFDLEXGNTZMWIE-CQSZACIVSA-N 1 0 315.421 1.615 50 30 DDEARO C[C@H]1CCCN(C(=[NH2+])NCc2ccccc2CS(C)(=O)=O)C1 ZINC000097227347 696605521 /nfs/dbraw/zinc/60/55/21/696605521.db2.gz VEDRAVMCTHVLPV-ZDUSSCGKSA-N 1 0 323.462 1.778 50 30 DDEARO Cc1cccc(NC(=[NH2+])NC[C@@H]2CN3CCCC[C@H]3CO2)c1 ZINC000108460664 696634020 /nfs/dbraw/zinc/63/40/20/696634020.db2.gz WFDWGPBSHUBWIZ-JKSUJKDBSA-N 1 0 302.422 1.975 50 30 DDEARO CC[C@@H]1CN(Cc2cc(C#N)ccc2F)CC[N@@H+]1C[C@@H](C)O ZINC000072279736 191100380 /nfs/dbraw/zinc/10/03/80/191100380.db2.gz XZIUFPYWNSGKGJ-CZUORRHYSA-N 1 0 305.397 1.974 50 30 DDEARO C#CCN(C)Cc1cn(CCN2CC[N@@H+]3CCC[C@@H]3C2)nc1C ZINC000065505659 184357153 /nfs/dbraw/zinc/35/71/53/184357153.db2.gz OPXACGGJXUAWIE-GOSISDBHSA-N 1 0 315.465 1.037 50 30 DDEARO C=C(C)C[NH2+]C[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000011999481 257263702 /nfs/dbraw/zinc/26/37/02/257263702.db2.gz FDLDJJPHWOFONK-KRWDZBQOSA-N 1 0 324.371 1.984 50 30 DDEARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1 ZINC000069585662 406739212 /nfs/dbraw/zinc/73/92/12/406739212.db2.gz WOVNAIUNZPFCHF-NSHDSACASA-N 1 0 303.391 1.742 50 30 DDEARO COCC[NH+]1CCN(CCC(=O)Nc2sccc2C#N)CC1 ZINC000069653933 406750220 /nfs/dbraw/zinc/75/02/20/406750220.db2.gz DGIFCYAHMWBWII-UHFFFAOYSA-N 1 0 322.434 1.212 50 30 DDEARO N#Cc1ccccc1NC(=O)CC[NH+]1CCC(n2cncn2)CC1 ZINC000069847767 406782213 /nfs/dbraw/zinc/78/22/13/406782213.db2.gz GPKVVLHJFOFUAT-UHFFFAOYSA-N 1 0 324.388 1.815 50 30 DDEARO N#Cc1ccc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)cc1 ZINC000071846751 406852370 /nfs/dbraw/zinc/85/23/70/406852370.db2.gz AAVMQCOHSVEYRY-CABCVRRESA-N 1 0 300.362 1.543 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)NC[C@@H](C)Cn2cccn2)CC1 ZINC000071879760 406860294 /nfs/dbraw/zinc/86/02/94/406860294.db2.gz WWDUYAHBSVWHOE-OAHLLOKOSA-N 1 0 319.453 1.859 50 30 DDEARO CC[NH+]=C(NCCCOCC1CC1)NCCc1ccccn1 ZINC000072283448 406878517 /nfs/dbraw/zinc/87/85/17/406878517.db2.gz FPXZJQGBSPODOM-UHFFFAOYSA-N 1 0 304.438 1.996 50 30 DDEARO CCC[NH+]1CCN([C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000025637714 406898840 /nfs/dbraw/zinc/89/88/40/406898840.db2.gz JAKRITAQSOYNHP-CQSZACIVSA-N 1 0 300.406 1.913 50 30 DDEARO Cc1cc(N2CC[NH+](CCCSCC#N)CC2)nc(C)n1 ZINC000074990590 406919315 /nfs/dbraw/zinc/91/93/15/406919315.db2.gz VPOVGLYSBIHHGO-UHFFFAOYSA-N 1 0 305.451 1.862 50 30 DDEARO C=CCNC(=[NH2+])NC[C@@H](c1ccccc1OC)N1CCCC1 ZINC000075126455 406922234 /nfs/dbraw/zinc/92/22/34/406922234.db2.gz SDHQPTHLVCRFIC-HNNXBMFYSA-N 1 0 302.422 1.922 50 30 DDEARO C[N@H+](CC#CCNC(=O)c1ccc(=O)[nH]c1)Cc1ccccc1 ZINC000085470602 407102550 /nfs/dbraw/zinc/10/25/50/407102550.db2.gz XBROSDXKFMDHMI-UHFFFAOYSA-N 1 0 309.369 1.240 50 30 DDEARO C=CCNC(=O)C[NH+]1CCC([C@H](O)Cc2ccccc2)CC1 ZINC000244712741 407932781 /nfs/dbraw/zinc/93/27/81/407932781.db2.gz KWCXTQYDUBTQHY-QGZVFWFLSA-N 1 0 302.418 1.604 50 30 DDEARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000247505137 408484409 /nfs/dbraw/zinc/48/44/09/408484409.db2.gz VIQXKXXWVOMLFV-OCCSQVGLSA-N 1 0 305.403 1.415 50 30 DDEARO N#Cc1c(Br)cccc1N1CCC(O)(C[NH3+])CC1 ZINC000396958982 337242609 /nfs/dbraw/zinc/24/26/09/337242609.db2.gz ANDHLZRMXPGQFH-UHFFFAOYSA-N 1 0 310.195 1.611 50 30 DDEARO COc1cc(OC)c(C=NNC(N)=[NH2+])cc1Br ZINC000033362291 522787499 /nfs/dbraw/zinc/78/74/99/522787499.db2.gz CRRULHZNTCPCNU-RZNTYIFUSA-N 1 0 301.144 1.283 50 30 DDEARO COC(=O)CC[N@@H+](CC(=O)NC1(C#N)CCCC1)CC(C)C ZINC000058174423 523063943 /nfs/dbraw/zinc/06/39/43/523063943.db2.gz WHTQLDZPBACWJX-UHFFFAOYSA-N 1 0 309.410 1.460 50 30 DDEARO C=C(C)CNC(=O)C[C@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000012459451 696050418 /nfs/dbraw/zinc/05/04/18/696050418.db2.gz OFZWEHHJTLVMID-HNNXBMFYSA-N 1 0 307.438 1.450 50 30 DDEARO C[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)[C@@H]1C[NH3+] ZINC000070177415 190867970 /nfs/dbraw/zinc/86/79/70/190867970.db2.gz SGNUMYNBMMEMSY-IUODEOHRSA-N 1 0 307.419 1.447 50 30 DDEARO CC1CCN(C(=[NH2+])NC[C@@H]2CCCN(c3ncccn3)C2)CC1 ZINC000093882633 353906459 /nfs/dbraw/zinc/90/64/59/353906459.db2.gz FMPKEUISGVCPCB-HNNXBMFYSA-N 1 0 316.453 1.740 50 30 DDEARO CC(C)CCC[C@@H](C)NC(=[NH2+])NCc1nnc2n1CCOC2 ZINC000252497211 354384310 /nfs/dbraw/zinc/38/43/10/354384310.db2.gz QBOYRUGIJSTEQP-GFCCVEGCSA-N 1 0 308.430 1.427 50 30 DDEARO C[NH2+]CC1CCN(S(=O)(=O)c2cccc(C)c2C#N)CC1 ZINC000237361691 202243350 /nfs/dbraw/zinc/24/33/50/202243350.db2.gz IZHPOQWHIXRRTR-UHFFFAOYSA-N 1 0 307.419 1.487 50 30 DDEARO C[NH+](C)C[C@]1(O)CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000600865146 358332172 /nfs/dbraw/zinc/33/21/72/358332172.db2.gz XSZCYEQIMKXJMC-MRXNPFEDSA-N 1 0 302.378 1.479 50 30 DDEARO CC[NH+]1CCN(CC#CCOc2c(OC)cccc2OC)CC1 ZINC000023116695 182348213 /nfs/dbraw/zinc/34/82/13/182348213.db2.gz NHFLBMDZTATVKD-UHFFFAOYSA-N 1 0 318.417 1.724 50 30 DDEARO N#Cc1cc(S(=O)(=O)NCC[C@H]2CCC[NH2+]C2)ccc1F ZINC000110792463 194358881 /nfs/dbraw/zinc/35/88/81/194358881.db2.gz XNLZHBSBBAJXMI-LLVKDONJSA-N 1 0 311.382 1.365 50 30 DDEARO COc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1Cl ZINC000007613192 406760921 /nfs/dbraw/zinc/76/09/21/406760921.db2.gz ISUYYFZPWGEWIC-UHFFFAOYSA-O 1 0 310.805 1.433 50 30 DDEARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CC(=O)N[C@@](C)(C#N)C2CC2)c1 ZINC000071882181 406860688 /nfs/dbraw/zinc/86/06/88/406860688.db2.gz VGWXKJNADDVJMI-ZENOOKHLSA-N 1 0 303.410 1.539 50 30 DDEARO CCCCC[NH+]=C(NCC(=O)NCc1ccco1)NC1CC1 ZINC000072657521 406884172 /nfs/dbraw/zinc/88/41/72/406884172.db2.gz FYNPQIAVFAORNH-UHFFFAOYSA-N 1 0 306.410 1.784 50 30 DDEARO CCn1cc(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cc1C#N ZINC000071746239 406842747 /nfs/dbraw/zinc/84/27/47/406842747.db2.gz XILIXGCDYXKREL-LLVKDONJSA-N 1 0 306.373 1.712 50 30 DDEARO N#CC1(NC(=O)CN2CCC[N@@H+](C3CC3)CC2)CCCCCC1 ZINC000061041252 407227125 /nfs/dbraw/zinc/22/71/25/407227125.db2.gz YEVBZRMPGKSSMQ-UHFFFAOYSA-N 1 0 318.465 1.889 50 30 DDEARO N#Cc1ccc(N2CC[NH+](Cc3ccc(CO)cc3)CC2)cn1 ZINC000225773346 407605515 /nfs/dbraw/zinc/60/55/15/407605515.db2.gz ORKRWZROOZCENI-UHFFFAOYSA-N 1 0 308.385 1.768 50 30 DDEARO C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(C)=O ZINC000248258911 408545211 /nfs/dbraw/zinc/54/52/11/408545211.db2.gz PRIFQNVNHBYBSV-IAGOWNOFSA-N 1 0 321.465 1.886 50 30 DDEARO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[NH2+][C@H](C)[C@@H](C)n1cccn1 ZINC000252474793 222243726 /nfs/dbraw/zinc/24/37/26/222243726.db2.gz MLEGWSFLHKYARA-HLPPOEQASA-N 1 0 305.426 1.865 50 30 DDEARO CNC(=O)[C@@H]1CCC[C@H]1[NH2+][C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000225529644 277244220 /nfs/dbraw/zinc/24/42/20/277244220.db2.gz JXPWBBKBGPPHFB-KCPJHIHWSA-N 1 0 314.389 1.390 50 30 DDEARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C#N)cc1F ZINC000162186071 337383491 /nfs/dbraw/zinc/38/34/91/337383491.db2.gz RHRIVSUCYWUJAA-LBPRGKRZSA-N 1 0 311.382 1.460 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)CC2CCC2)CC1 ZINC000091576013 519788643 /nfs/dbraw/zinc/78/86/43/519788643.db2.gz VGLBZCIILOOCRA-MRXNPFEDSA-N 1 0 306.454 1.411 50 30 DDEARO C=CCn1c(SCc2nnc(C)[nH]2)nnc1C1CC[NH2+]CC1 ZINC000426477757 527342688 /nfs/dbraw/zinc/34/26/88/527342688.db2.gz OYHDOHFXMMNXSM-UHFFFAOYSA-N 1 0 319.438 1.650 50 30 DDEARO C[NH+]=C(NCCCN1CCOCC1)NCCc1ccccc1 ZINC000095350528 696602815 /nfs/dbraw/zinc/60/28/15/696602815.db2.gz IHEHXNSDEPJLIP-UHFFFAOYSA-N 1 0 304.438 1.116 50 30 DDEARO Cc1[nH]c(CN2CCC(O)(C[NH+]3CCCC3)CC2)cc1C#N ZINC000826771130 759310995 /nfs/dbraw/zinc/31/09/95/759310995.db2.gz HQZXXAWDDBNPEN-UHFFFAOYSA-N 1 0 302.422 1.618 50 30 DDEARO Cc1c(C[NH2+]C[C@H]2CCO[C@@H]2c2cnn(C)c2)cc(C#N)n1C ZINC000089536577 353775214 /nfs/dbraw/zinc/77/52/14/353775214.db2.gz ADZULIUONHHZSX-DYVFJYSZSA-N 1 0 313.405 1.806 50 30 DDEARO N#Cc1ccc(OCCN2CCN(c3ncccn3)CC2)cc1 ZINC000016483404 182046699 /nfs/dbraw/zinc/04/66/99/182046699.db2.gz OJEJWIMLUDUFRK-UHFFFAOYSA-N 1 0 309.373 1.549 50 30 DDEARO CC[N+]1(CC)CCOC(=O)[C@]1(O)/C=C/c1ccccc1C#N ZINC000001814071 406677947 /nfs/dbraw/zinc/67/79/47/406677947.db2.gz VNJDMDBJKNTXSG-OAGJVSPASA-N 1 0 301.366 1.673 50 30 DDEARO N#Cc1ccsc1NC(=O)CC[NH2+][C@H]1CCc2ncnn2C1 ZINC000069745057 406769617 /nfs/dbraw/zinc/76/96/17/406769617.db2.gz WVGGQVIMWJOZCZ-NSHDSACASA-N 1 0 316.390 1.144 50 30 DDEARO COCCC[NH+]=C(NCc1cscn1)NC[C@@H]1CCCO1 ZINC000072485884 406883546 /nfs/dbraw/zinc/88/35/46/406883546.db2.gz BVTKZDSOROPYHA-ZDUSSCGKSA-N 1 0 312.439 1.394 50 30 DDEARO c1cn(CCNC(NC[C@@H]2CCCO2)=[NH+]C2CCCC2)cn1 ZINC000073459816 406890578 /nfs/dbraw/zinc/89/05/78/406890578.db2.gz FLRBNTBETJSSEJ-HNNXBMFYSA-N 1 0 305.426 1.540 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CCCSCC2)CC1 ZINC000096490468 407272737 /nfs/dbraw/zinc/27/27/37/407272737.db2.gz CRGXRWWIRSPQFV-OAHLLOKOSA-N 1 0 324.494 1.118 50 30 DDEARO C[C@@H]1CCC[N@H+](CCn2ccc3nc(O)c(C#N)cc3c2=O)C1 ZINC000067654353 407278905 /nfs/dbraw/zinc/27/89/05/407278905.db2.gz OTTMROYAWYNEDA-GFCCVEGCSA-N 1 0 312.373 1.706 50 30 DDEARO CCC#CCn1nc([C@H]2CCC[NH2+]C2)n(-c2ccccc2)c1=O ZINC000067740059 407282601 /nfs/dbraw/zinc/28/26/01/407282601.db2.gz BBYLWOOKDBUSQZ-HNNXBMFYSA-N 1 0 310.401 1.914 50 30 DDEARO CC(C)NC(=O)CC[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000097200642 407286806 /nfs/dbraw/zinc/28/68/06/407286806.db2.gz GXESMOFOGSPJTI-AWEZNQCLSA-N 1 0 315.421 1.602 50 30 DDEARO Cc1cccc(NC(=O)C(=O)NCC[NH2+]C(C)(C)C)c1C#N ZINC000127895038 407475173 /nfs/dbraw/zinc/47/51/73/407475173.db2.gz VSACBWSLWXBTSN-UHFFFAOYSA-N 1 0 302.378 1.310 50 30 DDEARO C=CCC[C@@H](O)C[NH+]1CCN(c2cc(C3(C)CC3)[nH]n2)CC1 ZINC000170599797 407448776 /nfs/dbraw/zinc/44/87/76/407448776.db2.gz FBRXBRQIEXTLEB-CQSZACIVSA-N 1 0 304.438 1.910 50 30 DDEARO N#Cc1cc(O)cc(C(=O)NCCCC[NH+]2CCOCC2)c1 ZINC000225413709 407581291 /nfs/dbraw/zinc/58/12/91/407581291.db2.gz ZLXFRJHHRHJVGJ-UHFFFAOYSA-N 1 0 303.362 1.106 50 30 DDEARO C[NH+]=C(NCCS(C)(=O)=O)N1CCC2(C1)CCCCCC2 ZINC000195545893 222204832 /nfs/dbraw/zinc/20/48/32/222204832.db2.gz CEOUYZYGIPXJNJ-UHFFFAOYSA-N 1 0 315.483 1.653 50 30 DDEARO Cc1ncc(CNC(=O)[C@@H]2Cc3cc(F)ccc3O2)c(N)n1 ZINC000328591999 418605787 /nfs/dbraw/zinc/60/57/87/418605787.db2.gz LPBLENHYTWXNTQ-ZDUSSCGKSA-N 1 0 302.309 1.967 50 30 DDEARO N#Cc1ccc(N[C@H](CO)C[NH+]2CCCCC2)c([N+](=O)[O-])c1 ZINC000239672633 303195670 /nfs/dbraw/zinc/19/56/70/303195670.db2.gz BUILASHAAKAFCU-ZDUSSCGKSA-N 1 0 304.350 1.725 50 30 DDEARO C[C@@H]([NH2+]CC(=O)Nc1sccc1C#N)[C@@H](C)n1cccn1 ZINC000084139635 483991530 /nfs/dbraw/zinc/99/15/30/483991530.db2.gz RUYHEVSRHOCXAQ-GHMZBOCLSA-N 1 0 303.391 1.994 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@@H](C)C2(C)CC2)CC1 ZINC000091590720 519809043 /nfs/dbraw/zinc/80/90/43/519809043.db2.gz IQSVDOVYUGGYPF-HOTGVXAUSA-N 1 0 320.481 1.799 50 30 DDEARO C=CCN1C[C@@H](C(=O)N(C)CC[NH+]2CCCCCC2)CC1=O ZINC000952961095 775661472 /nfs/dbraw/zinc/66/14/72/775661472.db2.gz JQICOGMAGSMTJE-HNNXBMFYSA-N 1 0 307.438 1.355 50 30 DDEARO N#Cc1ccc(OCC(=O)NN2Cc3ccccc3C2=[NH2+])cc1 ZINC000003291311 181000887 /nfs/dbraw/zinc/00/08/87/181000887.db2.gz XPZWFGNMAPDQOU-UHFFFAOYSA-N 1 0 306.325 1.809 50 30 DDEARO C=CCNC(=O)[C@H](C)[NH2+]C[C@@H]1CCO[C@@H]1c1cnn(CC)c1 ZINC000089305908 353764535 /nfs/dbraw/zinc/76/45/35/353764535.db2.gz WQTVQOGSBHACCN-YDHLFZDLSA-N 1 0 306.410 1.261 50 30 DDEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@@H]2CCCN(c3ncccn3)C2)C1 ZINC000093887797 353907594 /nfs/dbraw/zinc/90/75/94/353907594.db2.gz RAFDEZKGQYCKBW-CABCVRRESA-N 1 0 316.453 1.740 50 30 DDEARO N#Cc1c2[nH]c(=O)[nH]c(=O)c2sc1SCC[NH+]1CCCC1 ZINC000019200280 182106986 /nfs/dbraw/zinc/10/69/86/182106986.db2.gz KGTIIUMGVYZGBW-UHFFFAOYSA-N 1 0 322.415 1.750 50 30 DDEARO CC[NH+]1CCC(CNC(=O)COc2ccc(C#N)cc2)CC1 ZINC000057000300 184023900 /nfs/dbraw/zinc/02/39/00/184023900.db2.gz NCHQJIDDLWBENC-UHFFFAOYSA-N 1 0 301.390 1.785 50 30 DDEARO N#Cc1cccc(OCCN2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000069452821 406715035 /nfs/dbraw/zinc/71/50/35/406715035.db2.gz CKKBRVLWSGSSBO-GOSISDBHSA-N 1 0 315.417 1.734 50 30 DDEARO CN1CCC([N@H+](C)C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000009912017 406817676 /nfs/dbraw/zinc/81/76/76/406817676.db2.gz ZTUOZWIWQZZLOI-INIZCTEOSA-N 1 0 303.406 1.324 50 30 DDEARO N#Cc1cccc(S(=O)(=O)NC2CC[NH+](C3CC3)CC2)c1 ZINC000012932488 406855305 /nfs/dbraw/zinc/85/53/05/406855305.db2.gz DOJOQUKFHLATRK-UHFFFAOYSA-N 1 0 305.403 1.463 50 30 DDEARO Cc1nn(CC(=O)c2ccc(Cl)cc2Cl)c(C)[n+]1N ZINC000013496610 406863428 /nfs/dbraw/zinc/86/34/28/406863428.db2.gz SAVZVCQSGWXFMY-UHFFFAOYSA-N 1 0 300.169 1.691 50 30 DDEARO O=S(=O)(/C=C/c1ccccc1)NCC#CC[NH+]1CCCC1 ZINC000075164714 406926041 /nfs/dbraw/zinc/92/60/41/406926041.db2.gz KUHVWKBUOJZFPA-XNTDXEJSSA-N 1 0 304.415 1.676 50 30 DDEARO Cc1nnc(N2CCC(C[NH+]3CCOCC3)CC2)c(C#N)c1C ZINC000040555537 407003786 /nfs/dbraw/zinc/00/37/86/407003786.db2.gz JYRYLNJBIFOBMQ-UHFFFAOYSA-N 1 0 315.421 1.514 50 30 DDEARO C[C@@H]1CN(C(C)(C)CNC(=[NH2+])NCc2ccco2)C[C@@H](C)O1 ZINC000065503108 407244367 /nfs/dbraw/zinc/24/43/67/407244367.db2.gz SXLCTBVODLRAEE-CHWSQXEVSA-N 1 0 308.426 1.572 50 30 DDEARO C=CCC[C@@H](CN1CCC[N@H+](C)CC1)Oc1cc(OC)ncn1 ZINC000106717231 407361015 /nfs/dbraw/zinc/36/10/15/407361015.db2.gz YOGXRKINOFITLI-HNNXBMFYSA-N 1 0 320.437 1.836 50 30 DDEARO CC[C@H]1CN(CCOc2ccccc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106929217 407367584 /nfs/dbraw/zinc/36/75/84/407367584.db2.gz NGGCTLXDTKTVLK-RDJZCZTQSA-N 1 0 317.433 1.714 50 30 DDEARO C[N@@H+]1CCO[C@@H]2CN(c3ccc(Br)cc3C#N)C[C@H]21 ZINC000108389907 407385407 /nfs/dbraw/zinc/38/54/07/407385407.db2.gz QPLRTCQSJVMUPN-ZIAGYGMSSA-N 1 0 322.206 1.840 50 30 DDEARO N#C[C@H](NC(=O)[C@@H]1CC[N@@H+](C2CCCCC2)C1)[C@H]1CCOC1 ZINC000108096128 418499371 /nfs/dbraw/zinc/49/93/71/418499371.db2.gz VLQIWXORBYFCDE-YCPHGPKFSA-N 1 0 305.422 1.686 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCCC[C@H]2[C@@H](C)[NH3+])c1C#N ZINC000237402151 281250968 /nfs/dbraw/zinc/25/09/68/281250968.db2.gz AUDGKXRXUPDLSM-OCCSQVGLSA-N 1 0 307.419 1.757 50 30 DDEARO C=CC[C@H]1[N@H+](CC(=O)N2CCN(C(C)=O)CC2)CCCC1(C)C ZINC000390835809 483982351 /nfs/dbraw/zinc/98/23/51/483982351.db2.gz YVMHJUHZWYHVLR-MRXNPFEDSA-N 1 0 321.465 1.744 50 30 DDEARO N#Cc1ccc(NCC(=O)NCC23CCC[NH+](CCC2)C3)cc1 ZINC000585128721 771960840 /nfs/dbraw/zinc/96/08/40/771960840.db2.gz LQVWXQRNPLQBGD-UHFFFAOYSA-N 1 0 312.417 1.962 50 30 DDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1c(C)nn2cccnc12 ZINC000089967867 185272354 /nfs/dbraw/zinc/27/23/54/185272354.db2.gz JSLNEWDUYNQILV-CYBMUJFWSA-N 1 0 314.389 1.928 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072285266 191104865 /nfs/dbraw/zinc/10/48/65/191104865.db2.gz NZALXFSUCJEWQU-CQSZACIVSA-N 1 0 305.403 1.335 50 30 DDEARO CNC(NC[C@H](c1cccc(Cl)c1)N1CCOCC1)=[NH+]C ZINC000195529884 283273355 /nfs/dbraw/zinc/27/33/55/283273355.db2.gz VVFZNHURQHSVSH-CQSZACIVSA-N 1 0 310.829 1.508 50 30 DDEARO N#Cc1ccc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)cc1 ZINC000064345649 184295214 /nfs/dbraw/zinc/29/52/14/184295214.db2.gz AAVMQCOHSVEYRY-LSDHHAIUSA-N 1 0 300.362 1.543 50 30 DDEARO CN(C)C(=O)CC[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065474123 184351340 /nfs/dbraw/zinc/35/13/40/184351340.db2.gz SUCXTXKZRSFUOE-ZDUSSCGKSA-N 1 0 301.394 1.165 50 30 DDEARO CCNC(=O)CNC(N[C@H](C)[C@H]1CCCO1)=[NH+]C1CCCC1 ZINC000069657807 285508224 /nfs/dbraw/zinc/50/82/24/285508224.db2.gz BDXNRJYYZUHSNL-TZMCWYRMSA-N 1 0 310.442 1.168 50 30 DDEARO N#Cc1ccnc(N2CC[NH+](CCCN3CCCC3=O)CC2)c1 ZINC000071824696 406847854 /nfs/dbraw/zinc/84/78/54/406847854.db2.gz DMHKMIMUQSJDQP-UHFFFAOYSA-N 1 0 313.405 1.088 50 30 DDEARO [NH2+]=C(NCCc1ccccn1)NCc1ccc(N2CCCC2)nc1 ZINC000072272448 406877204 /nfs/dbraw/zinc/87/72/04/406877204.db2.gz CSSFOXOJDJBIHA-UHFFFAOYSA-N 1 0 324.432 1.724 50 30 DDEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012421423 406845117 /nfs/dbraw/zinc/84/51/17/406845117.db2.gz CLJJTCLXWKTXFW-RBUKOAKNSA-N 1 0 316.445 1.988 50 30 DDEARO N#Cc1ccnc(NC2CC[NH+]([C@@H]3CCOC3)CC2)c1[N+](=O)[O-] ZINC000089603445 407140769 /nfs/dbraw/zinc/14/07/69/407140769.db2.gz IDGYWTNCSXGBOU-CYBMUJFWSA-N 1 0 317.349 1.527 50 30 DDEARO COc1ccccc1OCC#CCNC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000090610347 407170293 /nfs/dbraw/zinc/17/02/93/407170293.db2.gz ULNNYRJQZLXAMC-OAHLLOKOSA-N 1 0 316.401 1.535 50 30 DDEARO CC[C@H](C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1)[NH+](C)C ZINC000268731391 408178843 /nfs/dbraw/zinc/17/88/43/408178843.db2.gz LSVTYTOLDXEWBQ-IAGOWNOFSA-N 1 0 314.433 1.563 50 30 DDEARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000247483303 408478260 /nfs/dbraw/zinc/47/82/60/408478260.db2.gz SVVZUBHQAQDICI-YPMHNXCESA-N 1 0 323.393 1.555 50 30 DDEARO Cc1n[nH]cc1CNC(=[NH2+])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000252539617 222246945 /nfs/dbraw/zinc/24/69/45/222246945.db2.gz OEGWVEQUDUBLIH-UHFFFAOYSA-N 1 0 322.413 1.086 50 30 DDEARO N#CCCN(CCC#N)C(=O)CN1CCC=C(c2ccccn2)C1 ZINC000328595899 418605061 /nfs/dbraw/zinc/60/50/61/418605061.db2.gz JPFHJNVXDFPREA-UHFFFAOYSA-N 1 0 323.400 1.827 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H]2CCC[C@@H]2C(=O)NC)CC1 ZINC000334011059 526595836 /nfs/dbraw/zinc/59/58/36/526595836.db2.gz PMBNMBNNQGQDGJ-GJZGRUSLSA-N 1 0 322.453 1.241 50 30 DDEARO CC[NH+]=C(NCCCNc1ccccn1)NC[C@@H]1CCCO1 ZINC000084668063 696559517 /nfs/dbraw/zinc/55/95/17/696559517.db2.gz ZLNDBVOSZLUSLD-AWEZNQCLSA-N 1 0 305.426 1.618 50 30 DDEARO CC(C)[C@@H]([NH2+]C[C@]1(C#N)C[C@H]1S(C)(=O)=O)C1(CO)CCC1 ZINC000952992555 721533836 /nfs/dbraw/zinc/53/38/36/721533836.db2.gz NTLYFLJNBUSHLF-UMVBOHGHSA-N 1 0 314.451 1.090 50 30 DDEARO [NH2+]=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)N1CCOCC1 ZINC000104180884 353931908 /nfs/dbraw/zinc/93/19/08/353931908.db2.gz GNOCWJLMJUNXRF-GFCCVEGCSA-N 1 0 324.375 1.438 50 30 DDEARO CN(C)C(=[NH+]CCCC(=O)N1CCc2ccccc2C1)N(C)C ZINC000195535130 354295841 /nfs/dbraw/zinc/29/58/41/354295841.db2.gz PUDWLVJHWHWDJL-UHFFFAOYSA-N 1 0 316.449 1.831 50 30 DDEARO CCN(Cc1ccccc1)C(=O)CNC(=[NH2+])N1CCCCC1 ZINC000195529976 354296024 /nfs/dbraw/zinc/29/60/24/354296024.db2.gz ZQYFMNUPZXKCAY-UHFFFAOYSA-N 1 0 302.422 1.836 50 30 DDEARO CCN1CC[NH+](C[C@@H](C)CNc2cc(C#N)cc(C)n2)CC1 ZINC000252491732 354384433 /nfs/dbraw/zinc/38/44/33/354384433.db2.gz LRQSRGJQEHGLSK-AWEZNQCLSA-N 1 0 301.438 1.947 50 30 DDEARO CC(C)[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@H]1[NH+](C)C ZINC000091725809 193097858 /nfs/dbraw/zinc/09/78/58/193097858.db2.gz PCFPDZXUYCLYCX-LSDHHAIUSA-N 1 0 321.446 1.765 50 30 DDEARO CNC(N[C@@H]1CCN(c2ccc(Br)cc2)C1)=[NH+]C ZINC000095351508 193425871 /nfs/dbraw/zinc/42/58/71/193425871.db2.gz MWHNLRXTFMWETE-LLVKDONJSA-N 1 0 311.227 1.823 50 30 DDEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC(N2CCOC2=O)CC1 ZINC000095367742 193433451 /nfs/dbraw/zinc/43/34/51/193433451.db2.gz YZNQNWWYPUGMCA-UHFFFAOYSA-N 1 0 317.393 1.517 50 30 DDEARO COc1c(C[NH2+]CCNc2ncccc2C#N)c(C)nn1C ZINC000058405194 184113622 /nfs/dbraw/zinc/11/36/22/184113622.db2.gz ZXEFPBXXHMWELS-UHFFFAOYSA-N 1 0 300.366 1.206 50 30 DDEARO CN(C)C(=O)CC[N@@H+]1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065474122 184351392 /nfs/dbraw/zinc/35/13/92/184351392.db2.gz SUCXTXKZRSFUOE-CYBMUJFWSA-N 1 0 301.394 1.165 50 30 DDEARO COC(=O)c1ccccc1NC(=O)C[n+]1cn(C)c2ccccc21 ZINC000002532599 406691042 /nfs/dbraw/zinc/69/10/42/406691042.db2.gz ROPRCQBXQPACMY-UHFFFAOYSA-O 1 0 324.360 1.891 50 30 DDEARO CC[C@H]1CN(c2nnc(C)c(C)c2C#N)CC[N@@H+]1CCOC ZINC000069741085 406766528 /nfs/dbraw/zinc/76/65/28/406766528.db2.gz DEVLEKCNDPKTRS-AWEZNQCLSA-N 1 0 303.410 1.512 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC[C@@H]1[C@@H](C)[NH3+] ZINC000070430950 406815805 /nfs/dbraw/zinc/81/58/05/406815805.db2.gz LQLSRZRMHUISBD-TZMCWYRMSA-N 1 0 307.419 1.757 50 30 DDEARO CCCCC[NH+]=C(NCCCOCC)NCCOCCO ZINC000071905196 406865700 /nfs/dbraw/zinc/86/57/00/406865700.db2.gz PRZNOSAWFJNBRL-UHFFFAOYSA-N 1 0 303.447 1.147 50 30 DDEARO COC(=O)C1CC[NH+](CCC(=O)Nc2sccc2C#N)CC1 ZINC000014231075 406874367 /nfs/dbraw/zinc/87/43/67/406874367.db2.gz AQWVIIIDIGFLIN-UHFFFAOYSA-N 1 0 321.402 1.833 50 30 DDEARO CC[NH+]1CCC(N(C)S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000029455320 406923374 /nfs/dbraw/zinc/92/33/74/406923374.db2.gz FHWSSKFEJWNAQN-UHFFFAOYSA-N 1 0 307.419 1.663 50 30 DDEARO Cn1cc(CN2CCC[C@](O)(C[NH+]3CCCC3)C2)cc1C#N ZINC000077301265 406984280 /nfs/dbraw/zinc/98/42/80/406984280.db2.gz OTIRRMRIHIIHNA-KRWDZBQOSA-N 1 0 302.422 1.319 50 30 DDEARO CCN(C[C@@H](C)C#N)C(=O)C[NH2+][C@@H](CCO)C1CCCCC1 ZINC000095466617 407213900 /nfs/dbraw/zinc/21/39/00/407213900.db2.gz CEJJUNSLIYVFGE-HOCLYGCPSA-N 1 0 309.454 1.915 50 30 DDEARO CC#CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCCCC1 ZINC000241157229 407910108 /nfs/dbraw/zinc/91/01/08/407910108.db2.gz JVXQOSUNPWMVJO-HNNXBMFYSA-N 1 0 316.405 1.157 50 30 DDEARO C=C(Br)CN1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000162249266 408682054 /nfs/dbraw/zinc/68/20/54/408682054.db2.gz DDHZDBIFWBEOFZ-LBPRGKRZSA-N 1 0 316.243 1.133 50 30 DDEARO N#Cc1c[nH]c(C(=O)N2CCCO[C@H](C[NH+]3CCCC3)C2)c1 ZINC000299794380 410635417 /nfs/dbraw/zinc/63/54/17/410635417.db2.gz JCVDNRCDOKIYMX-CQSZACIVSA-N 1 0 302.378 1.213 50 30 DDEARO COCCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1 ZINC000670470003 484848504 /nfs/dbraw/zinc/84/85/04/484848504.db2.gz RPCGXHYDFDEGST-UHFFFAOYSA-N 1 0 322.474 1.635 50 30 DDEARO C=CC[N@H+]1CC[C@@H](CNC(=O)CC(=O)Nc2ccccc2C)C1 ZINC000065489137 518868051 /nfs/dbraw/zinc/86/80/51/518868051.db2.gz XBQLCDQAWYKKRD-HNNXBMFYSA-N 1 0 315.417 1.948 50 30 DDEARO C=CC[NH2+]C[C@@]1(O)CCCN(CCCc2ccccc2)C1=O ZINC000067674310 518950331 /nfs/dbraw/zinc/95/03/31/518950331.db2.gz NKKBACNFGUVIFA-SFHVURJKSA-N 1 0 302.418 1.748 50 30 DDEARO C[N@H+](CCCOc1ccccc1)CCC(=O)N(CC#N)CC#N ZINC000065605652 522784247 /nfs/dbraw/zinc/78/42/47/522784247.db2.gz MZXKIVUAPFRTSJ-UHFFFAOYSA-N 1 0 314.389 1.653 50 30 DDEARO CCS(=O)(=O)CCNC(N[C@@H](C)c1ccccc1)=[NH+]C1CC1 ZINC000095350502 696602949 /nfs/dbraw/zinc/60/29/49/696602949.db2.gz HYXRMGJUKBXNPE-ZDUSSCGKSA-N 1 0 323.462 1.880 50 30 DDEARO OCC#Cc1csc(C[NH2+]CCN2CCCC[C@@H]2CO)c1 ZINC000952964624 721528596 /nfs/dbraw/zinc/52/85/96/721528596.db2.gz OLFOLTDRROFBSJ-OAHLLOKOSA-N 1 0 308.447 1.028 50 30 DDEARO C[NH+](C)CCn1cc(NC(=O)CNc2ccc(C#N)cc2)cn1 ZINC000585146021 354816137 /nfs/dbraw/zinc/81/61/37/354816137.db2.gz NXACEFDPGJKMBY-UHFFFAOYSA-N 1 0 312.377 1.367 50 30 DDEARO C[C@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000168980894 291060330 /nfs/dbraw/zinc/06/03/30/291060330.db2.gz FKFADZGBTGFWPP-ONGXEEELSA-N 1 0 313.810 1.712 50 30 DDEARO C#CC(C)(C)OC[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022916859 182341337 /nfs/dbraw/zinc/34/13/37/182341337.db2.gz XZGLRFRLHWTUKS-SFHVURJKSA-N 1 0 316.445 1.594 50 30 DDEARO CC(C)(C)OC(=O)NCCNC(=[NH2+])NCCc1ccccn1 ZINC000071847227 184867565 /nfs/dbraw/zinc/86/75/65/184867565.db2.gz SKPVYXBYSHPFEQ-UHFFFAOYSA-N 1 0 307.398 1.053 50 30 DDEARO N#Cc1cccc(C[NH2+]C[C@@]2(N3CCOCC3)CCSC2)c1 ZINC000071825253 406847642 /nfs/dbraw/zinc/84/76/42/406847642.db2.gz KHMXFKZETJLFQD-KRWDZBQOSA-N 1 0 317.458 1.856 50 30 DDEARO CC(C)[N@H+](C)CC(=O)N1CCCN(c2ccccc2C#N)CC1 ZINC000071837359 406850557 /nfs/dbraw/zinc/85/05/57/406850557.db2.gz MBVXNLMNIJYRRS-UHFFFAOYSA-N 1 0 314.433 1.937 50 30 DDEARO COc1ccc(CCNC(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000075164682 406926077 /nfs/dbraw/zinc/92/60/77/406926077.db2.gz QDCJMTXGARBYQL-UHFFFAOYSA-N 1 0 315.417 1.636 50 30 DDEARO [NH2+]=C(NCc1ccnc(OC2CCCC2)c1)NC[C@@H]1CCCO1 ZINC000069737782 526800759 /nfs/dbraw/zinc/80/07/59/526800759.db2.gz BEDNDRFMBYTVCJ-HNNXBMFYSA-N 1 0 318.421 1.986 50 30 DDEARO COCC[NH+]=C(NCc1ccc(Cl)nc1)N[C@@H](C)COC ZINC000074577723 696414754 /nfs/dbraw/zinc/41/47/54/696414754.db2.gz AFQCBKIGDKWSEE-NSHDSACASA-N 1 0 314.817 1.452 50 30 DDEARO COCCC[NH+]=C(NCCOC)NCc1ccc(N(C)C)cc1 ZINC000089326547 696574351 /nfs/dbraw/zinc/57/43/51/696574351.db2.gz RGARQRAQLCTANB-UHFFFAOYSA-N 1 0 322.453 1.471 50 30 DDEARO CC[NH+]=C(NCCC1CCN(C(C)=O)CC1)NCC1(C)COC1 ZINC000097021907 185398545 /nfs/dbraw/zinc/39/85/45/185398545.db2.gz DSRLTQDRHYXMAS-UHFFFAOYSA-N 1 0 324.469 1.227 50 30 DDEARO CCC[NH+]=C(NC[C@@H]1CCN(CC(F)(F)F)C1)NC1CC1 ZINC000073502478 353255118 /nfs/dbraw/zinc/25/51/18/353255118.db2.gz ABSPNAKRMCIMBP-NSHDSACASA-N 1 0 306.376 1.978 50 30 DDEARO CC[NH+]=C(NC[C@H](C[C@@H](C)O)c1ccccc1)N1CCOCC1 ZINC000097227866 353917682 /nfs/dbraw/zinc/91/76/82/353917682.db2.gz YQNHSNHXOQZQLM-WBVHZDCISA-N 1 0 319.449 1.839 50 30 DDEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(Cl)c2C)n1 ZINC000006812753 181393485 /nfs/dbraw/zinc/39/34/85/181393485.db2.gz IBTQESBGFHZRBM-UHFFFAOYSA-N 1 0 321.768 1.936 50 30 DDEARO C=CC[C@]1(CO)CCCN(C(=O)C2CC[NH+](CCOC)CC2)C1 ZINC000091706729 193094940 /nfs/dbraw/zinc/09/49/40/193094940.db2.gz FJOLAJFSYGDXCX-SFHVURJKSA-N 1 0 324.465 1.522 50 30 DDEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 ZINC000069452142 406715841 /nfs/dbraw/zinc/71/58/41/406715841.db2.gz BLGMUPSPKMBQCJ-HNNXBMFYSA-N 1 0 315.421 1.236 50 30 DDEARO CN(C)c1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)cn1 ZINC000072130758 406873926 /nfs/dbraw/zinc/87/39/26/406873926.db2.gz HRTSIQJHAQCFRV-UHFFFAOYSA-N 1 0 308.389 1.651 50 30 DDEARO CCCCC12CN3CC(C[N@H+](C1)CC3)C2=NNC(=S)NC ZINC000020123685 406886752 /nfs/dbraw/zinc/88/67/52/406886752.db2.gz IIIPFKWCMNHFTD-GHRIWEEISA-N 1 0 309.483 1.285 50 30 DDEARO N#Cc1cccnc1NC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000046479057 407061199 /nfs/dbraw/zinc/06/11/99/407061199.db2.gz IIKCJCDIIMLONM-QGZVFWFLSA-N 1 0 308.385 1.784 50 30 DDEARO C=CCn1cc(C[NH2+]CCn2c(C)cc(C)nc2=O)c(C)n1 ZINC000055074475 407193418 /nfs/dbraw/zinc/19/34/18/407193418.db2.gz PWHWCGNMBPXKQP-UHFFFAOYSA-N 1 0 301.394 1.341 50 30 DDEARO N#Cc1cc(S(=O)(=O)NC[C@H]([NH3+])c2ccccc2)ccc1F ZINC000095350135 407207291 /nfs/dbraw/zinc/20/72/91/407207291.db2.gz WXOQFTXLRWMBRB-HNNXBMFYSA-N 1 0 319.361 1.676 50 30 DDEARO CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2C[NH+]3CCC2CC3)cc1 ZINC000065406314 407242784 /nfs/dbraw/zinc/24/27/84/407242784.db2.gz BPULHEPJPMSKHG-KRWDZBQOSA-N 1 0 312.413 1.633 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)N(C)C[C@@H]2CCCC[C@H]2O)CC1 ZINC000096499762 407273569 /nfs/dbraw/zinc/27/35/69/407273569.db2.gz VGMZGRFACXBPKE-GOEBONIOSA-N 1 0 309.454 1.829 50 30 DDEARO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[NH2+][C@H](C)[C@H](C)n1cccn1 ZINC000106790183 407360634 /nfs/dbraw/zinc/36/06/34/407360634.db2.gz MLEGWSFLHKYARA-ORIJERBGSA-N 1 0 305.426 1.865 50 30 DDEARO CC[C@H]1CN(c2nnc(C)c(C)c2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906105 407365476 /nfs/dbraw/zinc/36/54/76/407365476.db2.gz QSORTSHQZKWJIH-FZMZJTMJSA-N 1 0 303.410 1.247 50 30 DDEARO C=CCC[C@H](O)C[NH+]1CCN(c2cc(C3(C)CC3)[nH]n2)CC1 ZINC000170599798 407447098 /nfs/dbraw/zinc/44/70/98/407447098.db2.gz FBRXBRQIEXTLEB-AWEZNQCLSA-N 1 0 304.438 1.910 50 30 DDEARO N#Cc1cccc(C(=O)N[C@@H]([C@H]2C[C@H](O)C2)C2CC[NH2+]CC2)c1 ZINC000244695578 407930230 /nfs/dbraw/zinc/93/02/30/407930230.db2.gz JPBDQXFTMMEULO-BRWVUGGUSA-N 1 0 313.401 1.427 50 30 DDEARO CN(C)C(=[NH+]Cc1ccc(Cn2ccccc2=O)cc1)N(C)C ZINC000252481812 222245420 /nfs/dbraw/zinc/24/54/20/222245420.db2.gz CSZQTHGZVVOFNE-UHFFFAOYSA-N 1 0 312.417 1.876 50 30 DDEARO N#Cc1c[nH]c(C(=O)N2CCC([NH+]3CCSCC3)CC2)c1 ZINC000426523319 419498654 /nfs/dbraw/zinc/49/86/54/419498654.db2.gz BUUMXRRMQIKZGA-UHFFFAOYSA-N 1 0 304.419 1.540 50 30 DDEARO C[C@H]([NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C)c1ccc(C#N)cc1 ZINC000107058691 290018781 /nfs/dbraw/zinc/01/87/81/290018781.db2.gz YBKNYUMIVUXZMD-HEHGZKQESA-N 1 0 321.446 1.879 50 30 DDEARO N#Cc1cc(F)cc(C(=O)NCC[N@H+]2CCCC[C@@H]2CO)c1 ZINC000670439986 484830366 /nfs/dbraw/zinc/83/03/66/484830366.db2.gz PJUKSLHHRDBANZ-OAHLLOKOSA-N 1 0 305.353 1.274 50 30 DDEARO CC[NH+](CC)CCOS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000002892024 520693825 /nfs/dbraw/zinc/69/38/25/520693825.db2.gz APSSVKAWSGYEKQ-UHFFFAOYSA-N 1 0 316.379 1.950 50 30 DDEARO C[C@H](CNC(=[NH+]C[C@@H]1CCCO1)N1CCCC1)Cn1cccn1 ZINC000089895880 696580280 /nfs/dbraw/zinc/58/02/80/696580280.db2.gz HDIHUFMHPBOURY-CVEARBPZSA-N 1 0 319.453 1.740 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)N[C@@H](C)C(=O)NC(C)(C)C)CC1 ZINC000072270229 191092177 /nfs/dbraw/zinc/09/21/77/191092177.db2.gz KPQVEFJAHVMXNC-LBPRGKRZSA-N 1 0 310.442 1.239 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000072285268 191105670 /nfs/dbraw/zinc/10/56/70/191105670.db2.gz SYZZXNCAUVWDPZ-ZFWWWQNUSA-N 1 0 319.430 1.724 50 30 DDEARO COc1ccc2c(c1)CCC[C@H]2CNC(=[NH2+])N1CCOCC1 ZINC000164310325 186155644 /nfs/dbraw/zinc/15/56/44/186155644.db2.gz LMBSBMQTSNVDAE-AWEZNQCLSA-N 1 0 303.406 1.762 50 30 DDEARO COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1C ZINC000004309960 181095829 /nfs/dbraw/zinc/09/58/29/181095829.db2.gz KNDHOIBDLWZUMO-UHFFFAOYSA-O 1 0 302.310 1.838 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(O)cc1 ZINC000019790202 182149333 /nfs/dbraw/zinc/14/93/33/182149333.db2.gz WCZRDVJQELOLHU-CQSZACIVSA-N 1 0 304.346 1.238 50 30 DDEARO [NH2+]=C(NCCCNc1ccc(C(F)(F)F)cn1)NC1CC1 ZINC000058289331 184100210 /nfs/dbraw/zinc/10/02/10/184100210.db2.gz OAECPOROJDKCQE-UHFFFAOYSA-N 1 0 301.316 1.969 50 30 DDEARO CCCCNC(=[NH2+])NCCc1ccc(OC)c(OC)c1OC ZINC000070020586 406803233 /nfs/dbraw/zinc/80/32/33/406803233.db2.gz JMDZQPIPJUQQGN-UHFFFAOYSA-N 1 0 309.410 1.959 50 30 DDEARO N#Cc1ccsc1NC(=O)CC[NH+]1CCC(C(N)=O)CC1 ZINC000012791430 406852853 /nfs/dbraw/zinc/85/28/53/406852853.db2.gz LBQGEWRTFFRAKS-UHFFFAOYSA-N 1 0 306.391 1.146 50 30 DDEARO C[NH+](C)CC(C)(C)CN1CCN(c2cccc(C#N)n2)CC1 ZINC000065383036 407242820 /nfs/dbraw/zinc/24/28/20/407242820.db2.gz XZQFUJVRJDTPHQ-UHFFFAOYSA-N 1 0 301.438 1.663 50 30 DDEARO N#Cc1c(N2CC[NH+](C[C@H]3CCOC3)CC2)nc2ccccn12 ZINC000096501127 407273466 /nfs/dbraw/zinc/27/34/66/407273466.db2.gz PCYCHLKUNVCRNI-CQSZACIVSA-N 1 0 311.389 1.364 50 30 DDEARO C[N@@H+]1CCCNC(=O)C12CCN(Cc1ccccc1C#N)CC2 ZINC000097528036 407299458 /nfs/dbraw/zinc/29/94/58/407299458.db2.gz KWAVOJOHMBMCQU-UHFFFAOYSA-N 1 0 312.417 1.345 50 30 DDEARO N#Cc1nccnc1N1CC[N@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000097657302 407300879 /nfs/dbraw/zinc/30/08/79/407300879.db2.gz LOKABVVXEAAFJS-OAHLLOKOSA-N 1 0 309.373 1.031 50 30 DDEARO CCNC(NC[C@H](c1cccc(F)c1)N1CCOCC1)=[NH+]CC ZINC000170610631 407454778 /nfs/dbraw/zinc/45/47/78/407454778.db2.gz YMGIWDQVFBHVOS-MRXNPFEDSA-N 1 0 322.428 1.774 50 30 DDEARO N#Cc1nccnc1N1CC[N@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000225334305 407580402 /nfs/dbraw/zinc/58/04/02/407580402.db2.gz LOKABVVXEAAFJS-HNNXBMFYSA-N 1 0 309.373 1.031 50 30 DDEARO C[C@@H]1C[N@H+](C)CC[C@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1 ZINC000252512576 408804072 /nfs/dbraw/zinc/80/40/72/408804072.db2.gz SLQLAGOZNCAIEM-ZIAGYGMSSA-N 1 0 318.425 1.991 50 30 DDEARO CCN(CC)C(=O)c1ccc(CNC(=[NH2+])N2CCOCC2)cc1 ZINC000252497228 222245608 /nfs/dbraw/zinc/24/56/08/222245608.db2.gz QBWBDHFVSNMUDG-UHFFFAOYSA-N 1 0 318.421 1.316 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCc1c(C)onc1C(=O)OC ZINC000426409439 419463927 /nfs/dbraw/zinc/46/39/27/419463927.db2.gz PXNMTWNBCNOZAU-UHFFFAOYSA-N 1 0 323.378 1.298 50 30 DDEARO C[NH+](C)CCNc1ncccc1CNC(=O)c1cc(C#N)c[nH]1 ZINC000084058546 483988209 /nfs/dbraw/zinc/98/82/09/483988209.db2.gz IICVWYRVVOKUOO-UHFFFAOYSA-N 1 0 312.377 1.185 50 30 DDEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)NC)nn2Cc2ccccc2)C1 ZINC000014742227 696056101 /nfs/dbraw/zinc/05/61/01/696056101.db2.gz QQINGHIAEAHPAW-HNNXBMFYSA-N 1 0 324.428 1.924 50 30 DDEARO C[NH+]=C(NCC1(O)CCOCC1)N[C@H]1CCc2ccccc2C1 ZINC000095397519 696603199 /nfs/dbraw/zinc/60/31/99/696603199.db2.gz WIGWLAHXRJPXSA-INIZCTEOSA-N 1 0 317.433 1.250 50 30 DDEARO C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1CCN(C(=O)c2ccccc2)C1 ZINC000097022000 696604740 /nfs/dbraw/zinc/60/47/40/696604740.db2.gz LSNWBMMHBOPINR-NWANDNLSSA-N 1 0 300.406 1.475 50 30 DDEARO N#Cc1cccc(S(=O)(=O)N2CC[C@H]([NH+]3CCCCC3)C2)c1 ZINC000264594399 204017126 /nfs/dbraw/zinc/01/71/26/204017126.db2.gz MDZFDVUBAMODON-HNNXBMFYSA-N 1 0 319.430 1.807 50 30 DDEARO Cn1cc(CCC[N@@H+]2CCCN(c3ncccc3C#N)CC2)cn1 ZINC000071825443 406847768 /nfs/dbraw/zinc/84/77/68/406847768.db2.gz DXWSGGVXPAFLCX-UHFFFAOYSA-N 1 0 324.432 1.832 50 30 DDEARO C[C@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H]1COc2ccccc21 ZINC000096502763 407273357 /nfs/dbraw/zinc/27/33/57/407273357.db2.gz PSRGNWQFNNXRNA-QITLCBANSA-N 1 0 313.401 1.949 50 30 DDEARO CC[C@@H](CO)[NH+]1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000097144988 407282917 /nfs/dbraw/zinc/28/29/17/407282917.db2.gz FSCRKLJYTPOECW-ZDUSSCGKSA-N 1 0 304.350 1.359 50 30 DDEARO C[NH+]=C(NCc1nc(C)cs1)N[C@H]1CCN(C(=O)C(C)C)C1 ZINC000097229934 407288493 /nfs/dbraw/zinc/28/84/93/407288493.db2.gz ALFVXTQOEQXRFZ-LBPRGKRZSA-N 1 0 323.466 1.373 50 30 DDEARO CCNC(NC[C@@H](c1cccc(F)c1)N1CCOCC1)=[NH+]CC ZINC000170610628 221744958 /nfs/dbraw/zinc/74/49/58/221744958.db2.gz YMGIWDQVFBHVOS-INIZCTEOSA-N 1 0 322.428 1.774 50 30 DDEARO C#CCN1CCCC[C@@H]1C(=O)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000229593820 275382554 /nfs/dbraw/zinc/38/25/54/275382554.db2.gz SMHYKYFBDQUIMX-IAGOWNOFSA-N 1 0 303.450 1.561 50 30 DDEARO CCC(CC)[C@H]1CCN(C(NCCS(C)(=O)=O)=[NH+]C)C1 ZINC000095407165 278611026 /nfs/dbraw/zinc/61/10/26/278611026.db2.gz YSQUZQOEWQJJCS-ZDUSSCGKSA-N 1 0 303.472 1.365 50 30 DDEARO CCC(=O)N1CC[C@@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@H](C)C1 ZINC000084718243 484000017 /nfs/dbraw/zinc/00/00/17/484000017.db2.gz ZRRCVHFTWGAMHH-MLGOLLRUSA-N 1 0 302.422 1.942 50 30 DDEARO Cn1nnc(CNC(=O)[C@H]2CCC[N@@H+]2Cc2ccccc2)n1 ZINC000328587589 484419206 /nfs/dbraw/zinc/41/92/06/484419206.db2.gz CJIADCDBZQJWSY-CYBMUJFWSA-N 1 0 300.366 1.331 50 30 DDEARO Cc1cc(N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)cc[nH+]1 ZINC000426399124 533894289 /nfs/dbraw/zinc/89/42/89/533894289.db2.gz ZCBPHDZPWFRKBG-UHFFFAOYSA-N 1 0 309.373 1.942 50 30 DDEARO C[NH+]=C(NCCc1ccccn1)NCc1ccc2c(c1)OCO2 ZINC000078808844 696455967 /nfs/dbraw/zinc/45/59/67/696455967.db2.gz DRVZHZOGFNNRFZ-UHFFFAOYSA-N 1 0 312.373 1.718 50 30 DDEARO C[NH+]=C(NCC1(O)CCOCC1)N[C@@H]1CCc2ccccc2C1 ZINC000095397518 696603250 /nfs/dbraw/zinc/60/32/50/696603250.db2.gz WIGWLAHXRJPXSA-MRXNPFEDSA-N 1 0 317.433 1.250 50 30 DDEARO N#Cc1ccccc1C(=O)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000082134147 192361173 /nfs/dbraw/zinc/36/11/73/192361173.db2.gz OLCWBJJGDGDZAR-UHFFFAOYSA-N 1 0 313.401 1.743 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)NCC(C)(C)[C@@H](O)C(C)C)CC1 ZINC000095436902 185365186 /nfs/dbraw/zinc/36/51/86/185365186.db2.gz KUAZCWMSYZAOHL-HNNXBMFYSA-N 1 0 311.470 1.979 50 30 DDEARO CCCNC(=[NH2+])NCCNC(=O)c1ccc(C(F)(F)F)cc1 ZINC000075127876 353349788 /nfs/dbraw/zinc/34/97/88/353349788.db2.gz NDDUTYXPQPKOIA-UHFFFAOYSA-N 1 0 316.327 1.750 50 30 DDEARO C[NH+]=C(NCCCN1CCOCC1)NCCc1ccccc1F ZINC000075583282 353369354 /nfs/dbraw/zinc/36/93/54/353369354.db2.gz BHJRWGDYJFZWMT-UHFFFAOYSA-N 1 0 322.428 1.256 50 30 DDEARO C=CCNC(=O)[C@H](C)[NH2+]C[C@H]1CCO[C@@H]1c1cnn(CC)c1 ZINC000089305915 353764514 /nfs/dbraw/zinc/76/45/14/353764514.db2.gz WQTVQOGSBHACCN-GUTXKFCHSA-N 1 0 306.410 1.261 50 30 DDEARO CCN(C[C@@H](C)C#N)C(=O)CN1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000195530714 201399720 /nfs/dbraw/zinc/39/97/20/201399720.db2.gz OQASWNIAKYPRDG-JKSUJKDBSA-N 1 0 306.454 1.555 50 30 DDEARO CN(C)C(=[NH+]C[C@H]1CC(=O)N(Cc2ccccc2)C1)N(C)C ZINC000195546360 201406471 /nfs/dbraw/zinc/40/64/71/201406471.db2.gz PWCGFXPOPAIMJC-OAHLLOKOSA-N 1 0 302.422 1.514 50 30 DDEARO N#Cc1c[nH]c(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+]2CCCCC2)c1 ZINC000223753893 407571158 /nfs/dbraw/zinc/57/11/58/407571158.db2.gz FKUZMKHTGNNKSX-SLBVQIDZSA-N 1 0 314.389 1.258 50 30 DDEARO N#Cc1ccc(C[NH2+]C[C@]2(N3CCOCC3)CCSC2)cc1 ZINC000071825250 406847142 /nfs/dbraw/zinc/84/71/42/406847142.db2.gz VUYOPGREERMVQL-QGZVFWFLSA-N 1 0 317.458 1.856 50 30 DDEARO [NH2+]=C(NCCCn1nc2ccccn2c1=O)NC1CCCCC1 ZINC000071847250 406852775 /nfs/dbraw/zinc/85/27/75/406852775.db2.gz VSUCGXIHSBOMAX-UHFFFAOYSA-N 1 0 316.409 1.123 50 30 DDEARO N#Cc1c(N)nc2c(c1-c1cc(C#CCO)cs1)C[C@H]([NH3+])CC2 ZINC000071762325 406842471 /nfs/dbraw/zinc/84/24/71/406842471.db2.gz XVHAHAYYEWHZGJ-LLVKDONJSA-N 1 0 324.409 1.424 50 30 DDEARO N#Cc1ccccc1C(=O)N1CCC[C@](O)(C[NH+]2CCCC2)C1 ZINC000077390805 406989298 /nfs/dbraw/zinc/98/92/98/406989298.db2.gz CCUHUWMNCHZJLG-SFHVURJKSA-N 1 0 313.401 1.621 50 30 DDEARO C#CCNC(=O)N1CCC(CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000096455559 407269041 /nfs/dbraw/zinc/26/90/41/407269041.db2.gz GXHCLROZFTXYQG-GASCZTMLSA-N 1 0 307.438 1.541 50 30 DDEARO CC[C@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC[NH2+]1 ZINC000067446791 407273731 /nfs/dbraw/zinc/27/37/31/407273731.db2.gz LUKKKHNEKJIPMN-INIZCTEOSA-N 1 0 300.402 1.633 50 30 DDEARO COCC[N@@H+]1CCC[C@H](CNC(=O)c2cc(F)cc(C#N)c2)C1 ZINC000067840488 407286077 /nfs/dbraw/zinc/28/60/77/407286077.db2.gz BMBWXEVAQZDVDS-CYBMUJFWSA-N 1 0 319.380 1.786 50 30 DDEARO C[C@@H]1C[C@H]1[NH+]=C(NCCc1cccs1)NCC(=O)N(C)C ZINC000195536090 407464902 /nfs/dbraw/zinc/46/49/02/407464902.db2.gz ILFBWPRTVJUKRD-DGCLKSJQSA-N 1 0 308.451 1.322 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]([C@H](C)[NH3+])C1 ZINC000226943115 280760320 /nfs/dbraw/zinc/76/03/20/280760320.db2.gz TXYIXURMRFUECX-GXTWGEPZSA-N 1 0 307.419 1.615 50 30 DDEARO C=CCn1cc(-c2cn(CCC[NH+]3CCOCC3)nn2)cn1 ZINC000092066503 519275175 /nfs/dbraw/zinc/27/51/75/519275175.db2.gz QVVAMBGQBFDPDQ-UHFFFAOYSA-N 1 0 302.382 1.050 50 30 DDEARO [NH2+]=C(NC[C@@H]1CCCO1)NCC1(c2ccccc2)CCOCC1 ZINC000095393744 696603208 /nfs/dbraw/zinc/60/32/08/696603208.db2.gz ZDLPYNBJRZPIRU-INIZCTEOSA-N 1 0 317.433 1.818 50 30 DDEARO C[N@H+](Cc1ccc(C#N)cc1)C1CN(c2ccc3nncn3n2)C1 ZINC000585592742 773683842 /nfs/dbraw/zinc/68/38/42/773683842.db2.gz PZKKSCHIZYGWBD-UHFFFAOYSA-N 1 0 319.372 1.317 50 30 DDEARO C#CCCC1(CCC(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)N=N1 ZINC000952880319 775632345 /nfs/dbraw/zinc/63/23/45/775632345.db2.gz FMWDLQQTTDFLEG-HNNXBMFYSA-N 1 0 318.421 1.523 50 30 DDEARO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(C#N)[nH]1 ZINC000095433587 185364159 /nfs/dbraw/zinc/36/41/59/185364159.db2.gz USSIPFUNBMNRGW-UHFFFAOYSA-N 1 0 321.384 1.962 50 30 DDEARO COCC[NH+]=C(NCCc1ccccn1)N[C@H](C)[C@@H]1CCCO1 ZINC000075583074 353369391 /nfs/dbraw/zinc/36/93/91/353369391.db2.gz ZXJFWRABOKRIJI-ZBFHGGJFSA-N 1 0 320.437 1.373 50 30 DDEARO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)c1cncnc1N ZINC000194175384 354292987 /nfs/dbraw/zinc/29/29/87/354292987.db2.gz ULLOBYOUBAAOLB-UHFFFAOYSA-N 1 0 324.388 1.134 50 30 DDEARO C=CCOC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020707295 182243113 /nfs/dbraw/zinc/24/31/13/182243113.db2.gz MVSZZGFTGMCPDL-OAHLLOKOSA-N 1 0 306.406 1.381 50 30 DDEARO C#CCNC(=O)C[NH+]1CCC(Cc2ccccc2OC)CC1 ZINC000069535284 406731508 /nfs/dbraw/zinc/73/15/08/406731508.db2.gz BYIURQCIZDULJZ-UHFFFAOYSA-N 1 0 300.402 1.699 50 30 DDEARO C=C(C)C[NH2+]C[C@@]1(O)CCCN(Cc2ccc(F)cc2)C1=O ZINC000012456639 406845468 /nfs/dbraw/zinc/84/54/68/406845468.db2.gz IZOPMVMLSMQIHE-KRWDZBQOSA-N 1 0 306.381 1.845 50 30 DDEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CC[NH+](CC2CC2)CC1 ZINC000055668596 407206264 /nfs/dbraw/zinc/20/62/64/407206264.db2.gz XFSJUQBXQGWDTB-AWEZNQCLSA-N 1 0 313.401 1.880 50 30 DDEARO CNC(=O)[C@@H]1CCC[N@@H+]1CCC(=O)Nc1ccccc1C#N ZINC000067744693 407282409 /nfs/dbraw/zinc/28/24/09/407282409.db2.gz FLHVDISMJHSAND-AWEZNQCLSA-N 1 0 300.362 1.097 50 30 DDEARO CN1CC[N@H+](C)C[C@@H]1CNc1ccc(Br)cc1C#N ZINC000108389871 407385574 /nfs/dbraw/zinc/38/55/74/407385574.db2.gz UQPFRMKOJVIRCK-ZDUSSCGKSA-N 1 0 323.238 1.978 50 30 DDEARO N#C[C@H](NC(=O)[C@H]1CC[N@@H+](C2CCCCC2)C1)[C@H]1CCOC1 ZINC000252477781 408794935 /nfs/dbraw/zinc/79/49/35/408794935.db2.gz VLQIWXORBYFCDE-DZKIICNBSA-N 1 0 305.422 1.686 50 30 DDEARO CCN1CC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O ZINC000299787030 410627568 /nfs/dbraw/zinc/62/75/68/410627568.db2.gz ORFCSTJXGUEHHP-UHFFFAOYSA-N 1 0 314.429 1.863 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCc1noc([C@@H]2CCCO2)n1 ZINC000426618041 419519547 /nfs/dbraw/zinc/51/95/47/419519547.db2.gz ANBCOQHWMMYIEM-VIFPVBQESA-N 1 0 322.394 1.450 50 30 DDEARO CC(C)C[N@@H+]1CCO[C@@H](COC(=O)c2cc(C#N)cn2C)C1 ZINC000084544284 483997871 /nfs/dbraw/zinc/99/78/71/483997871.db2.gz GFRVHBQXIURNEI-CQSZACIVSA-N 1 0 305.378 1.410 50 30 DDEARO COC[C@@H](C)NC(=[NH2+])NC[C@H]1CCN(c2ccccc2OC)C1 ZINC000072272556 191095630 /nfs/dbraw/zinc/09/56/30/191095630.db2.gz OERJUZNQVDISLE-ZIAGYGMSSA-N 1 0 320.437 1.461 50 30 DDEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2OC(F)F)c1 ZINC000003564411 181035340 /nfs/dbraw/zinc/03/53/40/181035340.db2.gz WLBFGXHUHMTFFN-UHFFFAOYSA-O 1 0 322.291 1.313 50 30 DDEARO CCn1cc(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)cc1C#N ZINC000584886753 354790528 /nfs/dbraw/zinc/79/05/28/354790528.db2.gz VINNVDBIHXGGDP-IRXDYDNUSA-N 1 0 302.422 1.411 50 30 DDEARO C=CCNC(=O)C[N@H+]1CCC[C@H](C(=O)Nc2ccc(C)cn2)C1 ZINC000080926739 192203898 /nfs/dbraw/zinc/20/38/98/192203898.db2.gz VZXZMSNYNBDCTI-AWEZNQCLSA-N 1 0 316.405 1.343 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1F ZINC000019882025 182160087 /nfs/dbraw/zinc/16/00/87/182160087.db2.gz LIEUEIUGKSWHMT-CQSZACIVSA-N 1 0 306.337 1.672 50 30 DDEARO C#CCOC[C@@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020707349 182243024 /nfs/dbraw/zinc/24/30/24/182243024.db2.gz PRHGVERKFQWASL-INIZCTEOSA-N 1 0 322.836 1.781 50 30 DDEARO COCC[N@@H+]1CCN(CCOc2ccccc2C#N)C[C@@H]1C ZINC000070020638 406804346 /nfs/dbraw/zinc/80/43/46/406804346.db2.gz VYHISNWXDXEOPP-HNNXBMFYSA-N 1 0 303.406 1.590 50 30 DDEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(Cc3ccccc3)CC2)n1 ZINC000012652585 406849919 /nfs/dbraw/zinc/84/99/19/406849919.db2.gz SVHGBTZSQAYZDK-UHFFFAOYSA-N 1 0 324.432 1.857 50 30 DDEARO N#Cc1ccc(N2CC[C@H](N3CCC[N@@H+](C4CC4)CC3)C2=O)cc1 ZINC000071911895 406866358 /nfs/dbraw/zinc/86/63/58/406866358.db2.gz YJGAEMWBYWNADO-SFHVURJKSA-N 1 0 324.428 1.834 50 30 DDEARO Cc1cc(C)n(C[C@H](C)CNC(=[NH2+])NCCc2ccccn2)n1 ZINC000072272512 406877002 /nfs/dbraw/zinc/87/70/02/406877002.db2.gz JBXFZRGUIRQRCK-CYBMUJFWSA-N 1 0 314.437 1.678 50 30 DDEARO CCSc1nc(N2CCOCC2)c2c(c1C#N)CCN(C)C2 ZINC000020625072 406887852 /nfs/dbraw/zinc/88/78/52/406887852.db2.gz KCSKYCKKYJZZQF-UHFFFAOYSA-N 1 0 318.446 1.890 50 30 DDEARO N#Cc1ccnc(N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)c1 ZINC000029447397 406923905 /nfs/dbraw/zinc/92/39/05/406923905.db2.gz TVBOVNAQCVCLNT-QGZVFWFLSA-N 1 0 308.385 1.809 50 30 DDEARO COc1cc(C#N)ccc1OCC(=O)N1CC[NH+](C(C)C)CC1 ZINC000047446720 407074410 /nfs/dbraw/zinc/07/44/10/407074410.db2.gz WVIRMLFFDQSEHC-UHFFFAOYSA-N 1 0 317.389 1.498 50 30 DDEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(c3ccccc3)CC2)n1 ZINC000054201840 407180427 /nfs/dbraw/zinc/18/04/27/407180427.db2.gz QEWWMXJZKARNDS-UHFFFAOYSA-N 1 0 310.405 1.862 50 30 DDEARO N#Cc1ccc(C[NH+]2CCC3(CC2)NC(=O)[C@H]2CCCCN23)cc1 ZINC000096429884 407265048 /nfs/dbraw/zinc/26/50/48/407265048.db2.gz AOHSPMSSYDKYKC-QGZVFWFLSA-N 1 0 324.428 1.835 50 30 DDEARO C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)c1ccc(C#N)cc1 ZINC000127510756 407439570 /nfs/dbraw/zinc/43/95/70/407439570.db2.gz AEOHNCHTMYWSMN-NEPJUHHUSA-N 1 0 300.362 1.609 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H]([C@@H](C)[NH3+])C1 ZINC000227925995 407639733 /nfs/dbraw/zinc/63/97/33/407639733.db2.gz JIJYINILJGHBED-OCCSQVGLSA-N 1 0 307.419 1.615 50 30 DDEARO CN(C)C(=[NH+]C(=Nc1ccccc1)N1CCOCC1)N(C)C ZINC000257358758 222250731 /nfs/dbraw/zinc/25/07/31/222250731.db2.gz WFCFSHCJSPZYIR-UHFFFAOYSA-N 1 0 303.410 1.486 50 30 DDEARO C=CCn1c(S[C@H](C)C(=O)OC)nnc1C1CC[NH2+]CC1 ZINC000426578549 419511839 /nfs/dbraw/zinc/51/18/39/419511839.db2.gz GLVMCHOVNIGAIS-SNVBAGLBSA-N 1 0 310.423 1.585 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCC[C@@H]([C@H](C)[NH3+])C2)c1C#N ZINC000272568646 281250911 /nfs/dbraw/zinc/25/09/11/281250911.db2.gz KVEYPKMAZCWTQP-QWHCGFSZSA-N 1 0 307.419 1.615 50 30 DDEARO CCCN(CC#Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)CC[C@H]1O ZINC000020543223 521524612 /nfs/dbraw/zinc/52/46/12/521524612.db2.gz WJBGISSEPNCIGN-QZTJIDSGSA-N 1 0 314.429 1.589 50 30 DDEARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cccc(CC#N)c2)C1 ZINC000069666020 523868400 /nfs/dbraw/zinc/86/84/00/523868400.db2.gz QOAAKIYMCOMBSR-OAHLLOKOSA-N 1 0 301.390 1.451 50 30 DDEARO C#CCNC(=[NH+]C1CC1)N(C)CCOc1ccc(OC)cc1 ZINC000078813545 696455988 /nfs/dbraw/zinc/45/59/88/696455988.db2.gz PETFGVJZRXNREV-UHFFFAOYSA-N 1 0 301.390 1.747 50 30 DDEARO COCCC[NH+]=C(NCc1cc(OC)ccc1OC)NC1CC1 ZINC000095948126 696603459 /nfs/dbraw/zinc/60/34/59/696603459.db2.gz HTBVRUNYJVDFBW-UHFFFAOYSA-N 1 0 321.421 1.938 50 30 DDEARO CC(C)(C)OC(=O)N1CC(O)(C[NH2+]Cc2cccc(C#N)c2)C1 ZINC000585117071 771950290 /nfs/dbraw/zinc/95/02/90/771950290.db2.gz QEUPOFLBEBUWLS-UHFFFAOYSA-N 1 0 317.389 1.630 50 30 DDEARO N#Cc1cc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)ccc1F ZINC000072277705 191097901 /nfs/dbraw/zinc/09/79/01/191097901.db2.gz MCOKBMGSBFXMMM-GFCCVEGCSA-N 1 0 309.366 1.166 50 30 DDEARO C[C@@H]1CCc2c(C#N)c(NC(=O)C[NH2+]CCN(C)C)sc2C1 ZINC000022039616 182305967 /nfs/dbraw/zinc/30/59/67/182305967.db2.gz RXBUCVNSYVNIQH-LLVKDONJSA-N 1 0 320.462 1.834 50 30 DDEARO Cc1nc2c(c(=O)n1C)CC[N@H+](Cc1ccccc1C#N)CC2 ZINC000065398317 184336322 /nfs/dbraw/zinc/33/63/22/184336322.db2.gz YZVSGVYCVFJIHN-UHFFFAOYSA-N 1 0 308.385 1.561 50 30 DDEARO COc1cc2c(cc1NC(=O)C[N+]1(C)CCOCC1)O[C@@H](C)C2 ZINC000001751999 406678048 /nfs/dbraw/zinc/67/80/48/406678048.db2.gz DAQXPURFULEAOM-LBPRGKRZSA-O 1 0 321.397 1.434 50 30 DDEARO N#Cc1cccc(CS(=O)(=O)N2CCC[N@@H+]3CCC[C@@H]3C2)c1 ZINC000070039772 406807403 /nfs/dbraw/zinc/80/74/03/406807403.db2.gz VLZNGOYAFQZIQJ-MRXNPFEDSA-N 1 0 319.430 1.558 50 30 DDEARO C=C(C)C[NH2+]C[C@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000011999484 406834642 /nfs/dbraw/zinc/83/46/42/406834642.db2.gz FDLDJJPHWOFONK-QGZVFWFLSA-N 1 0 324.371 1.984 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC[C@H]1[C@H](C)[NH3+] ZINC000226942968 407627243 /nfs/dbraw/zinc/62/72/43/407627243.db2.gz LQLSRZRMHUISBD-JSGCOSHPSA-N 1 0 307.419 1.757 50 30 DDEARO COc1ccccc1C1(CNC(=[NH2+])N2CCOCC2)CCC1 ZINC000183834834 408498299 /nfs/dbraw/zinc/49/82/99/408498299.db2.gz DWHHFWRJDKVWQU-UHFFFAOYSA-N 1 0 303.406 1.764 50 30 DDEARO COC[C@@H]1C[N@H+](Cc2ccccc2C#N)C[C@H]1C(=O)NC1CC1 ZINC000253401267 408815057 /nfs/dbraw/zinc/81/50/57/408815057.db2.gz FMOHJSKETLVROI-DOTOQJQBSA-N 1 0 313.401 1.531 50 30 DDEARO C[NH+]=C(NCc1ccco1)NCc1cccnc1OCCOC ZINC000065502940 523669370 /nfs/dbraw/zinc/66/93/70/523669370.db2.gz XCEOHCLACPCTHH-UHFFFAOYSA-N 1 0 318.377 1.565 50 30 DDEARO C[NH+]=C(NCc1nc(C2CC2)no1)NCc1ccc(Cl)cn1 ZINC000170596069 697347450 /nfs/dbraw/zinc/34/74/50/697347450.db2.gz FZXKGNHYDAOQDU-UHFFFAOYSA-N 1 0 320.784 1.861 50 30 DDEARO OCC#Cc1csc(C[N@@H+]2CCC[C@H](c3nnc[nH]3)C2)c1 ZINC000828644642 759731898 /nfs/dbraw/zinc/73/18/98/759731898.db2.gz QGSYMARHTLXYGS-ZDUSSCGKSA-N 1 0 302.403 1.590 50 30 DDEARO [NH2+]=C(NCc1ccnc(O[C@H]2CCOC2)c1)N1CCCCCC1 ZINC000097230347 353918251 /nfs/dbraw/zinc/91/82/51/353918251.db2.gz KVEJIZUIVFMZID-HNNXBMFYSA-N 1 0 318.421 1.940 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1 ZINC000019790300 182149354 /nfs/dbraw/zinc/14/93/54/182149354.db2.gz MBVCCQXSDOVWQV-AWEZNQCLSA-N 1 0 306.337 1.672 50 30 DDEARO C[C@@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000063194140 184277803 /nfs/dbraw/zinc/27/78/03/184277803.db2.gz HMLXZYDZLBYESF-IUODEOHRSA-N 1 0 307.419 1.590 50 30 DDEARO CCCC[NH+]=C(NCCc1ccccn1)N1CCC[C@H](O)C1 ZINC000069617333 184825306 /nfs/dbraw/zinc/82/53/06/184825306.db2.gz KDJGECFLAPWJOZ-INIZCTEOSA-N 1 0 304.438 1.827 50 30 DDEARO CNC(NCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)=[NH+]C ZINC000069350353 406699639 /nfs/dbraw/zinc/69/96/39/406699639.db2.gz FCUQAJNSWLKOGW-STQMWFEESA-N 1 0 318.421 1.231 50 30 DDEARO Cc1cc(C)n(C[C@@H](C)CNC(=[NH2+])NCCc2ccccn2)n1 ZINC000072272511 406877926 /nfs/dbraw/zinc/87/79/26/406877926.db2.gz JBXFZRGUIRQRCK-ZDUSSCGKSA-N 1 0 314.437 1.678 50 30 DDEARO CNC(=O)c1ccc(CNC(NCc2ccco2)=[NH+]C)cc1 ZINC000071799779 406843582 /nfs/dbraw/zinc/84/35/82/406843582.db2.gz IDUBFTHSJXIKEF-UHFFFAOYSA-N 1 0 300.362 1.504 50 30 DDEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000012421462 406844958 /nfs/dbraw/zinc/84/49/58/406844958.db2.gz IVQWHXMMQXBEET-NVXWUHKLSA-N 1 0 311.422 1.441 50 30 DDEARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000076058711 406952592 /nfs/dbraw/zinc/95/25/92/406952592.db2.gz RLGGYLSDWFHFHF-CJNGLKHVSA-N 1 0 321.446 1.706 50 30 DDEARO C=CCN(Cc1ccc(SC)cc1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000055392955 407202766 /nfs/dbraw/zinc/20/27/66/407202766.db2.gz OHCRYQQTCAPEJH-HIFRSBDPSA-N 1 0 306.431 1.646 50 30 DDEARO CC[NH+]1CCN(CCC(=O)N[C@@H](C#N)C2CCCCC2)CC1 ZINC000096451394 407268413 /nfs/dbraw/zinc/26/84/13/407268413.db2.gz QJEDSRNDFVBQHK-INIZCTEOSA-N 1 0 306.454 1.603 50 30 DDEARO C=CC[C@@H](C)[C@@H](C)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000097084254 407279706 /nfs/dbraw/zinc/27/97/06/407279706.db2.gz JJGGTQDZNRWCHA-HZPDHXFCSA-N 1 0 309.454 1.064 50 30 DDEARO N#Cc1ccc(C[N@@H+]2CCCO[C@H](CN3CCOCC3)C2)cc1 ZINC000215949924 407491334 /nfs/dbraw/zinc/49/13/34/407491334.db2.gz BHXPZBMSRYTHNO-GOSISDBHSA-N 1 0 315.417 1.481 50 30 DDEARO C[NH+]1CCN(c2ccc(C(=O)N3CCC[C@H](C#N)C3)cc2)CC1 ZINC000223009927 418562251 /nfs/dbraw/zinc/56/22/51/418562251.db2.gz CCJZVCDMSGXIMX-OAHLLOKOSA-N 1 0 312.417 1.814 50 30 DDEARO C[C@@](CO)([NH2+]CC(=O)NC1(C#N)CCCC1)C1CCCCC1 ZINC000077656698 337370915 /nfs/dbraw/zinc/37/09/15/337370915.db2.gz HAXDFVYNUWYPTJ-INIZCTEOSA-N 1 0 307.438 1.860 50 30 DDEARO C=CCN1CC[C@H]([C@H]([NH2+]CCOC)c2ccc(C#N)cc2)C1=O ZINC000096663708 185385351 /nfs/dbraw/zinc/38/53/51/185385351.db2.gz YTNTYDOFYJACOF-IAGOWNOFSA-N 1 0 313.401 1.870 50 30 DDEARO CC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)NC1CCCCC1 ZINC000095948118 221482016 /nfs/dbraw/zinc/48/20/16/221482016.db2.gz KNLPLNSZJDFDPT-LBPRGKRZSA-N 1 0 301.456 1.309 50 30 DDEARO CC[NH+](CC)CC(=O)N1CCCN(c2ncccc2C#N)CC1 ZINC000071829957 184858818 /nfs/dbraw/zinc/85/88/18/184858818.db2.gz LWAZVNPXFJHEEW-UHFFFAOYSA-N 1 0 315.421 1.334 50 30 DDEARO NC(=O)c1ccc[n+](CC(=O)NCc2ccc(Cl)cc2)c1 ZINC000001727015 406679113 /nfs/dbraw/zinc/67/91/13/406679113.db2.gz PPNDSNFTAGETCU-UHFFFAOYSA-O 1 0 304.757 1.043 50 30 DDEARO Cc1nc2n(n1)C[C@@H]([NH2+]Cc1cn3ccccc3c1C#N)CC2 ZINC000069966807 406796151 /nfs/dbraw/zinc/79/61/51/406796151.db2.gz YBGMOQDXBRSHIB-AWEZNQCLSA-N 1 0 306.373 1.816 50 30 DDEARO CC(C)[NH+]1CCN(C(=O)COc2ccc(CC#N)cc2)CC1 ZINC000071828386 406848347 /nfs/dbraw/zinc/84/83/47/406848347.db2.gz LAPZVERBSBTRHE-UHFFFAOYSA-N 1 0 301.390 1.684 50 30 DDEARO COC[C@@](C)(CC(=O)OC)[NH2+]CCOc1cccc(C#N)c1 ZINC000075105693 406921510 /nfs/dbraw/zinc/92/15/10/406921510.db2.gz IKJNQPNGBNVMGT-MRXNPFEDSA-N 1 0 306.362 1.495 50 30 DDEARO C#CCN1CCN(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC000089889782 407156461 /nfs/dbraw/zinc/15/64/61/407156461.db2.gz LSQRPDWYFSPKSV-MRXNPFEDSA-N 1 0 306.454 1.069 50 30 DDEARO COc1ccc(CNC(=[NH2+])N2CCOCC2)c(C(F)(F)F)c1 ZINC000095948359 407215915 /nfs/dbraw/zinc/21/59/15/407215915.db2.gz DCMMOLHSKSUYFN-UHFFFAOYSA-N 1 0 317.311 1.861 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2C[NH+]2CCCC2)cc1 ZINC000058343340 407220848 /nfs/dbraw/zinc/22/08/48/407220848.db2.gz RXQVBVGNPLKFIH-HNNXBMFYSA-N 1 0 319.430 1.807 50 30 DDEARO C[N@@H+]1CCC[C@H](N2CCN(c3nc4ccccn4c3C#N)CC2)C1 ZINC000096501082 407273288 /nfs/dbraw/zinc/27/32/88/407273288.db2.gz SMCPIXPVHFWVNC-HNNXBMFYSA-N 1 0 324.432 1.422 50 30 DDEARO CCC[N@@H+]1CC[C@@H](CNc2ccc(C#N)cc2S(N)(=O)=O)C1 ZINC000170601996 407448760 /nfs/dbraw/zinc/44/87/60/407448760.db2.gz GOGOPXAUWUQZFV-ZDUSSCGKSA-N 1 0 322.434 1.349 50 30 DDEARO N#Cc1ccccc1CSCCNC(=[NH2+])N1CCOCC1 ZINC000170908064 407550674 /nfs/dbraw/zinc/55/06/74/407550674.db2.gz UJRPRTKATRWRIP-UHFFFAOYSA-N 1 0 304.419 1.438 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N(CC[NH3+])Cc2ccccc2)cc1 ZINC000191928710 408509294 /nfs/dbraw/zinc/50/92/94/408509294.db2.gz PDQCOHNQSHGEHH-UHFFFAOYSA-N 1 0 315.398 1.708 50 30 DDEARO COC(=O)CN1CCC[C@@H](CNC(=O)c2c[nH]c(C#N)c2)C1 ZINC000328592123 418605816 /nfs/dbraw/zinc/60/58/16/418605816.db2.gz FLTPZEWLFGSEQP-NSHDSACASA-N 1 0 304.350 1.076 50 30 DDEARO COc1cc(C(=O)N2CCC[C@@](C)(C#N)C2)ccc1OCC[NH3+] ZINC000426369396 419451376 /nfs/dbraw/zinc/45/13/76/419451376.db2.gz TXOZWAWLFSNGTQ-KRWDZBQOSA-N 1 0 317.389 1.799 50 30 DDEARO C[C@H](C[NH+](C)C)[C@H]1CCCCN1S(=O)(=O)CCCC#N ZINC000585114901 422304801 /nfs/dbraw/zinc/30/48/01/422304801.db2.gz DWOHYCQVGDCRBE-ZIAGYGMSSA-N 1 0 301.456 1.672 50 30 DDEARO C=CC[C@@H]1[N@H+](CC(=O)N2CCN(C(C)=O)CC2)CCCC1(C)C ZINC000390835808 483982007 /nfs/dbraw/zinc/98/20/07/483982007.db2.gz YVMHJUHZWYHVLR-INIZCTEOSA-N 1 0 321.465 1.744 50 30 DDEARO CNC(=O)[C@]1(C)CCC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000670453129 484840141 /nfs/dbraw/zinc/84/01/41/484840141.db2.gz KHFGTPPEMQPUDT-GOSISDBHSA-N 1 0 300.402 1.379 50 30 DDEARO C=CCc1ccc(OC[C@@H](O)CN2CC[NH+](C)CC2)c(OC)c1 ZINC000019790796 519139142 /nfs/dbraw/zinc/13/91/42/519139142.db2.gz BWGHWPPNOVJTCK-INIZCTEOSA-N 1 0 320.433 1.411 50 30 DDEARO C#CCCC1(CCC(=O)N2CCOC[C@H]2[C@H]2CCC[N@H+]2C)N=N1 ZINC000952879999 775630993 /nfs/dbraw/zinc/63/09/93/775630993.db2.gz IRVMKCYJSSKYEN-CABCVRRESA-N 1 0 318.421 1.664 50 30 DDEARO C#CCCC1(CCC(=O)N2CCOC[C@@H]2[C@H]2CCC[N@H+]2C)N=N1 ZINC000952880005 775631253 /nfs/dbraw/zinc/63/12/53/775631253.db2.gz IRVMKCYJSSKYEN-HUUCEWRRSA-N 1 0 318.421 1.664 50 30 DDEARO CC(C)N1CC[C@@H]([N@H+](C)CCOc2cccc(C#N)c2)C1=O ZINC000095406535 185355885 /nfs/dbraw/zinc/35/58/85/185355885.db2.gz PGZWRMRKQIKWSW-MRXNPFEDSA-N 1 0 301.390 1.878 50 30 DDEARO N#Cc1ccc(OCC[NH+]2CCC(Cn3ccnn3)CC2)cc1 ZINC000155674773 186101739 /nfs/dbraw/zinc/10/17/39/186101739.db2.gz FMLDTYNFOOPHTQ-UHFFFAOYSA-N 1 0 311.389 1.941 50 30 DDEARO C=CCNC(=O)c1ccc(NC(=O)N(C)CC[NH+](C)C)cc1 ZINC000072309871 191119080 /nfs/dbraw/zinc/11/90/80/191119080.db2.gz JRPWZQBIFUZLOV-UHFFFAOYSA-N 1 0 304.394 1.628 50 30 DDEARO C[NH2+]C1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000237101506 202154397 /nfs/dbraw/zinc/15/43/97/202154397.db2.gz HIAGBSTXOJDGEH-UHFFFAOYSA-N 1 0 313.810 1.584 50 30 DDEARO N#Cc1ccc(C[NH2+]C[C@H]([C@H]2CCOC2)N2CCOCC2)cc1 ZINC000048711052 183681859 /nfs/dbraw/zinc/68/18/59/183681859.db2.gz GCQVDPNCDPMPRP-ZWKOTPCHSA-N 1 0 315.417 1.385 50 30 DDEARO CC[NH+](CC)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21 ZINC000000138298 406623995 /nfs/dbraw/zinc/62/39/95/406623995.db2.gz XBBUCGFIVJVWRZ-UHFFFAOYSA-N 1 0 322.376 1.360 50 30 DDEARO CCOC(=O)C(C(=O)OCC)[C@H](C)C#CC[NH+]1CCCCC1 ZINC000002955851 406707735 /nfs/dbraw/zinc/70/77/35/406707735.db2.gz YTWOTOVXWQUSFF-CQSZACIVSA-N 1 0 309.406 1.854 50 30 DDEARO COCCNC(=[NH2+])NCCNc1ncccc1C(F)(F)F ZINC000069843294 406778047 /nfs/dbraw/zinc/77/80/47/406778047.db2.gz CDZOOGOKGBMMBP-UHFFFAOYSA-N 1 0 305.304 1.063 50 30 DDEARO CN(CCCN1CC[NH+](C)CC1)C(=O)C1(C#N)CCCCC1 ZINC000071896514 406864385 /nfs/dbraw/zinc/86/43/85/406864385.db2.gz DAHYJVVAIAOIIR-UHFFFAOYSA-N 1 0 306.454 1.556 50 30 DDEARO CCc1nc(N2CCN(CCO)CC2)c(C#N)c2c1CCCC2 ZINC000020590685 406888093 /nfs/dbraw/zinc/88/80/93/406888093.db2.gz VEYVMDPVMMFVEY-UHFFFAOYSA-N 1 0 314.433 1.509 50 30 DDEARO Cc1nnsc1C(=O)NCC#CC[N@@H+](C)Cc1ccccc1 ZINC000085470631 407101946 /nfs/dbraw/zinc/10/19/46/407101946.db2.gz KPHIPDNZMFDLIX-UHFFFAOYSA-N 1 0 314.414 1.712 50 30 DDEARO CN1CC[N@H+](C)C[C@H]1CNc1ccc(Br)cc1C#N ZINC000096008460 407223513 /nfs/dbraw/zinc/22/35/13/407223513.db2.gz UQPFRMKOJVIRCK-CYBMUJFWSA-N 1 0 323.238 1.978 50 30 DDEARO COCCNC(=[NH2+])NCc1ccnc(OC2CCCCC2)c1 ZINC000065594733 407245180 /nfs/dbraw/zinc/24/51/80/407245180.db2.gz ASAVOLYLFXIKIP-UHFFFAOYSA-N 1 0 306.410 1.844 50 30 DDEARO C#CCN(C(=O)N[C@@H](C)CN1CC[NH+](C)CC1)C1CCCC1 ZINC000097014186 407275294 /nfs/dbraw/zinc/27/52/94/407275294.db2.gz IPOVRXRZIMZMDT-HNNXBMFYSA-N 1 0 306.454 1.210 50 30 DDEARO C=CCS[C@H](C)C(=O)N1CCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067787382 407284277 /nfs/dbraw/zinc/28/42/77/407284277.db2.gz NZUCLERWOVNHCN-CQSZACIVSA-N 1 0 311.495 1.533 50 30 DDEARO N#Cc1ccccc1C(=O)N1CCCO[C@H](C[NH+]2CCCC2)C1 ZINC000221302018 407545205 /nfs/dbraw/zinc/54/52/05/407545205.db2.gz XLEZDRUOQRIAAB-MRXNPFEDSA-N 1 0 313.401 1.885 50 30 DDEARO COCCC[N@@H+]1CC[C@@H](CNC(=O)c2ccccc2C#N)C1 ZINC000299772067 410617403 /nfs/dbraw/zinc/61/74/03/410617403.db2.gz YSVXWZMGCGNUKT-AWEZNQCLSA-N 1 0 301.390 1.646 50 30 DDEARO CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@@H]1C[NH+]1CCCCC1 ZINC000069078516 280101857 /nfs/dbraw/zinc/10/18/57/280101857.db2.gz UAJBDOAPTJWWDD-SJLPKXTDSA-N 1 0 320.481 1.991 50 30 DDEARO C#CCCC1(CCC(=O)NC[C@H](C)N2CC[NH+](C)CC2)N=N1 ZINC000952881418 775635380 /nfs/dbraw/zinc/63/53/80/775635380.db2.gz LUAADYNQWSLLSV-AWEZNQCLSA-N 1 0 305.426 1.094 50 30 DDEARO C=CCNC(=O)[C@H](C)[NH+]1CCc2cc(OC)c(OC)cc2CC1 ZINC000138736590 186018604 /nfs/dbraw/zinc/01/86/04/186018604.db2.gz DOPXUTLBYKCNPO-ZDUSSCGKSA-N 1 0 318.417 1.795 50 30 DDEARO C[NH+]=C(NCCCN(C)c1ccccc1)N1CCC(O)CC1 ZINC000073908321 353278193 /nfs/dbraw/zinc/27/81/93/353278193.db2.gz BSTISFMKDNZSPO-UHFFFAOYSA-N 1 0 304.438 1.545 50 30 DDEARO [NH2+]=C(NC[C@@H](c1cccnc1)N1CCCC1)N1CCSCC1 ZINC000195543998 354296570 /nfs/dbraw/zinc/29/65/70/354296570.db2.gz WTGFAKDSALAKTR-HNNXBMFYSA-N 1 0 319.478 1.582 50 30 DDEARO CC[NH+]1CCN(CCOCCOc2ccccc2C#N)CC1 ZINC000020390222 182213623 /nfs/dbraw/zinc/21/36/23/182213623.db2.gz NEXMCCIWZJGQLN-UHFFFAOYSA-N 1 0 303.406 1.591 50 30 DDEARO C#CC[N@@H+](CCCNS(C)(=O)=O)[C@@H]1CCc2ccccc21 ZINC000058265274 184095894 /nfs/dbraw/zinc/09/58/94/184095894.db2.gz IOZRKYLHBWCLAW-MRXNPFEDSA-N 1 0 306.431 1.548 50 30 DDEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(N)=O ZINC000008251206 406781330 /nfs/dbraw/zinc/78/13/30/406781330.db2.gz UZWBTYVRXSKMJO-UHFFFAOYSA-N 1 0 309.439 1.070 50 30 DDEARO N#Cc1nccnc1N1CCC([NH2+]CCOc2ccccc2)CC1 ZINC000071920545 406867857 /nfs/dbraw/zinc/86/78/57/406867857.db2.gz ZMNHSCQUDLZXEK-UHFFFAOYSA-N 1 0 323.400 1.986 50 30 DDEARO O=C(/C=C/c1ccc2c(c1)OCO2)NCC#CC[NH+]1CCCC1 ZINC000075164609 406925588 /nfs/dbraw/zinc/92/55/88/406925588.db2.gz UYXMWZKNTBQYDH-SOFGYWHQSA-N 1 0 312.369 1.644 50 30 DDEARO C=CCN(Cc1ccccc1OCC)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000055343037 407201616 /nfs/dbraw/zinc/20/16/16/407201616.db2.gz UJLNPFBMQPHLJW-CABCVRRESA-N 1 0 304.390 1.323 50 30 DDEARO C[C@@H](CO)[NH+]1CCN(c2ccc(Br)cc2C#N)CC1 ZINC000096008449 407223324 /nfs/dbraw/zinc/22/33/24/407223324.db2.gz FQMGQDDWVUQLRK-NSHDSACASA-N 1 0 324.222 1.824 50 30 DDEARO CCN1CC[NH+](C[C@@H](C)CNc2nc(C)ccc2C#N)CC1 ZINC000170604151 407452397 /nfs/dbraw/zinc/45/23/97/407452397.db2.gz XIMJRMNGYBWOSE-AWEZNQCLSA-N 1 0 301.438 1.947 50 30 DDEARO CN(C)[C@@H](CNC(=[NH2+])N1CCOCC1)c1c(F)cccc1F ZINC000225455557 407587185 /nfs/dbraw/zinc/58/71/85/407587185.db2.gz PBWARZQPGYBIQQ-ZDUSSCGKSA-N 1 0 312.364 1.214 50 30 DDEARO CNC(=O)COc1ccc(C[NH2+]Cc2ccc(C#N)cc2)cc1 ZINC000048782163 418474831 /nfs/dbraw/zinc/47/48/31/418474831.db2.gz IFIFKVOIPDHBIC-UHFFFAOYSA-N 1 0 309.369 1.973 50 30 DDEARO O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000426496965 419489478 /nfs/dbraw/zinc/48/94/78/419489478.db2.gz QWZDTMUWNOTETK-NVXWUHKLSA-N 1 0 314.385 1.032 50 30 DDEARO CNC(=O)C[C@H]1CC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000670461286 484843881 /nfs/dbraw/zinc/84/38/81/484843881.db2.gz KLMYXCMTDDFUCX-CYBMUJFWSA-N 1 0 320.458 1.829 50 30 DDEARO N#Cc1ccnc(CN2CCC([NH+]3CCC(O)CC3)CC2)c1 ZINC000299778197 534821376 /nfs/dbraw/zinc/82/13/76/534821376.db2.gz GWFJSRSJFCLGCV-UHFFFAOYSA-N 1 0 300.406 1.374 50 30 DDEARO Cc1ccc(C(=O)C[n+]2ccc(C(=O)NCCCO)cc2)cc1 ZINC000018203729 526052360 /nfs/dbraw/zinc/05/23/60/526052360.db2.gz PYKSYGOCDHZOGT-UHFFFAOYSA-O 1 0 313.377 1.852 50 30 DDEARO C[C@H](Cn1cccn1)[NH2+]C[C@@H](O)COc1ccc(C#N)cc1 ZINC000069777890 190817292 /nfs/dbraw/zinc/81/72/92/190817292.db2.gz KJLFKLMNYPFPHI-UKRRQHHQSA-N 1 0 300.362 1.173 50 30 DDEARO CC[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000076058624 353395527 /nfs/dbraw/zinc/39/55/27/353395527.db2.gz LFQGHGLJGNLDIP-IUODEOHRSA-N 1 0 307.419 1.318 50 30 DDEARO C[NH+]1CCN(/C=N/c2c(C#N)cnn2Cc2ccccc2)CC1 ZINC000004310260 181096178 /nfs/dbraw/zinc/09/61/78/181096178.db2.gz HVYCYQYGTWVDRW-XMHGGMMESA-N 1 0 308.389 1.710 50 30 DDEARO C[NH+](C)CC(C)(C)CNS(=O)(=O)c1ccc(C#N)cc1F ZINC000095939899 193451909 /nfs/dbraw/zinc/45/19/09/193451909.db2.gz KLZAIDYHTBQXOX-UHFFFAOYSA-N 1 0 313.398 1.563 50 30 DDEARO C[NH+]=C(NCc1nc(C)cs1)N[C@@H]1CCN(C(=O)C(C)C)C1 ZINC000097229932 193694570 /nfs/dbraw/zinc/69/45/70/193694570.db2.gz ALFVXTQOEQXRFZ-GFCCVEGCSA-N 1 0 323.466 1.373 50 30 DDEARO COc1ccc(NC(=[NH2+])Nc2nc(C)c(C)c(=O)[nH]2)c(OC)c1 ZINC000020028218 182181485 /nfs/dbraw/zinc/18/14/85/182181485.db2.gz LYAYVQWOHXYEKP-UHFFFAOYSA-N 1 0 317.349 1.462 50 30 DDEARO CN1CCc2c(C#N)c(NCC[NH3+])nc(N3CCCCC3)c2C1 ZINC000018142821 406884942 /nfs/dbraw/zinc/88/49/42/406884942.db2.gz NVORCBIJHITTJJ-UHFFFAOYSA-N 1 0 314.437 1.302 50 30 DDEARO C[C@@H](C#N)CNC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000096427211 407264941 /nfs/dbraw/zinc/26/49/41/407264941.db2.gz ISZMYCSCUWPPNL-AWEZNQCLSA-N 1 0 300.406 1.323 50 30 DDEARO C[N@@H+]1CCC[C@H](CNC(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000067675457 407279575 /nfs/dbraw/zinc/27/95/75/407279575.db2.gz UNQHURMSWKNQFR-CYBMUJFWSA-N 1 0 304.390 1.474 50 30 DDEARO CN1C[C@@H]([NH3+])C[C@H]1C(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000067847831 407287283 /nfs/dbraw/zinc/28/72/83/407287283.db2.gz GVQQCXQLDFKTES-HOTGVXAUSA-N 1 0 312.417 1.102 50 30 DDEARO N#Cc1cccc(C(=O)N2CCN(c3cc[nH+]cc3)C[C@@H](O)C2)c1 ZINC000097619336 407300413 /nfs/dbraw/zinc/30/04/13/407300413.db2.gz TYTLSPIEAQMTNN-QGZVFWFLSA-N 1 0 322.368 1.277 50 30 DDEARO CC[N@H+]1C[C@H](NS(=O)(=O)c2ccc(F)c(C#N)c2)[C@@H](C)C1 ZINC000229310773 407657274 /nfs/dbraw/zinc/65/72/74/407657274.db2.gz RAXSDFZYZAPKJG-HZMBPMFUSA-N 1 0 311.382 1.316 50 30 DDEARO CCn1cc(C[N@@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)cc1C#N ZINC000299755136 410606833 /nfs/dbraw/zinc/60/68/33/410606833.db2.gz CKCHUWZFDFIWKA-HOTGVXAUSA-N 1 0 312.377 1.317 50 30 DDEARO C=CC[N@H+]1CC[C@H](CNC(=O)CSc2nnc(CC)[nH]2)C1 ZINC000055242175 518867882 /nfs/dbraw/zinc/86/78/82/518867882.db2.gz WKKQSTQCJPBEDI-LLVKDONJSA-N 1 0 309.439 1.083 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)CC2CCC2)CC1 ZINC000091576015 519809014 /nfs/dbraw/zinc/80/90/14/519809014.db2.gz VGLBZCIILOOCRA-INIZCTEOSA-N 1 0 306.454 1.411 50 30 DDEARO CC(C)C[NH+]=C(NCc1nncn1C)NCc1ccccc1 ZINC000078808837 696455860 /nfs/dbraw/zinc/45/58/60/696455860.db2.gz XPAJUPMFGBQSLJ-UHFFFAOYSA-N 1 0 300.410 1.707 50 30 DDEARO COC[C@H](C)NC(NCCc1ccc(OC)cc1)=[NH+]CCCO ZINC000089901579 696580408 /nfs/dbraw/zinc/58/04/08/696580408.db2.gz RJCKHVNNALLEPP-AWEZNQCLSA-N 1 0 323.437 1.190 50 30 DDEARO OCC#Cc1csc(CN2CC[NH+](C3CCOCC3)CC2)c1 ZINC000828644637 759731764 /nfs/dbraw/zinc/73/17/64/759731764.db2.gz PMZPUTBVLXCPLI-UHFFFAOYSA-N 1 0 320.458 1.389 50 30 DDEARO C=CCn1c2ccccc2nc1C[N@@H+]1CC[C@@]2(CC(=O)NC2=O)C1 ZINC000082120797 192359697 /nfs/dbraw/zinc/35/96/97/192359697.db2.gz WKUQCWSOHKXGHS-GOSISDBHSA-N 1 0 324.384 1.461 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)NCC[C@H]1CCC[NH2+]C1 ZINC000227925435 201808210 /nfs/dbraw/zinc/80/82/10/201808210.db2.gz ARGZBQVHDPMAGU-CYBMUJFWSA-N 1 0 307.419 1.535 50 30 DDEARO C[C@H]([NH2+][C@H]1CCN(S(C)(=O)=O)C[C@@H]1C)c1ccc(C#N)cc1 ZINC000076057187 353394845 /nfs/dbraw/zinc/39/48/45/353394845.db2.gz YBKNYUMIVUXZMD-XEZPLFJOSA-N 1 0 321.446 1.879 50 30 DDEARO [NH2+]=C(NC[C@H](c1cccnc1)N1CCCC1)N1CCSCC1 ZINC000195544000 354296844 /nfs/dbraw/zinc/29/68/44/354296844.db2.gz WTGFAKDSALAKTR-OAHLLOKOSA-N 1 0 319.478 1.582 50 30 DDEARO [NH2+]=C(NCCc1nccn1Cc1ccccc1)N1CCOCC1 ZINC000252490385 354384088 /nfs/dbraw/zinc/38/40/88/354384088.db2.gz KSHBDCFVHDNQHB-UHFFFAOYSA-N 1 0 313.405 1.121 50 30 DDEARO N#Cc1ccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)cc1 ZINC000048711051 283145923 /nfs/dbraw/zinc/14/59/23/283145923.db2.gz GCQVDPNCDPMPRP-ROUUACIJSA-N 1 0 315.417 1.385 50 30 DDEARO C[C@H](C[NH+]1CCCCC1)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000189128023 200352926 /nfs/dbraw/zinc/35/29/26/200352926.db2.gz IWFMSYUATCGHKD-CQSZACIVSA-N 1 0 321.446 1.852 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1F ZINC000019882023 182160256 /nfs/dbraw/zinc/16/02/56/182160256.db2.gz LIEUEIUGKSWHMT-AWEZNQCLSA-N 1 0 306.337 1.672 50 30 DDEARO COc1ccc(OC)c(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)c1 ZINC000019973638 182172565 /nfs/dbraw/zinc/17/25/65/182172565.db2.gz KVUOVNMUSOTBHE-UHFFFAOYSA-N 1 0 303.322 1.154 50 30 DDEARO Cc1cnn(C[C@@H](C)[NH2+]C[C@H](O)COc2ccc(C#N)cc2)c1 ZINC000069810333 406774071 /nfs/dbraw/zinc/77/40/71/406774071.db2.gz VZTCECHRKCNKLD-ZBFHGGJFSA-N 1 0 314.389 1.481 50 30 DDEARO N#CCc1ccc(OCC(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)cc1 ZINC000071839690 406851018 /nfs/dbraw/zinc/85/10/18/406851018.db2.gz NUCAJDOQNFWCSA-MRXNPFEDSA-N 1 0 313.401 1.828 50 30 DDEARO COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000076056062 406953136 /nfs/dbraw/zinc/95/31/36/406953136.db2.gz FTFFEVSHLPDAHG-OCCSQVGLSA-N 1 0 317.389 1.354 50 30 DDEARO C[C@@H]1CN(C(C)(C)CNC(=[NH2+])NCc2ccco2)C[C@H](C)O1 ZINC000065503101 407244221 /nfs/dbraw/zinc/24/42/21/407244221.db2.gz SXLCTBVODLRAEE-BETUJISGSA-N 1 0 308.426 1.572 50 30 DDEARO N#Cc1c[nH]c(C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000426530453 419500120 /nfs/dbraw/zinc/50/01/20/419500120.db2.gz NXOORECQMVCXMV-CQSZACIVSA-N 1 0 302.378 1.260 50 30 DDEARO C#CCOc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[C@@H]3[NH3+])ccc1OC ZINC000534656790 334314446 /nfs/dbraw/zinc/31/44/46/334314446.db2.gz WNRMWQLUANSYOF-XOIINTDNSA-N 1 0 314.385 1.517 50 30 DDEARO CC[N@@H+](CC(=O)NCC#Cc1ccccc1)C[C@H]1CCCO1 ZINC000095397375 520330029 /nfs/dbraw/zinc/33/00/29/520330029.db2.gz VAPYZSUWBWKVQQ-QGZVFWFLSA-N 1 0 300.402 1.655 50 30 DDEARO C=CCn1c(SC[C@H]2CCC(=O)O2)nnc1C1CC[NH2+]CC1 ZINC000426388152 527341170 /nfs/dbraw/zinc/34/11/70/527341170.db2.gz KQEKWETUSAIHKR-GFCCVEGCSA-N 1 0 322.434 1.729 50 30 DDEARO C[NH+]=C(NCCCOCC(C)C)NCc1ccnc(OC)c1 ZINC000078813965 696456011 /nfs/dbraw/zinc/45/60/11/696456011.db2.gz JXIDZDZIBJEYJW-UHFFFAOYSA-N 1 0 308.426 1.818 50 30 DDEARO C=CCNC(NCc1ccco1)=[NH+]CCCCOCCOC ZINC000083911734 696554357 /nfs/dbraw/zinc/55/43/57/696554357.db2.gz XEJJYAHEDHCNFD-UHFFFAOYSA-N 1 0 309.410 1.944 50 30 DDEARO CC(=O)NC[C@H]1CCN(Cc2ccc(C#N)cc2)C[C@H]1[NH+](C)C ZINC000169788819 697346149 /nfs/dbraw/zinc/34/61/49/697346149.db2.gz KQXYQHZWZJGIKJ-QZTJIDSGSA-N 1 0 314.433 1.446 50 30 DDEARO CCC(CC)[C@@H]1CCN(C(NCCS(C)(=O)=O)=[NH+]C)C1 ZINC000095407164 282242670 /nfs/dbraw/zinc/24/26/70/282242670.db2.gz YSQUZQOEWQJJCS-CYBMUJFWSA-N 1 0 303.472 1.365 50 30 DDEARO CN(C)C(NCc1ccccc1)=[NH+]C[C@@H]1CCCCS1(=O)=O ZINC000195559383 354297387 /nfs/dbraw/zinc/29/73/87/354297387.db2.gz WWALODHKSVMTTL-HNNXBMFYSA-N 1 0 323.462 1.661 50 30 DDEARO COCC[N@@H+]1CCC[C@H](CN(C)C(=O)c2cc(C#N)c[nH]2)C1 ZINC000584891606 354793693 /nfs/dbraw/zinc/79/36/93/354793693.db2.gz DFDSNUFIJSASGW-CYBMUJFWSA-N 1 0 304.394 1.317 50 30 DDEARO CC[NH2+]CC1CCN(S(=O)(=O)c2cccc(C)c2C#N)CC1 ZINC000237054775 202137659 /nfs/dbraw/zinc/13/76/59/202137659.db2.gz FBZFPOJHVXNKER-UHFFFAOYSA-N 1 0 321.446 1.877 50 30 DDEARO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000003875420 406719978 /nfs/dbraw/zinc/71/99/78/406719978.db2.gz UIQMVEYFGZJHCZ-SSTWWWIQSA-N 1 0 311.381 1.754 50 30 world DDEARO Cc1cnn(C[C@H](C)[NH2+]C[C@H](O)COc2ccc(C#N)cc2)c1 ZINC000069810335 406773622 /nfs/dbraw/zinc/77/36/22/406773622.db2.gz VZTCECHRKCNKLD-HOCLYGCPSA-N 1 0 314.389 1.481 50 30 DDEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1CCC[N@H+]1C ZINC000071830039 406849098 /nfs/dbraw/zinc/84/90/98/406849098.db2.gz VILJZROQTAOBSO-ZDUSSCGKSA-N 1 0 316.405 1.006 50 30 DDEARO CC[C@@H]1CN(CCOc2cccc(C#N)c2)CC[N@@H+]1C[C@@H](C)O ZINC000071864698 406854793 /nfs/dbraw/zinc/85/47/93/406854793.db2.gz MOAOSJHPORIZHK-NVXWUHKLSA-N 1 0 317.433 1.714 50 30 DDEARO C#CC[NH+]1CCC(C(=O)NCC[S@@](=O)c2ccccc2)CC1 ZINC000071893212 406862310 /nfs/dbraw/zinc/86/23/10/406862310.db2.gz JJYNHIQDTKLGBJ-QFIPXVFZSA-N 1 0 318.442 1.256 50 30 DDEARO N#Cc1c(N)nc2c(c1-c1ccc(C#CCO)cc1)C[NH2+]CC2 ZINC000072125358 406873899 /nfs/dbraw/zinc/87/38/99/406873899.db2.gz NUTOEUVICMZQCK-UHFFFAOYSA-N 1 0 304.353 1.192 50 30 DDEARO N#Cc1c(N)nc2c(c1-c1cc(C#CCO)cs1)C[C@@H]([NH3+])CC2 ZINC000071762324 406842203 /nfs/dbraw/zinc/84/22/03/406842203.db2.gz XVHAHAYYEWHZGJ-NSHDSACASA-N 1 0 324.409 1.424 50 30 DDEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(OC)c2)C1=O ZINC000067724436 407281619 /nfs/dbraw/zinc/28/16/19/407281619.db2.gz QJXBWBFUYZNRJP-SFHVURJKSA-N 1 0 318.417 1.667 50 30 DDEARO N#Cc1cccc(C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000220116792 407538233 /nfs/dbraw/zinc/53/82/33/407538233.db2.gz XUPXCMQDEZQPKA-QGZVFWFLSA-N 1 0 313.401 1.931 50 30 DDEARO CC[NH+]=C(NCCn1cccc1)NCc1ccnc(N(C)C)c1 ZINC000153169070 407771012 /nfs/dbraw/zinc/77/10/12/407771012.db2.gz FTGWSOSEVORERF-UHFFFAOYSA-N 1 0 314.437 1.704 50 30 DDEARO C=CCn1c(C[NH2+]C)nnc1SCc1ncccc1OC ZINC000426383826 419454509 /nfs/dbraw/zinc/45/45/09/419454509.db2.gz LDHFTSZTRJYLSH-UHFFFAOYSA-N 1 0 305.407 1.879 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCc1ccc(C(=O)NC)o1 ZINC000426581332 419509774 /nfs/dbraw/zinc/50/97/74/419509774.db2.gz UEWXMFAQMAFVOS-UHFFFAOYSA-N 1 0 307.379 1.168 50 30 DDEARO C[NH+]=C(NCCSc1ccccc1F)NCc1ncnn1C ZINC000086669814 518570393 /nfs/dbraw/zinc/57/03/93/518570393.db2.gz KLWWBGSIJIBUJB-UHFFFAOYSA-N 1 0 322.413 1.412 50 30 DDEARO C#CCCC1(CCC(=O)N2CCC[N@@H+](CCOC)CC2)N=N1 ZINC000952882124 775638552 /nfs/dbraw/zinc/63/85/52/775638552.db2.gz RTMCNQJLDXLPGY-UHFFFAOYSA-N 1 0 306.410 1.523 50 30 DDEARO CN(C)C(=[NH+]CCNc1ncccc1C(F)(F)F)N(C)C ZINC000097001308 185396179 /nfs/dbraw/zinc/39/61/79/185396179.db2.gz HWQAMMGBOZZFFW-UHFFFAOYSA-N 1 0 303.332 1.992 50 30 DDEARO CCOCCC[NH+]=C(NCC[C@@H](C)OC)NCc1ccccn1 ZINC000075127738 353349608 /nfs/dbraw/zinc/34/96/08/353349608.db2.gz PHCAFFVQZCXOOV-OAHLLOKOSA-N 1 0 322.453 1.968 50 30 DDEARO Cc1c(C[NH2+]C[C@@H]2CCO[C@H]2c2cnn(C)c2)cc(C#N)n1C ZINC000089536579 353775224 /nfs/dbraw/zinc/77/52/24/353775224.db2.gz ADZULIUONHHZSX-SUMWQHHRSA-N 1 0 313.405 1.806 50 30 DDEARO C[C@@H](C[NH+]1C[C@H](C)C[C@@H](C)C1)NS(=O)(=O)CCCC#N ZINC000195539364 295934750 /nfs/dbraw/zinc/93/47/50/295934750.db2.gz OJIPSSBNVRHKET-MCIONIFRSA-N 1 0 301.456 1.576 50 30 DDEARO C#CCOC[C@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020707345 182242847 /nfs/dbraw/zinc/24/28/47/182242847.db2.gz PRHGVERKFQWASL-MRXNPFEDSA-N 1 0 322.836 1.781 50 30 DDEARO N#Cc1c2c(sc1NC(=O)NC[C@H]1CCCO1)C[NH2+]CC2 ZINC000069325064 406695585 /nfs/dbraw/zinc/69/55/85/406695585.db2.gz AWEFCMLECUZVCY-SECBINFHSA-N 1 0 306.391 1.566 50 30 DDEARO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCC(O)CC1)CCC2 ZINC000028896469 406919781 /nfs/dbraw/zinc/91/97/81/406919781.db2.gz LHAVSWTXNOTFQO-UHFFFAOYSA-N 1 0 319.430 1.894 50 30 DDEARO C[NH+]1CCC(N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1 ZINC000095996865 407222790 /nfs/dbraw/zinc/22/27/90/407222790.db2.gz OUCDIYPKXGRTSL-JSGCOSHPSA-N 1 0 308.426 1.429 50 30 DDEARO C#CCNC(=O)N1CCC(CC[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000096455560 407268925 /nfs/dbraw/zinc/26/89/25/407268925.db2.gz GXHCLROZFTXYQG-GJZGRUSLSA-N 1 0 307.438 1.541 50 30 DDEARO CCC#CCn1nc(C2CC[NH2+]CC2)n(-c2ccccc2)c1=O ZINC000067771478 407284403 /nfs/dbraw/zinc/28/44/03/407284403.db2.gz TXEZYRNXCQQZJN-UHFFFAOYSA-N 1 0 310.401 1.914 50 30 DDEARO N#Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCC[C@H]1C[NH3+] ZINC000124480486 407359803 /nfs/dbraw/zinc/35/98/03/407359803.db2.gz VJMSYDHGLJCBBB-CABZTGNLSA-N 1 0 313.810 1.617 50 30 DDEARO C[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000106918541 407366880 /nfs/dbraw/zinc/36/68/80/407366880.db2.gz NNMKPNOIKJIZSD-SWLSCSKDSA-N 1 0 307.419 1.318 50 30 DDEARO CN(C)C(=[NH2+])NCc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000170914249 407553858 /nfs/dbraw/zinc/55/38/58/407553858.db2.gz OFJSRVQDAXUBCF-UHFFFAOYSA-N 1 0 324.450 1.238 50 30 DDEARO C=CCNC(=O)CC[N@@H+](C)C[C@@H]1Cc2ccccc2CN1C ZINC000244884295 407945418 /nfs/dbraw/zinc/94/54/18/407945418.db2.gz YJGZXKBBOXLINA-KRWDZBQOSA-N 1 0 301.434 1.667 50 30 DDEARO C=CCn1c(SC[C@@H]2CCC(=O)O2)nnc1C1CC[NH2+]CC1 ZINC000426388153 419454103 /nfs/dbraw/zinc/45/41/03/419454103.db2.gz KQEKWETUSAIHKR-LBPRGKRZSA-N 1 0 322.434 1.729 50 30 DDEARO C=CCn1c(C[NH2+]C)nnc1SCc1cc(=O)[nH]c(C)n1 ZINC000426734244 419540468 /nfs/dbraw/zinc/54/04/68/419540468.db2.gz GVZOULQNDCARQZ-UHFFFAOYSA-N 1 0 306.395 1.280 50 30 DDEARO CCC(C#N)(CC)C(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000529290849 340752731 /nfs/dbraw/zinc/75/27/31/340752731.db2.gz DQWPDSNQWPFXIJ-OAHLLOKOSA-N 1 0 307.438 1.887 50 30 DDEARO Cc1nnc([C@H]2CCC[N@H+](Cc3cc(C#CCO)cs3)C2)[nH]1 ZINC000670437501 484830156 /nfs/dbraw/zinc/83/01/56/484830156.db2.gz JROCJSYFCCYFIA-AWEZNQCLSA-N 1 0 316.430 1.898 50 30 DDEARO N#Cc1cc(F)cc(C(=O)NCC[N@H+]2CCCC[C@H]2CO)c1 ZINC000670439985 484830423 /nfs/dbraw/zinc/83/04/23/484830423.db2.gz PJUKSLHHRDBANZ-HNNXBMFYSA-N 1 0 305.353 1.274 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1cccc(OC)c1 ZINC000036100209 518301273 /nfs/dbraw/zinc/30/12/73/518301273.db2.gz NQTKAKRUAJGJTF-KRWDZBQOSA-N 1 0 321.417 1.544 50 30 DDEARO COc1ccc(C(=O)Cn2c[n+](NCc3ccco3)cn2)cc1 ZINC000040153153 523593544 /nfs/dbraw/zinc/59/35/44/523593544.db2.gz DXURBJJKDRWNAS-UHFFFAOYSA-N 1 0 313.337 1.399 50 30 DDEARO C=CCNC(NCc1cc(OC)c(OC)c(OC)c1)=[NH+]CC ZINC000075583356 696422070 /nfs/dbraw/zinc/42/20/70/696422070.db2.gz DAOBSOXNRPUQPG-UHFFFAOYSA-N 1 0 307.394 1.954 50 30 DDEARO Cc1ncn(CCNS(=O)(=O)c2cccc(C#N)c2)c1C ZINC000826791856 759307369 /nfs/dbraw/zinc/30/73/69/759307369.db2.gz UNVAORAUBRPHJQ-UHFFFAOYSA-N 1 0 304.375 1.350 50 30 DDEARO C=CCNC(NC[C@@H](O)COc1cccc(C)c1)=[NH+]CCOC ZINC000075583036 353369753 /nfs/dbraw/zinc/36/97/53/353369753.db2.gz LVPPKEZGVYWQCP-OAHLLOKOSA-N 1 0 321.421 1.102 50 30 DDEARO COC(=O)[C@@H](CC[S+](C)C)N1C(=O)c2ccccc2C1=O ZINC000004114133 181075244 /nfs/dbraw/zinc/07/52/44/181075244.db2.gz AGDUIOYZZFWGMW-GFCCVEGCSA-N 1 0 308.379 1.092 50 30 DDEARO C=CCNC(=O)NC(=O)CN1CCC[C@@H]1c1cccc(OC)c1 ZINC000010226950 257263476 /nfs/dbraw/zinc/26/34/76/257263476.db2.gz IEUBYMOVZSFLPG-OAHLLOKOSA-N 1 0 317.389 1.844 50 30 DDEARO N#Cc1ccc(OCC[NH2+][C@@H]2CCCN(c3cccnn3)C2)cc1 ZINC000069741971 406765774 /nfs/dbraw/zinc/76/57/74/406765774.db2.gz JPTOCIJYSCSUQA-MRXNPFEDSA-N 1 0 323.400 1.986 50 30 DDEARO N#Cc1cccc(OCCN2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000069452820 406714324 /nfs/dbraw/zinc/71/43/24/406714324.db2.gz CKKBRVLWSGSSBO-SFHVURJKSA-N 1 0 315.417 1.734 50 30 DDEARO C=CCNC(=O)CN1CCC(C[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000069452167 406715746 /nfs/dbraw/zinc/71/57/46/406715746.db2.gz UZAALNBSCLJQHT-GJZGRUSLSA-N 1 0 309.454 1.110 50 30 DDEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@@H](Cn3cncn3)C2)cc1 ZINC000069925080 406791795 /nfs/dbraw/zinc/79/17/95/406791795.db2.gz JOETYJYWMYTWTC-MRXNPFEDSA-N 1 0 311.389 1.941 50 30 DDEARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)c1cccc(CC#N)c1 ZINC000070006883 406802571 /nfs/dbraw/zinc/80/25/71/406802571.db2.gz CNLDNBNVFNPYCX-KRWDZBQOSA-N 1 0 315.417 1.935 50 30 DDEARO C[C@@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000070173694 406810236 /nfs/dbraw/zinc/81/02/36/406810236.db2.gz ZEJUWAJBGVQKFZ-MNOVXSKESA-N 1 0 311.382 1.445 50 30 DDEARO COc1c2c(cc3c1[C@H](C#CC(C)(C)O)N(C)CC3)OCO2 ZINC000020759080 406887415 /nfs/dbraw/zinc/88/74/15/406887415.db2.gz OROLHBZWRRMVSW-LBPRGKRZSA-N 1 0 303.358 1.727 50 30 DDEARO Cc1nc(N2CCN(CCO)CC2)c(C#N)c2c1CCCC2 ZINC000020591300 406887666 /nfs/dbraw/zinc/88/76/66/406887666.db2.gz IPOLSQOZMKKNAK-UHFFFAOYSA-N 1 0 300.406 1.255 50 30 DDEARO COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000076056075 406952717 /nfs/dbraw/zinc/95/27/17/406952717.db2.gz FTFFEVSHLPDAHG-TZMCWYRMSA-N 1 0 317.389 1.354 50 30 DDEARO N#Cc1cc(S(=O)(=O)NC[C@@H]([NH3+])c2ccccc2)ccc1F ZINC000095350134 407206718 /nfs/dbraw/zinc/20/67/18/407206718.db2.gz WXOQFTXLRWMBRB-OAHLLOKOSA-N 1 0 319.361 1.676 50 30 DDEARO C=CCN1CC[C@@]2(CN(C(=O)NCCC)CC[N@@H+]2C)CCC1=O ZINC000095359641 407209340 /nfs/dbraw/zinc/20/93/40/407209340.db2.gz COSIHCXDHRFDIT-QGZVFWFLSA-N 1 0 322.453 1.291 50 30 DDEARO C=CCOc1ccccc1C(=O)N1CCN2CC[N@@H+](C)C[C@@H]2C1 ZINC000106255942 407358865 /nfs/dbraw/zinc/35/88/65/407358865.db2.gz UTAAQIVWZZMSCF-OAHLLOKOSA-N 1 0 315.417 1.323 50 30 DDEARO COc1ccc([C@@H]2C[C@]34O[C@@]3(C#N)C(=O)O[C@]4(C)C[N@@H+]2C)cc1 ZINC000252430779 408793544 /nfs/dbraw/zinc/79/35/44/408793544.db2.gz JTTWLFFOUPAUQL-PQEBFOHHSA-N 1 0 314.341 1.419 50 30 DDEARO CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@H]1C[NH+]1CCCCC1 ZINC000246231769 222221176 /nfs/dbraw/zinc/22/11/76/222221176.db2.gz UAJBDOAPTJWWDD-WMZOPIPTSA-N 1 0 320.481 1.991 50 30 DDEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCCO ZINC000004073912 300870962 /nfs/dbraw/zinc/87/09/62/300870962.db2.gz SHTWMNOBENSPNY-GBALJZQLSA-N 1 0 323.433 1.485 50 30 biogenic DDEARO Cc1[nH]c(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3C)cc1C#N ZINC000670445162 484834201 /nfs/dbraw/zinc/83/42/01/484834201.db2.gz SRUYVFQTCXQGFI-UHFFFAOYSA-N 1 0 315.377 1.053 50 30 DDEARO C=CCC(=O)NC[C@@H]1CC[N@H+](Cc2cccc3nonc32)C1 ZINC000067790585 518686165 /nfs/dbraw/zinc/68/61/65/518686165.db2.gz DMQLVSCQJJWEIO-LBPRGKRZSA-N 1 0 300.362 1.737 50 30 DDEARO CC[C@H](CNC(NCc1noc(C)n1)=[NH+]C)Oc1ccccc1 ZINC000088828678 522170834 /nfs/dbraw/zinc/17/08/34/522170834.db2.gz NMSZUEIAFLQGTO-CYBMUJFWSA-N 1 0 317.393 1.901 50 30 DDEARO CC[NH+]=C(NCCC(=O)N(C)C)NCCc1ccc(OC)cc1 ZINC000078808832 696455807 /nfs/dbraw/zinc/45/58/07/696455807.db2.gz ITBYMMHJOYFXPC-UHFFFAOYSA-N 1 0 320.437 1.271 50 30 DDEARO C[NH+]=C(NCc1ccc(OC)c(NC(C)=O)c1)N[C@H](C)COC ZINC000084640344 696559314 /nfs/dbraw/zinc/55/93/14/696559314.db2.gz CHPXJSBFBCNMOB-LLVKDONJSA-N 1 0 322.409 1.354 50 30 DDEARO CC[NH+]=C(NCc1noc(C)n1)N(C)Cc1cccc(OC)c1 ZINC000088918971 696572188 /nfs/dbraw/zinc/57/21/88/696572188.db2.gz YCHCGPGBFAQYAN-UHFFFAOYSA-N 1 0 317.393 1.984 50 30 DDEARO [NH2+]=C(NCc1cccnc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000097212326 696605397 /nfs/dbraw/zinc/60/53/97/696605397.db2.gz HQGOAHURKXTKKL-UHFFFAOYSA-N 1 0 313.380 1.858 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)c2c(C)ncnc2C)C1 ZINC000822523034 758216148 /nfs/dbraw/zinc/21/61/48/758216148.db2.gz MGCIQTTXGNVDGB-INIZCTEOSA-N 1 0 314.433 1.949 50 30 DDEARO C=CCc1cc(CN2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)ccc1OC ZINC000091943973 193130035 /nfs/dbraw/zinc/13/00/35/193130035.db2.gz YCKNASUWUFWRFD-HKUYNNGSSA-N 1 0 316.445 1.970 50 30 DDEARO CC(C)(C)OC(=O)N1CCN2C(NCCCF)=[NH+]C[C@@H]2C1 ZINC000095970847 193466777 /nfs/dbraw/zinc/46/67/77/193466777.db2.gz SYQJFHSAWOAXEP-LLVKDONJSA-N 1 0 300.378 1.227 50 30 DDEARO COc1cc(Cl)ccc1OCC#CCN1CC[NH+](C)CC1 ZINC000023114630 182348085 /nfs/dbraw/zinc/34/80/85/182348085.db2.gz CPRKBAUWJYBNDE-UHFFFAOYSA-N 1 0 308.809 1.978 50 30 DDEARO CC(C)(C)[N@@H+]1CCCN(CC(=O)N(CCC#N)CCC#N)CC1 ZINC000058210655 184088892 /nfs/dbraw/zinc/08/88/92/184088892.db2.gz GJAGDCSCUWXPTE-UHFFFAOYSA-N 1 0 319.453 1.449 50 30 DDEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccccc2)cc1 ZINC000005068862 406733919 /nfs/dbraw/zinc/73/39/19/406733919.db2.gz FMXMCISMVTVGMO-UHFFFAOYSA-N 1 0 300.314 1.938 50 30 DDEARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)NC2(C#N)CCCCC2)c1 ZINC000069843561 406777932 /nfs/dbraw/zinc/77/79/32/406777932.db2.gz GHBWFJTXGBERKR-AWEZNQCLSA-N 1 0 303.410 1.512 50 30 DDEARO N#CCc1ccc(OC[C@@H](O)C[N@H+]2CCCC[C@@H]2CCO)cc1 ZINC000008132660 406779682 /nfs/dbraw/zinc/77/96/82/406779682.db2.gz QRSDHIYNDDRQCH-SJORKVTESA-N 1 0 318.417 1.729 50 30 DDEARO N#Cc1ccccc1OCC[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000069925099 406790394 /nfs/dbraw/zinc/79/03/94/406790394.db2.gz KHKUKPQLTCXOEZ-OAHLLOKOSA-N 1 0 311.389 1.941 50 30 DDEARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)c1cccc(CC#N)c1 ZINC000070006885 406802562 /nfs/dbraw/zinc/80/25/62/406802562.db2.gz CNLDNBNVFNPYCX-QGZVFWFLSA-N 1 0 315.417 1.935 50 30 DDEARO CC[C@@H]1CN(CCOc2ccccc2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000075129458 406924238 /nfs/dbraw/zinc/92/42/38/406924238.db2.gz NGGCTLXDTKTVLK-NVXWUHKLSA-N 1 0 317.433 1.714 50 30 DDEARO COCC[NH+]1CCC(CNc2nnc(C)c(C)c2C#N)CC1 ZINC000089556314 407138663 /nfs/dbraw/zinc/13/86/63/407138663.db2.gz MBLXFZLNUPQKHR-UHFFFAOYSA-N 1 0 303.410 1.735 50 30 DDEARO CCC#CC[N@@H+]1C[C@@H]2c3ccc(OC)cc3OC[C@]2(CO)C1 ZINC000095501284 407214021 /nfs/dbraw/zinc/21/40/21/407214021.db2.gz IUAPFMBAPUZLMS-SJLPKXTDSA-N 1 0 301.386 1.879 50 30 DDEARO CC[C@@H]1CN(Cc2cc(C#N)ccc2F)CC[N@@H+]1C[C@H](C)O ZINC000106906762 407366112 /nfs/dbraw/zinc/36/61/12/407366112.db2.gz XZIUFPYWNSGKGJ-XJKSGUPXSA-N 1 0 305.397 1.974 50 30 DDEARO CC[C@H]1CN(CCOc2ccc(C#N)cc2)CC[N@@H+]1C[C@H](C)O ZINC000106929177 407367664 /nfs/dbraw/zinc/36/76/64/407367664.db2.gz BJUDDYXICWJFFD-RDJZCZTQSA-N 1 0 317.433 1.714 50 30 DDEARO C#CCNC(=O)CC[N@H+]1CC=C(c2c[nH]c3ncccc23)CC1 ZINC000292763202 409040713 /nfs/dbraw/zinc/04/07/13/409040713.db2.gz JAOPNTVNUMYZTR-UHFFFAOYSA-N 1 0 308.385 1.792 50 30 DDEARO CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000241564181 222211717 /nfs/dbraw/zinc/21/17/17/222211717.db2.gz ORZPQVANFSDRSL-JKSUJKDBSA-N 1 0 321.446 1.708 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccccc1C ZINC000036099938 518300726 /nfs/dbraw/zinc/30/07/26/518300726.db2.gz TWAMPXUXMLVYCE-SFHVURJKSA-N 1 0 305.418 1.844 50 30 DDEARO N#CCCNC(=O)CN1CCC[N@H+](Cc2ccccc2)CC1 ZINC000024244697 526460682 /nfs/dbraw/zinc/46/06/82/526460682.db2.gz TXSVHTQFTNJEEY-UHFFFAOYSA-N 1 0 300.406 1.224 50 30 DDEARO C[NH+]=C(NCc1noc(C)n1)N(C)CCOc1ccccc1C ZINC000088924892 696572126 /nfs/dbraw/zinc/57/21/26/696572126.db2.gz NZPKXWWDQUSUSQ-UHFFFAOYSA-N 1 0 317.393 1.773 50 30 DDEARO [NH2+]=C(NCc1csc(-c2ccccc2)n1)N1CCOCC1 ZINC000095948300 696603508 /nfs/dbraw/zinc/60/35/08/696603508.db2.gz HTYOGCSPBNAALP-UHFFFAOYSA-N 1 0 302.403 1.957 50 30 DDEARO CC[NH+]1CCN(C2CN(c3ccc([N+](=O)[O-])cc3C#N)C2)CC1 ZINC000952993349 721534229 /nfs/dbraw/zinc/53/42/29/721534229.db2.gz MVKYJJRCRTUYIO-UHFFFAOYSA-N 1 0 315.377 1.293 50 30 DDEARO C=CCN1CC[C@]2(CN(c3cccnn3)CC[N@H+]2C)CCC1=O ZINC000219584932 771933829 /nfs/dbraw/zinc/93/38/29/771933829.db2.gz ANXTXNSMCHESED-KRWDZBQOSA-N 1 0 315.421 1.166 50 30 DDEARO C#CCNC(=O)N[C@H]1CC[N@@H+](Cc2cnc(C)s2)C[C@H]1C ZINC000095400327 185354045 /nfs/dbraw/zinc/35/40/45/185354045.db2.gz SBTYNMPAIXVGOK-RISCZKNCSA-N 1 0 306.435 1.594 50 30 DDEARO O=C(C[n+]1cccc(CO)c1)Nc1nc2ccccc2s1 ZINC000002947718 180971455 /nfs/dbraw/zinc/97/14/55/180971455.db2.gz OMKJKIYCWFOSLA-UHFFFAOYSA-O 1 0 300.363 1.715 50 30 DDEARO N#Cc1ccc(OCC[NH2+]C2CCN([C@H]3CCOC3)CC2)cc1 ZINC000594497460 356237235 /nfs/dbraw/zinc/23/72/35/356237235.db2.gz BQCWLUMNDWLSQZ-KRWDZBQOSA-N 1 0 315.417 1.780 50 30 DDEARO Cc1cc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)nc(N)[nH+]1 ZINC000065474140 184351449 /nfs/dbraw/zinc/35/14/49/184351449.db2.gz VNZHJYGTQQOLJE-ZDUSSCGKSA-N 1 0 309.377 1.572 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000071879944 406860252 /nfs/dbraw/zinc/86/02/52/406860252.db2.gz SNZAYPFNRMNPTH-UHFFFAOYSA-N 1 0 323.437 1.575 50 30 DDEARO CN(C)c1ncccc1CNC(NC[C@@H]1CCCO1)=[NH+]C1CC1 ZINC000072723065 406885583 /nfs/dbraw/zinc/88/55/83/406885583.db2.gz GRUUUALCGFAADL-HNNXBMFYSA-N 1 0 317.437 1.524 50 30 DDEARO CCN1CC[NH+](C[C@H](C)CNC(=O)c2sccc2C#N)CC1 ZINC000112921943 407448945 /nfs/dbraw/zinc/44/89/45/407448945.db2.gz NJCDLNHWNBVEIL-CYBMUJFWSA-N 1 0 320.462 1.623 50 30 DDEARO N#Cc1ccc(C(=O)N[C@@H]([C@H]2C[C@H](O)C2)C2CC[NH2+]CC2)cc1 ZINC000244691840 407930421 /nfs/dbraw/zinc/93/04/21/407930421.db2.gz JJZVPSCVDVZVGU-BRWVUGGUSA-N 1 0 313.401 1.427 50 30 DDEARO C=CCN(C)C(=O)NCc1ccnc(N2CC[NH+](CC)CC2)c1 ZINC000154301640 408015415 /nfs/dbraw/zinc/01/54/15/408015415.db2.gz UMGDIOYRUZMOCN-UHFFFAOYSA-N 1 0 317.437 1.551 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])cc1Cl ZINC000168978149 408819629 /nfs/dbraw/zinc/81/96/29/408819629.db2.gz QWYKRCBOLYRFSB-GXFFZTMASA-N 1 0 313.810 1.617 50 30 DDEARO CCOC(=O)[C@@H]1CCCN(CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000110534885 337383373 /nfs/dbraw/zinc/38/33/73/337383373.db2.gz WSMOQTFMRPMQJU-CZUORRHYSA-N 1 0 309.410 1.316 50 30 DDEARO CN(CCCNC(=[NH2+])NC1CCC(O)CC1)c1ccccc1 ZINC000075611908 696422427 /nfs/dbraw/zinc/42/24/27/696422427.db2.gz YVFWTJDXIYONAA-UHFFFAOYSA-N 1 0 304.438 1.721 50 30 DDEARO C[C@@H]1C[C@@H]1[NH+]=C(NCc1nc(C2CC2)no1)NC[C@H]1CCCO1 ZINC000252587012 354384161 /nfs/dbraw/zinc/38/41/61/354384161.db2.gz VCTHBXWZHSNWEW-RTXFEEFZSA-N 1 0 319.409 1.570 50 30 DDEARO COCC[N@@H+]1CCC[C@@H](CN(C)C(=O)c2cc(C#N)c[nH]2)C1 ZINC000584891607 354793461 /nfs/dbraw/zinc/79/34/61/354793461.db2.gz DFDSNUFIJSASGW-ZDUSSCGKSA-N 1 0 304.394 1.317 50 30 DDEARO Cc1ncoc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccn1C ZINC000329986700 223059085 /nfs/dbraw/zinc/05/90/85/223059085.db2.gz SCGXUJLCHOYYEU-RYUDHWBXSA-N 1 0 321.356 1.634 50 30 DDEARO CS(=O)(=O)N[C@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@@H]1C1CC1 ZINC000091439867 193055945 /nfs/dbraw/zinc/05/59/45/193055945.db2.gz IMFAJSMWJRUROX-CVEARBPZSA-N 1 0 319.430 1.318 50 30 DDEARO CCn1c(C2CC[NH2+]CC2)nn(Cc2ccccc2C#N)c1=O ZINC000065427452 184342712 /nfs/dbraw/zinc/34/27/12/184342712.db2.gz AFNUMTPTDRTVIB-UHFFFAOYSA-N 1 0 311.389 1.452 50 30 DDEARO COc1ccc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)c(OC)c1 ZINC000017029405 406883951 /nfs/dbraw/zinc/88/39/51/406883951.db2.gz NRTUFZHJEGDPRK-UHFFFAOYSA-N 1 0 303.322 1.566 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000076062148 406952838 /nfs/dbraw/zinc/95/28/38/406952838.db2.gz TZKZDNVMCSNKGV-CQSZACIVSA-N 1 0 319.430 1.629 50 30 DDEARO Cn1ccc(C[N@@H+]2CCCN(c3ccccc3C#N)CC2)cc1=O ZINC000051852323 407143939 /nfs/dbraw/zinc/14/39/39/407143939.db2.gz BDEWRASZOSZHEL-UHFFFAOYSA-N 1 0 322.412 1.969 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)C(C)(C)C)CC1 ZINC000091620640 407182215 /nfs/dbraw/zinc/18/22/15/407182215.db2.gz HSUGPGVZQRDVBC-CABCVRRESA-N 1 0 308.470 1.703 50 30 DDEARO CCO[C@@H]1C[C@@H](NC(NCc2ncnn2C)=[NH+]C)C1(CC)CC ZINC000095974074 407219561 /nfs/dbraw/zinc/21/95/61/407219561.db2.gz JFFVNGOPKWVADO-CHWSQXEVSA-N 1 0 322.457 1.464 50 30 DDEARO C=CC[C@@H](C)[C@H](C)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000097084256 407279779 /nfs/dbraw/zinc/27/97/79/407279779.db2.gz JJGGTQDZNRWCHA-CVEARBPZSA-N 1 0 309.454 1.064 50 30 DDEARO CC[C@@H]1CN(CCOc2cccc(C#N)c2)CC[N@@H+]1C[C@H](C)O ZINC000106841107 407362433 /nfs/dbraw/zinc/36/24/33/407362433.db2.gz MOAOSJHPORIZHK-DOTOQJQBSA-N 1 0 317.433 1.714 50 30 DDEARO C[C@@H]1C[N@@H+](C[C@H]2CCCN2c2ccc(C#N)nn2)C[C@H](C)O1 ZINC000195570842 407467211 /nfs/dbraw/zinc/46/72/11/407467211.db2.gz XTDACOAFDRCFFX-VNHYZAJKSA-N 1 0 301.394 1.426 50 30 DDEARO CC[NH+](CC)C[C@@H](O)CNC1=CC(=O)c2ccccc2C1=O ZINC000101415462 276105285 /nfs/dbraw/zinc/10/52/85/276105285.db2.gz MNHOCGZPHZVFFA-LBPRGKRZSA-N 1 0 302.374 1.242 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(OC)cc1 ZINC000036095234 518299231 /nfs/dbraw/zinc/29/92/31/518299231.db2.gz BQTAZFMICDFIAC-KRWDZBQOSA-N 1 0 321.417 1.544 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](Cc1cc(OC)cc(OC)c1)C(C)C ZINC000036095083 518309982 /nfs/dbraw/zinc/30/99/82/518309982.db2.gz AXCMYNYNNHTYSN-MRXNPFEDSA-N 1 0 321.417 1.925 50 30 DDEARO [NH2+]=C(NCCCN1CCOCC1)NCC1(c2ccccc2)CC1 ZINC000072272415 526799919 /nfs/dbraw/zinc/79/99/19/526799919.db2.gz CYYHUMWUQXZZEQ-UHFFFAOYSA-N 1 0 316.449 1.345 50 30 DDEARO C[NH+]=C(NCC(=O)NC(C)(C)C)NCc1ccc(F)c(F)c1 ZINC000095397674 696603252 /nfs/dbraw/zinc/60/32/52/696603252.db2.gz PYAFYRXFIVSQQX-UHFFFAOYSA-N 1 0 312.364 1.545 50 30 DDEARO CC(=O)Nc1cc(NC(=O)NCC#CC[NH+](C)C)ccc1C ZINC000864060489 706056020 /nfs/dbraw/zinc/05/60/20/706056020.db2.gz GNGYRPKALUDGRY-UHFFFAOYSA-N 1 0 302.378 1.640 50 30 DDEARO CCC#CC[NH+]1CCC(CNC(=O)c2cc(C)n(C)n2)CC1 ZINC000952980720 721531148 /nfs/dbraw/zinc/53/11/48/721531148.db2.gz IBUVTHARAMVYNM-UHFFFAOYSA-N 1 0 302.422 1.584 50 30 DDEARO CCC#CC[NH+]1CCC(CNC(=O)Cc2cc(C)no2)CC1 ZINC000822523003 758216451 /nfs/dbraw/zinc/21/64/51/758216451.db2.gz BIOABDZQFDMSOL-UHFFFAOYSA-N 1 0 303.406 1.767 50 30 DDEARO C[NH+](C)C[C@@H](O)Cn1cc(Nc2cccc(F)c2C#N)cn1 ZINC000070013117 190849183 /nfs/dbraw/zinc/84/91/83/190849183.db2.gz OSYCXCXAFQRFBD-GFCCVEGCSA-N 1 0 303.341 1.560 50 30 DDEARO CCOCCC[NH+]=C(NCCOC)NCc1scnc1C ZINC000075583101 353369790 /nfs/dbraw/zinc/36/97/90/353369790.db2.gz OUMORFJFKUVERK-UHFFFAOYSA-N 1 0 314.455 1.560 50 30 DDEARO CN(CCCC[NH+](C)C)S(=O)(=O)c1ccsc1C#N ZINC000593559786 355925529 /nfs/dbraw/zinc/92/55/29/355925529.db2.gz CBGZXVRZJKSGFL-UHFFFAOYSA-N 1 0 301.437 1.582 50 30 DDEARO N#Cc1cccc(N2C[C@H](CO)[C@H](C[NH+]3CCCCCC3)C2)n1 ZINC000091943396 193129693 /nfs/dbraw/zinc/12/96/93/193129693.db2.gz QMUGYTRBFMYDRK-HZPDHXFCSA-N 1 0 314.433 1.874 50 30 DDEARO CC[C@H](C(=O)N1CCC(NC(=[NH2+])NC)CC1)c1ccccc1 ZINC000058406123 184113612 /nfs/dbraw/zinc/11/36/12/184113612.db2.gz VLINNKQFCOKSNA-HNNXBMFYSA-N 1 0 302.422 1.705 50 30 DDEARO Cc1c([C@@H](C)[NH2+]C[C@H](O)COc2ccc(C#N)cc2)cnn1C ZINC000065554442 184365387 /nfs/dbraw/zinc/36/53/87/184365387.db2.gz PJLGDLDCPMMEPL-DOMZBBRYSA-N 1 0 314.389 1.691 50 30 DDEARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)Nc2oc(C)c(C)c2C#N)c1 ZINC000069632816 406747625 /nfs/dbraw/zinc/74/76/25/406747625.db2.gz TUOMZSCAJDNTKM-LLVKDONJSA-N 1 0 315.377 1.890 50 30 DDEARO COc1cccc(OCC(=O)ONC(=N)c2ccncc2)c1 ZINC000004192052 406722918 /nfs/dbraw/zinc/72/29/18/406722918.db2.gz JBWIWJUZCYKWRZ-UHFFFAOYSA-N 1 0 301.302 1.333 50 30 DDEARO Cn1ncc(C(=O)ONC(=N)c2ccccc2)c1-n1cccc1 ZINC000004324159 406723825 /nfs/dbraw/zinc/72/38/25/406723825.db2.gz QQIDCEAPUCLHDJ-UHFFFAOYSA-N 1 0 309.329 1.688 50 30 DDEARO C[C@@H](C[NH+]1CCN(c2ccccc2)CC1)Nc1nccnc1C#N ZINC000078307396 407024513 /nfs/dbraw/zinc/02/45/13/407024513.db2.gz OYWFASFGGHSIGZ-HNNXBMFYSA-N 1 0 322.416 1.971 50 30 DDEARO CC(C)C[N@@H+]1CCO[C@H](CCNC(=O)c2ccc(C#N)nc2)C1 ZINC000067447334 407273919 /nfs/dbraw/zinc/27/39/19/407273919.db2.gz GWUBFCRURWCVCL-MRXNPFEDSA-N 1 0 316.405 1.430 50 30 DDEARO CN1CCC[N@H+](C)CC12CCN(C(=O)c1cc(C#N)c[nH]1)CC2 ZINC000299779726 410620928 /nfs/dbraw/zinc/62/09/28/410620928.db2.gz RLSVDXSECHSFMN-UHFFFAOYSA-N 1 0 315.421 1.128 50 30 DDEARO COC[C@H](C)NC(=O)NC(=O)C[N@@H+]1[C@H](C)C[C@@H]2CCCC[C@H]21 ZINC000331268618 411049613 /nfs/dbraw/zinc/04/96/13/411049613.db2.gz KSGKDEGDSMRBMW-RFQIPJPRSA-N 1 0 311.426 1.705 50 30 DDEARO C=C(C)C[N@@H+]1CC[C@H](N(Cc2noc(C3CC3)n2)C(C)=O)C1 ZINC000084670798 483998779 /nfs/dbraw/zinc/99/87/79/483998779.db2.gz BAMUBTSEARKXJC-AWEZNQCLSA-N 1 0 304.394 1.946 50 30 DDEARO C=C(C)C[N@@H+]1CC[C@@H](N(Cc2noc(C3CC3)n2)C(C)=O)C1 ZINC000084670800 483999502 /nfs/dbraw/zinc/99/95/02/483999502.db2.gz BAMUBTSEARKXJC-CQSZACIVSA-N 1 0 304.394 1.946 50 30 DDEARO C=CCc1cc(C[N@@H+]2CCCC[C@@H]2C(N)=O)c(O)c(OC)c1 ZINC000025049970 519129403 /nfs/dbraw/zinc/12/94/03/519129403.db2.gz FCBOBXRITYGRRI-CQSZACIVSA-N 1 0 304.390 1.969 50 30 DDEARO C=CC[NH+]=C(NCCNS(C)(=O)=O)N[C@H](C)c1ccccc1 ZINC000078751827 696455208 /nfs/dbraw/zinc/45/52/08/696455208.db2.gz LLWHMJXUEDLBLR-CYBMUJFWSA-N 1 0 324.450 1.018 50 30 DDEARO CN(C)C=[NH+]c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000606347812 699217246 /nfs/dbraw/zinc/21/72/46/699217246.db2.gz RRDFSGCXQBLMLU-UHFFFAOYSA-N 1 0 315.370 1.068 50 30 DDEARO CC[N@@H+]1C[C@H](NS(=O)(=O)c2ccsc2C#N)C(C)(C)C1 ZINC000952994217 721534724 /nfs/dbraw/zinc/53/47/24/721534724.db2.gz XGVMMLNHEWUOJX-LBPRGKRZSA-N 1 0 313.448 1.628 50 30 DDEARO CCO[C@@H](CC[NH+](C)C)CNC(=O)c1ccc(C#N)c(C)n1 ZINC000079056940 185150748 /nfs/dbraw/zinc/15/07/48/185150748.db2.gz LGAIHFQZWCZFBC-AWEZNQCLSA-N 1 0 304.394 1.348 50 30 DDEARO C=C(C)CN(CC)C(=O)CN(C)CC[N@H+](C)C1CCN(C)CC1 ZINC000095446690 185367519 /nfs/dbraw/zinc/36/75/19/185367519.db2.gz XNTDCPKVXACWBI-UHFFFAOYSA-N 1 0 324.513 1.369 50 30 DDEARO N#Cc1cc(N2CC[NH+](C[C@@H]3CCOC3)CC2)ccc1[N+](=O)[O-] ZINC000170596641 197783322 /nfs/dbraw/zinc/78/33/22/197783322.db2.gz ROTKGVRTTKRBDY-ZDUSSCGKSA-N 1 0 316.361 1.625 50 30 DDEARO Cc1c(C[NH2+][C@@H]2CCN(C(=O)C3CC3)C[C@@H]2C)cc(C#N)n1C ZINC000076057873 353394790 /nfs/dbraw/zinc/39/47/90/353394790.db2.gz QJAPLASJNZDTHI-YVEFUNNKSA-N 1 0 314.433 1.942 50 30 DDEARO CC[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000076058529 353395755 /nfs/dbraw/zinc/39/57/55/353395755.db2.gz RAXSDFZYZAPKJG-QMTHXVAHSA-N 1 0 311.382 1.316 50 30 DDEARO CCN1CCO[C@@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)C1 ZINC000110651416 353961232 /nfs/dbraw/zinc/96/12/32/353961232.db2.gz IRXMIKNJWXAMRT-ZIAGYGMSSA-N 1 0 309.316 1.366 50 30 DDEARO CN(C)C(=[NH+]Cc1cccc(NC(=O)[C@@H]2CCCO2)c1)N(C)C ZINC000095948349 193455525 /nfs/dbraw/zinc/45/55/25/193455525.db2.gz FOAMLUHUKMGVEG-HNNXBMFYSA-N 1 0 318.421 1.783 50 30 DDEARO COCC[NH+]1CCC(CNC(=O)c2ccc(C#N)cc2)CC1 ZINC000023127935 182349390 /nfs/dbraw/zinc/34/93/90/182349390.db2.gz YKHHONGWTFOACA-UHFFFAOYSA-N 1 0 301.390 1.646 50 30 DDEARO C[C@@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000063194138 184277834 /nfs/dbraw/zinc/27/78/34/184277834.db2.gz HMLXZYDZLBYESF-DOMZBBRYSA-N 1 0 307.419 1.590 50 30 DDEARO CC1CC[NH+](CCCNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000007728818 406767396 /nfs/dbraw/zinc/76/73/96/406767396.db2.gz RETBOLKISRFWSE-UHFFFAOYSA-N 1 0 321.446 1.959 50 30 DDEARO C#CCNC(=O)N1CCN(CC[N@@H+](C)Cc2ccccc2)CC1 ZINC000078550601 407033359 /nfs/dbraw/zinc/03/33/59/407033359.db2.gz OEGJGBQOLPZHMF-UHFFFAOYSA-N 1 0 314.433 1.079 50 30 DDEARO C=CCN(CC=C)C(=O)C[NH2+][C@]1(CO)CCc2ccccc21 ZINC000089893953 407156619 /nfs/dbraw/zinc/15/66/19/407156619.db2.gz VFLIQLISGSZUMS-SFHVURJKSA-N 1 0 300.402 1.611 50 30 DDEARO C[NH+]=C(NCc1ccco1)NCc1nccn1CC(F)(F)F ZINC000065502936 407244420 /nfs/dbraw/zinc/24/44/20/407244420.db2.gz PYNXEQRHCQAYGC-UHFFFAOYSA-N 1 0 315.299 1.904 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)N(C)C[C@H]2CCCC[C@H]2O)CC1 ZINC000096499763 407273377 /nfs/dbraw/zinc/27/33/77/407273377.db2.gz VGMZGRFACXBPKE-GDBMZVCRSA-N 1 0 309.454 1.829 50 30 DDEARO Cc1c(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)cc(C#N)n1C ZINC000044973828 418434103 /nfs/dbraw/zinc/43/41/03/418434103.db2.gz VYEUVNNXHCNFGD-OAHLLOKOSA-N 1 0 310.405 1.754 50 30 DDEARO CNC(=O)[C@@H]1CCC[C@@H]1[NH2+][C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000252536957 273951970 /nfs/dbraw/zinc/95/19/70/273951970.db2.gz JXPWBBKBGPPHFB-GLQYFDAESA-N 1 0 314.389 1.390 50 30 DDEARO Cc1ccc(NC(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)cc1C#N ZINC000299781107 534181002 /nfs/dbraw/zinc/18/10/02/534181002.db2.gz KNLFKSKBKFFEPW-INIZCTEOSA-N 1 0 313.405 1.378 50 30 DDEARO C[NH+](C)CCCN(CCC#N)C(=O)COc1cccc(F)c1 ZINC000058227179 524053499 /nfs/dbraw/zinc/05/34/99/524053499.db2.gz IQQYEPSHCGRPGJ-UHFFFAOYSA-N 1 0 307.369 1.898 50 30 DDEARO N#C[C@H](NC(=O)[C@H]1CC[N@@H+](C2CCCCC2)C1)[C@@H]1CCOC1 ZINC000095407904 185356392 /nfs/dbraw/zinc/35/63/92/185356392.db2.gz VLQIWXORBYFCDE-LZWOXQAQSA-N 1 0 305.422 1.686 50 30 DDEARO CNC(N[C@H]1CCN(c2ccc(Br)cc2)C1)=[NH+]C ZINC000095351509 193425943 /nfs/dbraw/zinc/42/59/43/193425943.db2.gz MWHNLRXTFMWETE-NSHDSACASA-N 1 0 311.227 1.823 50 30 DDEARO CCN(CCC#N)c1ccc(C[NH2+]CCNC(C)=O)c(C)c1 ZINC000008428718 406788095 /nfs/dbraw/zinc/78/80/95/406788095.db2.gz GAGYHSDQHFXHJE-UHFFFAOYSA-N 1 0 302.422 1.961 50 30 DDEARO Cc1cnn(C[C@H]2CCC[N@H+]2CC(=O)N(C)C(C)(C)C#N)c1 ZINC000072253321 406875835 /nfs/dbraw/zinc/87/58/35/406875835.db2.gz JXUUXKMHNWFDOU-CQSZACIVSA-N 1 0 303.410 1.417 50 30 DDEARO CN1CC[NH+](C2(CNc3nccnc3C#N)CCCC2)CC1 ZINC000534588301 421693527 /nfs/dbraw/zinc/69/35/27/421693527.db2.gz PUKULXJOKGIJKV-UHFFFAOYSA-N 1 0 300.410 1.320 50 30 DDEARO COCCC[NH+]=C(NCCOC)NCc1ccc(F)c(F)c1 ZINC000095405064 696603251 /nfs/dbraw/zinc/60/32/51/696603251.db2.gz XOJVRJKCJOXOBX-UHFFFAOYSA-N 1 0 315.364 1.683 50 30 DDEARO CC[NH+]=C(NCCc1ccn(C(C)C)n1)NCc1nccn1C ZINC000095963029 696603522 /nfs/dbraw/zinc/60/35/22/696603522.db2.gz QJTHBLLZUKKDJR-UHFFFAOYSA-N 1 0 317.441 1.495 50 30 DDEARO COCC[N@@H+]1CC[C@@H](CN(C)Cc2cc(C#N)n(C)c2C)C1 ZINC000952976296 721530504 /nfs/dbraw/zinc/53/05/04/721530504.db2.gz JZYPSLAIHGHARB-HNNXBMFYSA-N 1 0 304.438 1.605 50 30 DDEARO C=C(C)C[NH+]1CCN(CCNC(=O)c2ccc(OC)cc2)CC1 ZINC000069740897 190811137 /nfs/dbraw/zinc/81/11/37/190811137.db2.gz PXARQWLITMDSLJ-UHFFFAOYSA-N 1 0 317.433 1.619 50 30 DDEARO C=CCOc1ccc(CN2CCO[C@@]3(C2)C[NH2+]CCOC3)cc1 ZINC000072152723 191057220 /nfs/dbraw/zinc/05/72/20/191057220.db2.gz LACIJDINAZFZPN-GOSISDBHSA-N 1 0 318.417 1.442 50 30 DDEARO C[C@@H]1CCCN(C(=[NH2+])NCCCNC(=O)c2cccc(O)c2)C1 ZINC000075127936 353349749 /nfs/dbraw/zinc/34/97/49/353349749.db2.gz GRYUWJMGAGIOAL-CYBMUJFWSA-N 1 0 318.421 1.559 50 30 DDEARO C[NH+]=C(NCC[C@H](C)OC)N1CCN(c2ccccc2O)CC1 ZINC000075611891 353372099 /nfs/dbraw/zinc/37/20/99/353372099.db2.gz AQWROOWTFIQCND-AWEZNQCLSA-N 1 0 320.437 1.515 50 30 DDEARO CC(C)N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1ccccc1 ZINC000005006246 181188829 /nfs/dbraw/zinc/18/88/29/181188829.db2.gz HQILJJGMSPTRIL-KRWDZBQOSA-O 1 0 310.377 1.905 50 30 DDEARO Cc1c([C@H](C)[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)cnn1C ZINC000065554447 184365370 /nfs/dbraw/zinc/36/53/70/184365370.db2.gz PJLGDLDCPMMEPL-SWLSCSKDSA-N 1 0 314.389 1.691 50 30 DDEARO C#CC[NH+]1CCC(C(=O)Nc2cccnc2-n2cccn2)CC1 ZINC000065625824 184375477 /nfs/dbraw/zinc/37/54/77/184375477.db2.gz YHWLMUHVWMARFX-UHFFFAOYSA-N 1 0 309.373 1.551 50 30 DDEARO C[C@H](Cn1cccn1)[NH2+]C[C@H](O)COc1ccc(C#N)cc1 ZINC000069777886 406772062 /nfs/dbraw/zinc/77/20/62/406772062.db2.gz KJLFKLMNYPFPHI-HIFRSBDPSA-N 1 0 300.362 1.173 50 30 DDEARO CCOCC[NH+]1CCN(CCOc2cccc(C#N)c2)CC1 ZINC000069739781 406764425 /nfs/dbraw/zinc/76/44/25/406764425.db2.gz PAEVGOHALYTSTQ-UHFFFAOYSA-N 1 0 303.406 1.591 50 30 DDEARO C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000072268220 406876189 /nfs/dbraw/zinc/87/61/89/406876189.db2.gz QICGWDRJLNBVOP-ARFHVFGLSA-N 1 0 305.422 1.437 50 30 DDEARO C[N+](C)(C)CC(=O)N1CCN(c2ccc3ccccc3n2)CC1 ZINC000020058228 406886246 /nfs/dbraw/zinc/88/62/46/406886246.db2.gz RUSGHKPWMDXKQM-UHFFFAOYSA-N 1 0 313.425 1.590 50 30 DDEARO C[NH+](C)CC#CCNC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000075164341 406925809 /nfs/dbraw/zinc/92/58/09/406925809.db2.gz TXCCDZDUATUWHF-UHFFFAOYSA-N 1 0 300.280 1.880 50 30 DDEARO CCOC(=O)CCCC[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000096417403 407262286 /nfs/dbraw/zinc/26/22/86/407262286.db2.gz RCMFVHRROVTOOP-UHFFFAOYSA-N 1 0 316.405 1.809 50 30 DDEARO CN(C)C(=[NH+]Cc1ccc(CN2CCOCC2)cc1)N(C)C ZINC000225545380 407593928 /nfs/dbraw/zinc/59/39/28/407593928.db2.gz XHTHXAJABJBQFU-UHFFFAOYSA-N 1 0 304.438 1.498 50 30 DDEARO C[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)[C@H]1C[NH3+] ZINC000246613556 408303615 /nfs/dbraw/zinc/30/36/15/408303615.db2.gz SGNUMYNBMMEMSY-WFASDCNBSA-N 1 0 307.419 1.447 50 30 DDEARO COCCC[N@@H+]1CC[C@H](CNC(=O)c2cccc(C#N)c2)C1 ZINC000299761587 410612771 /nfs/dbraw/zinc/61/27/71/410612771.db2.gz LDWFHRNUICYFBY-OAHLLOKOSA-N 1 0 301.390 1.646 50 30 DDEARO C=CCC[NH+]1CCC(Nc2nc3c(cnn3C)c(=O)[nH]2)CC1 ZINC000521398460 417005614 /nfs/dbraw/zinc/00/56/14/417005614.db2.gz HOPZVPZFCFMRBC-UHFFFAOYSA-N 1 0 302.382 1.521 50 30 DDEARO C[N@H+]1C[C@H]2CN(C(=O)[C@@H](C#N)Cc3ccc(C#N)cc3)C[C@H]2C1 ZINC000253420214 222249248 /nfs/dbraw/zinc/24/92/48/222249248.db2.gz GIPHUJDOEKWTJB-ZACQAIPSSA-N 1 0 308.385 1.261 50 30 DDEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(c1nc(C)ccc1C#N)C2 ZINC000095375289 274033548 /nfs/dbraw/zinc/03/35/48/274033548.db2.gz NTESDDUVSYRPAW-GDBMZVCRSA-N 1 0 300.406 1.809 50 30 DDEARO N#Cc1nccnc1N1CCCO[C@H](C[NH+]2CCCCC2)C1 ZINC000670471901 484849404 /nfs/dbraw/zinc/84/94/04/484849404.db2.gz WPAZEVKAMQBSHK-CQSZACIVSA-N 1 0 301.394 1.429 50 30 DDEARO C=CCc1ccc(OCCOCC[NH2+]CCN(C)C)c(OC)c1 ZINC000020418917 519137060 /nfs/dbraw/zinc/13/70/60/519137060.db2.gz CQXALLGSJJUDFV-UHFFFAOYSA-N 1 0 322.449 1.970 50 30 DDEARO [NH2+]=C(NCc1ccnc(OC2CCCC2)c1)NC[C@H]1CCCO1 ZINC000069737783 526800796 /nfs/dbraw/zinc/80/07/96/526800796.db2.gz BEDNDRFMBYTVCJ-OAHLLOKOSA-N 1 0 318.421 1.986 50 30 DDEARO C[NH+]=C(NCCOC)NCc1ccc(OC)c(OC(F)F)c1 ZINC000084136311 696556133 /nfs/dbraw/zinc/55/61/33/696556133.db2.gz NLYVKUCLQCQFQI-UHFFFAOYSA-N 1 0 317.336 1.608 50 30 DDEARO C=CCNC(NCc1cc(C)on1)=[NH+]CCCOCCOC ZINC000095397724 696603239 /nfs/dbraw/zinc/60/32/39/696603239.db2.gz NFDHKVNMPSRAEE-UHFFFAOYSA-N 1 0 310.398 1.257 50 30 DDEARO CC[NH+]=C(NCC(=O)N(C)C)NCc1cc(C)c(F)c(C)c1 ZINC000095975703 696603536 /nfs/dbraw/zinc/60/35/36/696603536.db2.gz NREISCYOJUMAJB-UHFFFAOYSA-N 1 0 308.401 1.586 50 30 DDEARO COC[C@H](C)NC(=[NH2+])NC[C@H]1CCN(c2ccccc2OC)C1 ZINC000072272555 191095228 /nfs/dbraw/zinc/09/52/28/191095228.db2.gz OERJUZNQVDISLE-UONOGXRCSA-N 1 0 320.437 1.461 50 30 DDEARO Cc1ccc([C@@H](CNC(=[NH2+])N2CCCC2)N2CCOCC2)cc1 ZINC000075127451 353349824 /nfs/dbraw/zinc/34/98/24/353349824.db2.gz CYXSUSVUOGLKBU-QGZVFWFLSA-N 1 0 316.449 1.779 50 30 DDEARO CCc1cccc(CC)c1NC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000003564407 181035399 /nfs/dbraw/zinc/03/53/99/181035399.db2.gz XBJNPRDMMHISSS-UHFFFAOYSA-O 1 0 312.393 1.837 50 30 DDEARO C#CC[N@@H+](C[C@H](O)CN1CCOCC1)[C@H]1CCc2ccccc21 ZINC000110657164 353961637 /nfs/dbraw/zinc/96/16/37/353961637.db2.gz QDKKZHFMMCJDRK-MJGOQNOKSA-N 1 0 314.429 1.302 50 30 DDEARO CN(CC(=O)N1CCCC[C@H]1C[NH+](C)C)c1ccc(C#N)cn1 ZINC000069922674 406791067 /nfs/dbraw/zinc/79/10/67/406791067.db2.gz YMPQLKLFMSFEKJ-HNNXBMFYSA-N 1 0 315.421 1.332 50 30 DDEARO N#Cc1ccnc(NC2CC[NH+]([C@H]3CCOC3)CC2)c1[N+](=O)[O-] ZINC000089603446 407140794 /nfs/dbraw/zinc/14/07/94/407140794.db2.gz IDGYWTNCSXGBOU-ZDUSSCGKSA-N 1 0 317.349 1.527 50 30 DDEARO COc1ccc(C[NH2+][C@@H]2CCN(C(C)=O)C[C@H]2C)cc1C#N ZINC000089937460 407159963 /nfs/dbraw/zinc/15/99/63/407159963.db2.gz JLLBIDQMRXAIGU-MLGOLLRUSA-N 1 0 301.390 1.913 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C(C)C)C2CCC2)CC1 ZINC000091622552 407181641 /nfs/dbraw/zinc/18/16/41/407181641.db2.gz ZKZHAWCPZMEWIT-KRWDZBQOSA-N 1 0 320.481 1.942 50 30 DDEARO CC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)NC1CCCCC1 ZINC000095948119 407216294 /nfs/dbraw/zinc/21/62/94/407216294.db2.gz KNLPLNSZJDFDPT-GFCCVEGCSA-N 1 0 301.456 1.309 50 30 DDEARO C[C@@H]1CCCN(C(=[NH2+])NCCC2CCS(=O)(=O)CC2)C1 ZINC000170591339 407444345 /nfs/dbraw/zinc/44/43/45/407444345.db2.gz ARTJWNJMRXJBDE-GFCCVEGCSA-N 1 0 301.456 1.248 50 30 DDEARO C=CC[N@@H+](C[C@@H](O)COC)C[C@H]1CC(c2ccccc2)=NO1 ZINC000247900962 408514000 /nfs/dbraw/zinc/51/40/00/408514000.db2.gz VUOUPEAHEUICLI-HZPDHXFCSA-N 1 0 304.390 1.675 50 30 DDEARO CC(C)[NH+]=C(NCc1nc(C2CC2)no1)NC[C@H]1CCCCO1 ZINC000195564390 222204587 /nfs/dbraw/zinc/20/45/87/222204587.db2.gz DPIDLJVZYFKLRV-CYBMUJFWSA-N 1 0 321.425 1.960 50 30 DDEARO N#CC1(NC(=O)CN2CCC[C@@H]([NH+]3CCCC3)C2)CCCCC1 ZINC000076681086 303145289 /nfs/dbraw/zinc/14/52/89/303145289.db2.gz SKZSPGPEGMMANB-MRXNPFEDSA-N 1 0 318.465 1.889 50 30 DDEARO [NH2+]=C(NCCCS(=O)(=O)Cc1ccccc1)N1CCCCC1 ZINC000097001290 696604690 /nfs/dbraw/zinc/60/46/90/696604690.db2.gz NZNJZOWJBGNEDV-UHFFFAOYSA-N 1 0 323.462 1.792 50 30 DDEARO N#Cc1cnc(NC[C@@H]2CCC[N@@H+](C3CCCC3)C2)nc1N ZINC000826799178 759309540 /nfs/dbraw/zinc/30/95/40/759309540.db2.gz ATJWTPKPGPXJJF-LBPRGKRZSA-N 1 0 300.410 1.997 50 30 DDEARO C#CCCC1(CCC(=O)NCC(C)(C)N2CC[NH+](C)CC2)N=N1 ZINC000952883617 775644598 /nfs/dbraw/zinc/64/45/98/775644598.db2.gz XXMHRYDMDUEHOA-UHFFFAOYSA-N 1 0 319.453 1.484 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)NCC(C)(C)[C@H](O)C(C)C)CC1 ZINC000095436903 185365108 /nfs/dbraw/zinc/36/51/08/185365108.db2.gz KUAZCWMSYZAOHL-OAHLLOKOSA-N 1 0 311.470 1.979 50 30 DDEARO C=CCNC(=O)[C@@H](C)[NH+]1CCc2cc(OC)c(OC)cc2CC1 ZINC000138736688 186018219 /nfs/dbraw/zinc/01/82/19/186018219.db2.gz DOPXUTLBYKCNPO-CYBMUJFWSA-N 1 0 318.417 1.795 50 30 DDEARO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCC23CCOCC3)cc1 ZINC000253393863 186303841 /nfs/dbraw/zinc/30/38/41/186303841.db2.gz DBVPIFOJUKWRKU-HNNXBMFYSA-N 1 0 302.374 1.553 50 30 DDEARO C[C@H]([NH2+][C@H]1CCN(S(C)(=O)=O)C[C@H]1C)c1ccc(C#N)cc1 ZINC000076057183 353395106 /nfs/dbraw/zinc/39/51/06/353395106.db2.gz YBKNYUMIVUXZMD-WWGRRREGSA-N 1 0 321.446 1.879 50 30 DDEARO C=CCNC(NCCC(=O)NCCOC)=[NH+]C1CCCCC1 ZINC000075583186 353369693 /nfs/dbraw/zinc/36/96/93/353369693.db2.gz CXGSHNCRRMDSTP-UHFFFAOYSA-N 1 0 310.442 1.193 50 30 DDEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc3c(c2)OCO3)n1C ZINC000004602427 181129318 /nfs/dbraw/zinc/12/93/18/181129318.db2.gz QPBOEVWNQYHIPY-UHFFFAOYSA-N 1 0 301.302 1.540 50 30 DDEARO COc1ccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1 ZINC000020503572 182225435 /nfs/dbraw/zinc/22/54/35/182225435.db2.gz YJTMNLSMFWLPKX-UHFFFAOYSA-N 1 0 312.333 1.211 50 30 DDEARO N#CCCN1C(=O)N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000058179274 184084959 /nfs/dbraw/zinc/08/49/59/184084959.db2.gz IHLAWKNKYRXFAK-KRWDZBQOSA-N 1 0 312.373 1.487 50 30 DDEARO C#CC[NH+]1CCC(C(=O)N[C@](C)(CO)C2CCCCC2)CC1 ZINC000157977956 197231780 /nfs/dbraw/zinc/23/17/80/197231780.db2.gz CHNNVNIYUPVZHD-GOSISDBHSA-N 1 0 306.450 1.779 50 30 DDEARO COc1c2c(cc3c1[C@H](C#CC[NH+](C)C)N(C)CC3)OCO2 ZINC000000487547 406651079 /nfs/dbraw/zinc/65/10/79/406651079.db2.gz HCRWMYVSNAZZNT-ZDUSSCGKSA-N 1 0 302.374 1.518 50 30 biogenic DDEARO Cc1nnc(N(C)CC2CC[NH+](C[C@H](C)O)CC2)c(C#N)c1C ZINC000069665878 406753300 /nfs/dbraw/zinc/75/33/00/406753300.db2.gz SIPIKBSQRHQFBK-LBPRGKRZSA-N 1 0 317.437 1.494 50 30 DDEARO O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(Cl)cc1 ZINC000003176798 406714524 /nfs/dbraw/zinc/71/45/24/406714524.db2.gz ZDGKAPBBFJVVCE-UHFFFAOYSA-O 1 0 319.768 1.233 50 30 DDEARO CC(C)CCNC(=[NH2+])NCc1ccccc1Cn1cncn1 ZINC000069536089 406730589 /nfs/dbraw/zinc/73/05/89/406730589.db2.gz HCPOERHZFNNZAN-UHFFFAOYSA-N 1 0 300.410 1.777 50 30 DDEARO C[NH+]=C(NCCCN1CCOCC1)NCc1ccccc1F ZINC000072271904 406877448 /nfs/dbraw/zinc/87/74/48/406877448.db2.gz FLRYVRBDBMIFBJ-UHFFFAOYSA-N 1 0 308.401 1.213 50 30 DDEARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2cccc(C#N)c2)C1 ZINC000028011864 406915393 /nfs/dbraw/zinc/91/53/93/406915393.db2.gz MNDMFKNBKULGAQ-INIZCTEOSA-N 1 0 301.390 1.645 50 30 DDEARO Cc1cc(C#N)ccc1C(=O)NC[C@H]1CCCC[N@@H+]1CCO ZINC000331296958 411064883 /nfs/dbraw/zinc/06/48/83/411064883.db2.gz CXIDGHUGWCIFEJ-OAHLLOKOSA-N 1 0 301.390 1.443 50 30 DDEARO C=CCn1c(C[NH2+]C)nnc1S[C@@H](C)C(=O)NC1CCCC1 ZINC000426547653 419504270 /nfs/dbraw/zinc/50/42/70/419504270.db2.gz RREOTKCMWHSZRF-NSHDSACASA-N 1 0 323.466 1.723 50 30 DDEARO [NH2+]=C(NC[C@H](c1ccccc1)C(F)(F)F)N1CCOCC1 ZINC000185954488 274931790 /nfs/dbraw/zinc/93/17/90/274931790.db2.gz GTWZCDZLBRNMPC-GFCCVEGCSA-N 1 0 301.312 1.979 50 30 DDEARO CCC(NCCN1CC[NH2+]CC1)=C1C(=O)CC(C)(C)CC1=O ZINC000100590678 278614794 /nfs/dbraw/zinc/61/47/94/278614794.db2.gz JBDGJQJYAWOZMI-UHFFFAOYSA-N 1 0 307.438 1.104 50 30 DDEARO C=CCc1cc(C[N@@H+]2CCCC[C@H]2C(N)=O)c(O)c(OC)c1 ZINC000025049975 519130434 /nfs/dbraw/zinc/13/04/34/519130434.db2.gz FCBOBXRITYGRRI-AWEZNQCLSA-N 1 0 304.390 1.969 50 30 DDEARO CC(=O)NCCCNC(NCc1ccc(F)cc1)=[NH+]C1CC1 ZINC000073547090 696405524 /nfs/dbraw/zinc/40/55/24/696405524.db2.gz LGTYUZKJFVKJBJ-UHFFFAOYSA-N 1 0 306.385 1.550 50 30 DDEARO CC[NH+]=C(NCCCOC)NC[C@H](CO)Cc1ccccc1 ZINC000095350529 696602931 /nfs/dbraw/zinc/60/29/31/696602931.db2.gz KSTOFFKVQXRXAD-MRXNPFEDSA-N 1 0 307.438 1.429 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)Cn2cc(C)cn2)C1 ZINC000952977853 721530799 /nfs/dbraw/zinc/53/07/99/721530799.db2.gz LFFNHXHKESHTEG-INIZCTEOSA-N 1 0 302.422 1.433 50 30 DDEARO CC[N@@H+]1CCC[C@@H]1CNC=C1C(=O)Oc2ccccc2C1=O ZINC000823110166 758274885 /nfs/dbraw/zinc/27/48/85/758274885.db2.gz BWMDSQKSXPOGND-SLQMCABGSA-N 1 0 300.358 1.746 50 30 DDEARO C#CC[NH+]1CCC(NCc2nncn2CCc2ccccc2)CC1 ZINC000952959741 775659924 /nfs/dbraw/zinc/65/99/24/775659924.db2.gz QVOAWIWKWPOFJY-UHFFFAOYSA-N 1 0 323.444 1.708 50 30 DDEARO Cn1c(N)[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000048520811 352541702 /nfs/dbraw/zinc/54/17/02/352541702.db2.gz FGZDMKRIESNQHV-UHFFFAOYSA-O 1 0 311.321 1.839 50 30 DDEARO C[NH+]=C(NCCc1ccco1)NC1CCN(C(=O)OC)CC1 ZINC000154134169 354204206 /nfs/dbraw/zinc/20/42/06/354204206.db2.gz QBWYAZWKOVUGIZ-UHFFFAOYSA-N 1 0 308.382 1.218 50 30 DDEARO CC[NH+]=C(NCc1nnc2n1CCC2)NCC(C1CC1)C1CC1 ZINC000073400820 191312275 /nfs/dbraw/zinc/31/22/75/191312275.db2.gz HBCKBAJVZOPTDJ-UHFFFAOYSA-N 1 0 316.453 1.716 50 30 DDEARO CCNC(NCc1ccc(S(=O)(=O)N(C)C)cc1)=[NH+]CC ZINC000195529794 201398583 /nfs/dbraw/zinc/39/85/83/201398583.db2.gz SSFXVWZINZTYIW-UHFFFAOYSA-N 1 0 312.439 1.012 50 30 DDEARO N#Cc1ccc(OCC[N@@H+]2CCC[C@H](Cn3cncn3)C2)cc1 ZINC000069925078 406791019 /nfs/dbraw/zinc/79/10/19/406791019.db2.gz JOETYJYWMYTWTC-INIZCTEOSA-N 1 0 311.389 1.941 50 30 DDEARO N#Cc1cc(N2CC[NH+](C[C@H]3CCOC3)CC2)ccc1[N+](=O)[O-] ZINC000170596642 407446621 /nfs/dbraw/zinc/44/66/21/407446621.db2.gz ROTKGVRTTKRBDY-CYBMUJFWSA-N 1 0 316.361 1.625 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C ZINC000246803422 408345778 /nfs/dbraw/zinc/34/57/78/408345778.db2.gz SYZZXNCAUVWDPZ-UKRRQHHQSA-N 1 0 319.430 1.724 50 30 DDEARO C#C[C@@](C)(CC)[NH2+]CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408523178 418809247 /nfs/dbraw/zinc/80/92/47/418809247.db2.gz HTDWKLRHDJDFEO-AWEZNQCLSA-N 1 0 310.375 1.760 50 30 DDEARO [NH2+]=C(NCCOc1ncccc1C(F)(F)F)N1CCOCC1 ZINC000095972374 696603427 /nfs/dbraw/zinc/60/34/27/696603427.db2.gz OTSPPBGGGHFQTC-UHFFFAOYSA-N 1 0 318.299 1.126 50 30 DDEARO CC[NH+]=C(NCc1noc(C)n1)N(C)Cc1ccc(OC)cc1 ZINC000095964939 696603446 /nfs/dbraw/zinc/60/34/46/696603446.db2.gz AQSUPQDDJLAIFB-UHFFFAOYSA-N 1 0 317.393 1.984 50 30 DDEARO CC#CCNC(=O)C[C@]1(O)CCC[N@H+](Cc2ccccc2)C1 ZINC000585088695 539556421 /nfs/dbraw/zinc/55/64/21/539556421.db2.gz RWDBRRSLBOIBAB-GOSISDBHSA-N 1 0 300.402 1.543 50 30 DDEARO CCn1nc2c(cc1=O)C[N@@H+](CCOc1ccc(C#N)cc1)CC2 ZINC000072302270 191115714 /nfs/dbraw/zinc/11/57/14/191115714.db2.gz QACTWHKJEPGGFM-UHFFFAOYSA-N 1 0 324.384 1.572 50 30 DDEARO C[NH+]=C(NCCCN1CCOCC1)NCc1ccc(OC)cc1 ZINC000075583277 353369755 /nfs/dbraw/zinc/36/97/55/353369755.db2.gz JRKFMHQDCOXCET-UHFFFAOYSA-N 1 0 320.437 1.083 50 30 DDEARO CC(C)N1C(=O)N[C@]2(CC[N@H+](Cc3cccc(C#N)c3)C2)C1=O ZINC000084597398 353724534 /nfs/dbraw/zinc/72/45/34/353724534.db2.gz HPBLTOOZOIBLLQ-KRWDZBQOSA-N 1 0 312.373 1.463 50 30 DDEARO CC#CCn1nc(CC2CC[NH2+]CC2)n(-c2ccccc2)c1=O ZINC000065422657 184341960 /nfs/dbraw/zinc/34/19/60/184341960.db2.gz LADXUFZXEQWFBU-UHFFFAOYSA-N 1 0 310.401 1.599 50 30 DDEARO COc1c2c(cc3c1[C@@H](C#CC(C)(C)O)[N+](C)(C)CC3)OCO2 ZINC000008879451 406797132 /nfs/dbraw/zinc/79/71/32/406797132.db2.gz IJGOOJXBQTUMDB-CYBMUJFWSA-N 1 0 318.393 1.872 50 30 DDEARO N#Cc1ccc(CN2CCC[N@H+](CCn3cccn3)CC2)cc1 ZINC000071824685 406847699 /nfs/dbraw/zinc/84/76/99/406847699.db2.gz SUDVYJMKEPIDJS-UHFFFAOYSA-N 1 0 309.417 1.963 50 30 DDEARO CC(C)(CO)[NH+]1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000072289209 406879330 /nfs/dbraw/zinc/87/93/30/406879330.db2.gz SSMRNOADSOCGKQ-UHFFFAOYSA-N 1 0 304.350 1.359 50 30 DDEARO C=C(C)COc1ccc(C(=O)NCC[NH+]2CCC(O)CC2)cc1 ZINC000055371575 407201672 /nfs/dbraw/zinc/20/16/72/407201672.db2.gz JTIPLILAVLIQNV-UHFFFAOYSA-N 1 0 318.417 1.828 50 30 DDEARO CC(C)[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000107059120 407369068 /nfs/dbraw/zinc/36/90/68/407369068.db2.gz RLGGYLSDWFHFHF-XJKSGUPXSA-N 1 0 321.446 1.706 50 30 DDEARO CCNC(NC[C@H](c1cccnc1)N1CCOCC1)=[NH+]CC ZINC000195529787 407465433 /nfs/dbraw/zinc/46/54/33/407465433.db2.gz BXIDEPZKPZTECA-OAHLLOKOSA-N 1 0 305.426 1.030 50 30 DDEARO N#Cc1ccc(C[NH2+]C[C@@H]([C@@H]2CCOC2)N2CCOCC2)cc1 ZINC000048711049 418473992 /nfs/dbraw/zinc/47/39/92/418473992.db2.gz GCQVDPNCDPMPRP-MSOLQXFVSA-N 1 0 315.417 1.385 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)NC[C@@](C)(O)c2ccccc2)CC1 ZINC000072285093 518860044 /nfs/dbraw/zinc/86/00/44/518860044.db2.gz AUOUOATVWAYJEE-GOSISDBHSA-N 1 0 317.433 1.844 50 30 DDEARO C=CCOc1ccccc1C(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCN1C ZINC000585130248 771962554 /nfs/dbraw/zinc/96/25/54/771962554.db2.gz LENIWPSAKWNBHF-GOEBONIOSA-N 1 0 317.433 1.616 50 30 DDEARO N#Cc1ccc(N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)nc1 ZINC000069738148 190808592 /nfs/dbraw/zinc/80/85/92/190808592.db2.gz BNPYYKXWZCADMQ-QGZVFWFLSA-N 1 0 308.385 1.809 50 30 DDEARO COCCCNC(NCCCc1nc(C)no1)=[NH+]C1CCCC1 ZINC000075151843 353350144 /nfs/dbraw/zinc/35/01/44/353350144.db2.gz GWUPPJPTIIEBPP-UHFFFAOYSA-N 1 0 323.441 1.825 50 30 DDEARO Cc1nc(C(=O)N(CC[NH+](C)C)Cc2ccccn2)ccc1C#N ZINC000071885757 406861660 /nfs/dbraw/zinc/86/16/60/406861660.db2.gz NTJKAUCBOPKKMB-UHFFFAOYSA-N 1 0 323.400 1.861 50 30 DDEARO CS(=O)(=O)Cc1cccc(CNC(=[NH2+])NCC2CCC2)c1 ZINC000072272542 406877911 /nfs/dbraw/zinc/87/79/11/406877911.db2.gz UZVNEEOMXVTDKK-UHFFFAOYSA-N 1 0 309.435 1.436 50 30 DDEARO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@@H]3O5 ZINC000026259212 406903109 /nfs/dbraw/zinc/90/31/09/406903109.db2.gz UIQMVEYFGZJHCZ-QVAFBQAKSA-N 1 0 311.381 1.754 50 30 DDEARO C[NH+](C)Cc1ccc(C(N)=O)cc1NC(=O)c1cccc(C#N)c1 ZINC000076019150 406950940 /nfs/dbraw/zinc/95/09/40/406950940.db2.gz AUOBPHNQIQAJCH-UHFFFAOYSA-N 1 0 322.368 1.971 50 30 DDEARO CC(C)(C)OC(=O)N1CCN2C(NCC(F)F)=[NH+]C[C@H]2C1 ZINC000097014105 407275322 /nfs/dbraw/zinc/27/53/22/407275322.db2.gz JWZZXARQLIGSLI-VIFPVBQESA-N 1 0 304.341 1.132 50 30 DDEARO C[C@H](O)C[N@@H+]1CCN(CCOc2cccc(C#N)c2)C[C@H]1C ZINC000106840984 407362567 /nfs/dbraw/zinc/36/25/67/407362567.db2.gz XDRGMPHTRPASAJ-CABCVRRESA-N 1 0 303.406 1.324 50 30 DDEARO C=CCN1CC[C@@]2(C[N@H+](C3CCOCC3)CCN2C)CCC1=O ZINC000107696286 407378409 /nfs/dbraw/zinc/37/84/09/407378409.db2.gz PBGGNLNAGFATLQ-GOSISDBHSA-N 1 0 321.465 1.350 50 30 DDEARO CC[NH+](CC)CC[C@@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000225535656 407594697 /nfs/dbraw/zinc/59/46/97/407594697.db2.gz ADLJGIMGQPRCDZ-ZDUSSCGKSA-N 1 0 306.366 1.971 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCc1cc(=O)c(OC)co1 ZINC000426517581 419494009 /nfs/dbraw/zinc/49/40/09/419494009.db2.gz MEEQBQZQXNBPHB-UHFFFAOYSA-N 1 0 308.363 1.177 50 30 DDEARO C[C@@H]1C[NH+](C[C@@H]2CCCN2c2ccc(C#N)nn2)C[C@@H](C)O1 ZINC000160492398 274350649 /nfs/dbraw/zinc/35/06/49/274350649.db2.gz XTDACOAFDRCFFX-NFAWXSAZSA-N 1 0 301.394 1.426 50 30 DDEARO CC1CCN(C(=O)CO[NH+]=C(N)c2ccc(N(C)C)cc2)CC1 ZINC000079863468 696464282 /nfs/dbraw/zinc/46/42/82/696464282.db2.gz MKOOGMKHBFAZSV-UHFFFAOYSA-N 1 0 318.421 1.648 50 30 DDEARO CC[NH+](CC)[C@H]1CCN(C(=O)NC2CCN(CC#N)CC2)C1 ZINC000095404604 185355380 /nfs/dbraw/zinc/35/53/80/185355380.db2.gz UYOXRTWDPUQBDK-HNNXBMFYSA-N 1 0 307.442 1.100 50 30 DDEARO O=C1CCCN1C1CC[NH+](Cc2cc(C#CCO)cs2)CC1 ZINC000071754505 191024915 /nfs/dbraw/zinc/02/49/15/191024915.db2.gz CSIYNPOPGZGTGU-UHFFFAOYSA-N 1 0 318.442 1.679 50 30 DDEARO COc1cc[nH+]c(N2CCN(C(=O)C#Cc3ccccc3)CC2)c1 ZINC000176232146 198562413 /nfs/dbraw/zinc/56/24/13/198562413.db2.gz BCUSCJANFQNDGX-UHFFFAOYSA-N 1 0 321.380 1.791 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C[NH3+])c(F)c1 ZINC000237904271 202386282 /nfs/dbraw/zinc/38/62/82/202386282.db2.gz CXAFHGLAIUHGMB-AAEUAGOBSA-N 1 0 311.382 1.493 50 30 DDEARO C=CCN1CC[C@]2(CN(Cc3ncc[nH]3)CC[N@H+]2C)CCC1=O ZINC000091756320 193102818 /nfs/dbraw/zinc/10/28/18/193102818.db2.gz KSLCLXBQFKUNCF-KRWDZBQOSA-N 1 0 317.437 1.094 50 30 DDEARO Cc1nnc(NCCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000024056089 182374339 /nfs/dbraw/zinc/37/43/39/182374339.db2.gz QGFPZTNVEGLTBI-TXEJJXNPSA-N 1 0 303.410 1.876 50 30 DDEARO CCOC(=O)C=C(C)NNc1[nH+]c(C)cc(COC)c1C#N ZINC000035155186 182757697 /nfs/dbraw/zinc/75/76/97/182757697.db2.gz HVLMQZMBSRHAPO-YRNVUSSQSA-N 1 0 304.350 1.792 50 30 DDEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)COc2ccc(C#N)cc2)C1 ZINC000058210283 184088835 /nfs/dbraw/zinc/08/88/35/184088835.db2.gz ISJHBJWISSDAQN-OAHLLOKOSA-N 1 0 301.390 1.784 50 30 DDEARO COc1ccc(C(=O)ONC(=N)c2cccnc2)cc1OC ZINC000004171324 406722503 /nfs/dbraw/zinc/72/25/03/406722503.db2.gz QGGMLORAAYMXCC-UHFFFAOYSA-N 1 0 301.302 1.576 50 30 DDEARO C[C@@H](O)C[N@@H+]1CCN(CCOc2cccc(C#N)c2)C[C@H]1C ZINC000071864574 406855601 /nfs/dbraw/zinc/85/56/01/406855601.db2.gz XDRGMPHTRPASAJ-HUUCEWRRSA-N 1 0 303.406 1.324 50 30 DDEARO C[NH+]1CCC(C#N)(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000071882363 406860788 /nfs/dbraw/zinc/86/07/88/406860788.db2.gz HKGIQMRYWFGJBS-AATRIKPKSA-N 1 0 314.345 1.712 50 30 DDEARO CCOCCCNC(=[NH2+])NCCNC(=O)CC1CCCCC1 ZINC000072272563 406877906 /nfs/dbraw/zinc/87/79/06/406877906.db2.gz XUIBXOFJEPVZAF-UHFFFAOYSA-N 1 0 312.458 1.404 50 30 DDEARO CC(C)[NH+]=C(NCc1ccccc1)NCC1(O)CCOCC1 ZINC000072283267 406878005 /nfs/dbraw/zinc/87/80/05/406878005.db2.gz NXRMQSOTOKZHFL-UHFFFAOYSA-N 1 0 305.422 1.672 50 30 DDEARO C=CCNC(=O)[C@@H](C)[N@@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000036397378 406980773 /nfs/dbraw/zinc/98/07/73/406980773.db2.gz SSRBZZQLPVSEMG-CYBMUJFWSA-N 1 0 306.406 1.869 50 30 DDEARO C[C@@H]1C[N@@H+](CCCCNC(=O)c2ccc(C#N)cn2)C[C@H](C)O1 ZINC000085457322 407102903 /nfs/dbraw/zinc/10/29/03/407102903.db2.gz IMTWJZPGBDNPCK-OKILXGFUSA-N 1 0 316.405 1.572 50 30 DDEARO N#CC1(NC(=O)CN2CCC([NH+]3CCCCC3)CC2)CCCC1 ZINC000052004748 407146628 /nfs/dbraw/zinc/14/66/28/407146628.db2.gz ZVHVOIQUILOKEB-UHFFFAOYSA-N 1 0 318.465 1.889 50 30 DDEARO N#Cc1ccc(OCC[NH+]2CCC(N3CCNC3=O)CC2)cc1 ZINC000052216378 407149083 /nfs/dbraw/zinc/14/90/83/407149083.db2.gz UUDWBCFURQOWHQ-UHFFFAOYSA-N 1 0 314.389 1.427 50 30 DDEARO C=CC[N@@H+](CCC(=O)NC(=O)NC)Cc1ccc(OC)cc1 ZINC000054272508 407181629 /nfs/dbraw/zinc/18/16/29/407181629.db2.gz MVLXMLQQDRHOKM-UHFFFAOYSA-N 1 0 305.378 1.529 50 30 DDEARO C[C@@](CO)([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)C1CCCCC1 ZINC000077656929 337370973 /nfs/dbraw/zinc/37/09/73/337370973.db2.gz ZWJKMXJNEJDHDD-SJORKVTESA-N 1 0 307.438 1.716 50 30 DDEARO CC(C)(O)C#Cc1ccc(C(=O)NCC[NH+]2CCCCC2)o1 ZINC000828166488 759507589 /nfs/dbraw/zinc/50/75/89/759507589.db2.gz OHDFPNAUDUACFU-UHFFFAOYSA-N 1 0 304.390 1.618 50 30 DDEARO C#CCCC1(CCC(=O)N2CC[NH+](C3CCOCC3)CC2)N=N1 ZINC000952881564 775637101 /nfs/dbraw/zinc/63/71/01/775637101.db2.gz NXWTXPUXRREGJG-UHFFFAOYSA-N 1 0 318.421 1.665 50 30 DDEARO Cc1noc([C@]23CN(c4ncccc4C#N)C[C@H]2C[N@H+](C)CC3)n1 ZINC000685940324 539564617 /nfs/dbraw/zinc/56/46/17/539564617.db2.gz DQHFGINSIBMWFZ-RHSMWYFYSA-N 1 0 324.388 1.354 50 30 DDEARO CC[C@H]1CN(Cc2cc(C#N)ccc2F)CC[N@@H+]1C[C@@H](C)O ZINC000072279737 191100051 /nfs/dbraw/zinc/10/00/51/191100051.db2.gz XZIUFPYWNSGKGJ-CJNGLKHVSA-N 1 0 305.397 1.974 50 30 DDEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000006786473 181388594 /nfs/dbraw/zinc/38/85/94/181388594.db2.gz CFOGXTKFTITWQM-UHFFFAOYSA-O 1 0 308.720 1.504 50 30 DDEARO N#Cc1csc(CN2CCN(C(=O)C[NH+]3CCCC3)CC2)c1 ZINC000093047157 193196959 /nfs/dbraw/zinc/19/69/59/193196959.db2.gz VUWRHSVYLWCWEP-UHFFFAOYSA-N 1 0 318.446 1.360 50 30 DDEARO C#CCOC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020725638 182244051 /nfs/dbraw/zinc/24/40/51/182244051.db2.gz LSMMOVRXHJANFH-MRXNPFEDSA-N 1 0 308.809 1.473 50 30 DDEARO C=CCNc1ccc(C(=O)N2CCN3CC[N@@H+](C)C[C@H]3C2)cc1 ZINC000065535302 184362467 /nfs/dbraw/zinc/36/24/67/184362467.db2.gz COTNIYLSNBJSCR-KRWDZBQOSA-N 1 0 314.433 1.356 50 30 DDEARO C[C@@H](O)C[N@@H+]1CCN(CCOc2ccccc2C#N)C[C@@H]1C ZINC000071864590 406854879 /nfs/dbraw/zinc/85/48/79/406854879.db2.gz NQLMLVXRYWVBOH-LSDHHAIUSA-N 1 0 303.406 1.324 50 30 DDEARO N#CCN(CC#N)C(=O)[C@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000060336109 407224755 /nfs/dbraw/zinc/22/47/55/407224755.db2.gz BJLRVUVBUNETSF-HNNXBMFYSA-N 1 0 314.364 1.913 50 30 DDEARO CN(C(=O)c1ccnc(OCC[NH+](C)C)c1)C1(C#N)CCC1 ZINC000096487368 407272366 /nfs/dbraw/zinc/27/23/66/407272366.db2.gz AUHOFROVDCPLIZ-UHFFFAOYSA-N 1 0 302.378 1.540 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](Cc1ccc(OC)cc1)CC1CC1 ZINC000036102433 518313300 /nfs/dbraw/zinc/31/33/00/518313300.db2.gz NTBQRZCCRDUSBT-QGZVFWFLSA-N 1 0 303.402 1.918 50 30 DDEARO C[C@@H]1CCCN(C(=[NH2+])NCc2ccccc2CS(C)(=O)=O)C1 ZINC000097227346 696605523 /nfs/dbraw/zinc/60/55/23/696605523.db2.gz VEDRAVMCTHVLPV-CYBMUJFWSA-N 1 0 323.462 1.778 50 30 DDEARO N#Cc1ccc(NC(=O)NCCC[N@H+]2CCC[C@@H]2C(N)=O)cc1 ZINC000072271487 191094608 /nfs/dbraw/zinc/09/46/08/191094608.db2.gz PDLUFXRPKRUVIK-CQSZACIVSA-N 1 0 315.377 1.020 50 30 DDEARO CCn1ncc2c1CCC[C@@H]2[NH2+][C@H](C)C(=O)N(C)CCC#N ZINC000076046987 353392914 /nfs/dbraw/zinc/39/29/14/353392914.db2.gz AFNKGTJTSGOJBU-OCCSQVGLSA-N 1 0 303.410 1.631 50 30 DDEARO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1C1CC[NH2+]CC1 ZINC000085432446 192504997 /nfs/dbraw/zinc/50/49/97/192504997.db2.gz PBOPPPCBOWCDBZ-LBPRGKRZSA-N 1 0 310.357 1.877 50 30 DDEARO Cn1ccc(C[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)cc1=O ZINC000065475353 184352130 /nfs/dbraw/zinc/35/21/30/184352130.db2.gz INFGASZGRTUBCU-MRXNPFEDSA-N 1 0 323.400 1.586 50 30 DDEARO Cc1nnc(NCC2CC[NH+](C[C@@H](C)O)CC2)c(C#N)c1C ZINC000069376903 184510820 /nfs/dbraw/zinc/51/08/20/184510820.db2.gz UWMSPTHKBVQWNC-LLVKDONJSA-N 1 0 303.410 1.470 50 30 DDEARO CCOCC[N@@H+]1CCN(c2nnc(C)c(C)c2C#N)C[C@H]1CC ZINC000069697947 406757167 /nfs/dbraw/zinc/75/71/67/406757167.db2.gz ZNNFHQXRBBCPRX-OAHLLOKOSA-N 1 0 317.437 1.902 50 30 DDEARO CC(C)([NH2+]CC(=O)NCCC#N)c1ccc2c(c1)OCCO2 ZINC000069413671 406706302 /nfs/dbraw/zinc/70/63/02/406706302.db2.gz KAQNORRIOJHMQO-UHFFFAOYSA-N 1 0 303.362 1.312 50 30 DDEARO CN1CCC([N@H+](C)C[C@@H](O)COc2ccc(C#N)cc2)CC1 ZINC000009912023 406816306 /nfs/dbraw/zinc/81/63/06/406816306.db2.gz ZTUOZWIWQZZLOI-MRXNPFEDSA-N 1 0 303.406 1.324 50 30 DDEARO N#Cc1cccnc1NCCNC(=[NH2+])NCCc1ccccc1 ZINC000072272474 406877930 /nfs/dbraw/zinc/87/79/30/406877930.db2.gz OGTGJYFHGWZQRX-UHFFFAOYSA-N 1 0 308.389 1.512 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CCCSCC2)CC1 ZINC000096490470 407272617 /nfs/dbraw/zinc/27/26/17/407272617.db2.gz CRGXRWWIRSPQFV-HNNXBMFYSA-N 1 0 324.494 1.118 50 30 DDEARO C=C[C@H](C)NC(=O)NCc1ccccc1C[N@@H+]1CC[C@H](O)C1 ZINC000097081451 407278688 /nfs/dbraw/zinc/27/86/88/407278688.db2.gz PYPDCHAWWZXLKI-BBRMVZONSA-N 1 0 303.406 1.627 50 30 DDEARO Cn1c(CO)nnc1[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000097413334 407293899 /nfs/dbraw/zinc/29/38/99/407293899.db2.gz ACLQXJLYRXDBAH-OAHLLOKOSA-N 1 0 311.389 1.559 50 30 DDEARO Cc1nc(C#N)c(C(=O)NC[C@H](C)[N@H+]2C[C@H](C)C[C@H](C)C2)o1 ZINC000227156262 407628140 /nfs/dbraw/zinc/62/81/40/407628140.db2.gz BIFJYWVOWFRIMY-TUAOUCFPSA-N 1 0 304.394 1.951 50 30 DDEARO C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)C[NH+](C)C ZINC000252522820 408804032 /nfs/dbraw/zinc/80/40/32/408804032.db2.gz BDUZRALCVLZNSS-CQSZACIVSA-N 1 0 300.406 1.153 50 30 DDEARO COCCC[N@@H+]1CC[C@H](CNC(=O)c2ccccc2C#N)C1 ZINC000299772069 410617788 /nfs/dbraw/zinc/61/77/88/410617788.db2.gz YSVXWZMGCGNUKT-CQSZACIVSA-N 1 0 301.390 1.646 50 30 DDEARO C=C(C)COc1ccc(NC(=O)NC[C@@]2(O)CC[NH2+]C2)cc1 ZINC000299783683 410624933 /nfs/dbraw/zinc/62/49/33/410624933.db2.gz WXPQJDGGQWPEGP-MRXNPFEDSA-N 1 0 305.378 1.487 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+](C(C)C)C(C)C)CC1 ZINC000097048558 279751356 /nfs/dbraw/zinc/75/13/56/279751356.db2.gz XGTSIAQGQUVZCG-MRXNPFEDSA-N 1 0 308.470 1.798 50 30 DDEARO Cc1ccc(N2CCC[C@H](NC(=O)[C@@H]3C[C@H](O)C[NH2+]3)C2)cc1 ZINC000328594668 280871713 /nfs/dbraw/zinc/87/17/13/280871713.db2.gz HPMFPUKJICAGTG-BPUTZDHNSA-N 1 0 303.406 1.643 50 30 DDEARO C[NH+]=C(N[C@H]1CCN(c2cc(OC)cc(OC)c2)C1)N(C)C ZINC000095964376 696603499 /nfs/dbraw/zinc/60/34/99/696603499.db2.gz RPXMYYPMRZLDLM-LBPRGKRZSA-N 1 0 306.410 1.420 50 30 DDEARO OCC#Cc1csc(C[NH2+]CCN2CCCC[C@H]2CO)c1 ZINC000952964623 721528851 /nfs/dbraw/zinc/52/88/51/721528851.db2.gz OLFOLTDRROFBSJ-HNNXBMFYSA-N 1 0 308.447 1.028 50 30 DDEARO C=CC[N@H+]1CCC[C@H]1C(=O)N1CC(Oc2cccc(OC)c2)C1 ZINC000952961143 775664614 /nfs/dbraw/zinc/66/46/14/775664614.db2.gz OIYXXNCFYWDMQY-KRWDZBQOSA-N 1 0 316.401 1.935 50 30 DDEARO COC[C@@H](C)NC(=[NH2+])NC[C@@H]1CCN(c2ccccc2OC)C1 ZINC000072272554 191096062 /nfs/dbraw/zinc/09/60/62/191096062.db2.gz OERJUZNQVDISLE-KGLIPLIRSA-N 1 0 320.437 1.461 50 30 DDEARO CC[C@@H]1CN(Cc2ccc(F)cc2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000072279819 191101959 /nfs/dbraw/zinc/10/19/59/191101959.db2.gz WEWPCIMYFUJOKN-CXAGYDPISA-N 1 0 305.397 1.974 50 30 DDEARO CCC#CCN1CC[N@H+](C)[C@@]2(C1)CCC(=O)N(CCOC)CC2 ZINC000091487018 193063429 /nfs/dbraw/zinc/06/34/29/193063429.db2.gz USHMLVAKHQLWOV-SFHVURJKSA-N 1 0 321.465 1.045 50 30 DDEARO C[NH+]1CCN(c2ccc(CNc3ccc(C#N)nc3)cn2)CC1 ZINC000267366325 206015633 /nfs/dbraw/zinc/01/56/33/206015633.db2.gz JAFGBROSNGTPTL-UHFFFAOYSA-N 1 0 308.389 1.712 50 30 DDEARO C#CC[N@@H+](Cc1cc(=O)n(C)c(=O)n1C)[C@H]1CCc2ccccc21 ZINC000040539386 183096371 /nfs/dbraw/zinc/09/63/71/183096371.db2.gz FMPRMWPQBLQJES-KRWDZBQOSA-N 1 0 323.396 1.207 50 30 DDEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](CC(=O)NCC2CC2)C1 ZINC000065512085 184357371 /nfs/dbraw/zinc/35/73/71/184357371.db2.gz YQNLOVWNWNUXFZ-AWEZNQCLSA-N 1 0 313.405 1.213 50 30 DDEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000002729331 406695801 /nfs/dbraw/zinc/69/58/01/406695801.db2.gz PQRNECZNUOWQBI-ZDUSSCGKSA-N 1 0 302.330 1.271 50 30 DDEARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)Nc2oc(C)c(C)c2C#N)c1 ZINC000069632819 406748876 /nfs/dbraw/zinc/74/88/76/406748876.db2.gz TUOMZSCAJDNTKM-NSHDSACASA-N 1 0 315.377 1.890 50 30 DDEARO CN(CC(=O)N1CCCC[C@@H]1C[NH+](C)C)c1ccc(C#N)cn1 ZINC000069922678 406790269 /nfs/dbraw/zinc/79/02/69/406790269.db2.gz YMPQLKLFMSFEKJ-OAHLLOKOSA-N 1 0 315.421 1.332 50 30 DDEARO N#Cc1ccccc1OCC[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000069923516 406791791 /nfs/dbraw/zinc/79/17/91/406791791.db2.gz ZYPDOOVHXBBMQR-INIZCTEOSA-N 1 0 323.400 1.986 50 30 DDEARO CC(C)C[N@@H+]1CC[C@@H](C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 ZINC000089840155 407153508 /nfs/dbraw/zinc/15/35/08/407153508.db2.gz UUQZQTDTRGQMDX-SJORKVTESA-N 1 0 320.481 1.657 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000096427690 407265071 /nfs/dbraw/zinc/26/50/71/407265071.db2.gz DHFPQRLACQXLQL-AWEZNQCLSA-N 1 0 319.430 1.629 50 30 DDEARO Cn1cc([C@@H](CNc2ccc([N+](=O)[O-])c(C#N)c2)[NH+](C)C)cn1 ZINC000097144893 407282857 /nfs/dbraw/zinc/28/28/57/407282857.db2.gz QZEQELXMUPUSNG-OAHLLOKOSA-N 1 0 314.349 1.915 50 30 DDEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]CCn2cncn2)c1=O ZINC000299756408 410608410 /nfs/dbraw/zinc/60/84/10/410608410.db2.gz HWFPYSZCELNONY-UHFFFAOYSA-N 1 0 323.400 1.877 50 30 DDEARO N#Cc1ccccc1C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000299797330 410635294 /nfs/dbraw/zinc/63/52/94/410635294.db2.gz NMCYWIUMEKLRGS-INIZCTEOSA-N 1 0 313.401 1.931 50 30 DDEARO C[NH+]1CCC(=NNc2ccc3nc4ccccc4c(=O)n3n2)CC1 ZINC000004728169 277023855 /nfs/dbraw/zinc/02/38/55/277023855.db2.gz XXIVWHRURKTVHR-UHFFFAOYSA-N 1 0 322.372 1.736 50 30 DDEARO CC[NH+]=C(NCc1nc(C)no1)N(C)Cc1cccc(OC)c1 ZINC000096406088 280843290 /nfs/dbraw/zinc/84/32/90/280843290.db2.gz BYPLRMTUZPXQJT-UHFFFAOYSA-N 1 0 317.393 1.984 50 30 DDEARO CC(C)c1ccc(C#N)c(N2CC[C@@H](N3CC[NH+](C)CC3)C2)n1 ZINC000670473317 484851714 /nfs/dbraw/zinc/85/17/14/484851714.db2.gz KRQJELDBIGVFFR-MRXNPFEDSA-N 1 0 313.449 1.903 50 30 DDEARO Cc1ccc([C@H]2CN(C(=O)C3(C#N)CCOCC3)C[C@@H]2[NH3+])o1 ZINC000091906671 526018215 /nfs/dbraw/zinc/01/82/15/526018215.db2.gz VTGQBRUKDASUBY-STQMWFEESA-N 1 0 303.362 1.162 50 30 DDEARO [NH2+]=C(NC[C@H](c1ccco1)N1CCCCC1)NC[C@H]1CCCO1 ZINC000058162944 526800324 /nfs/dbraw/zinc/80/03/24/526800324.db2.gz NJZDVKRTMBPIQL-HUUCEWRRSA-N 1 0 320.437 1.890 50 30 DDEARO C[NH+]=C(NCc1ccccc1N(C)CCOC)N[C@@H]1C[C@@H]1C ZINC000095964949 696603507 /nfs/dbraw/zinc/60/35/07/696603507.db2.gz GGEYDVMQKRVEEQ-DZGCQCFKSA-N 1 0 304.438 1.843 50 30 DDEARO C[NH+](C)C1(C)CCN(C(=O)CNc2ccc(C#N)cc2)CC1 ZINC000585129087 771960697 /nfs/dbraw/zinc/96/06/97/771960697.db2.gz XJSQDWYGJZOGOS-UHFFFAOYSA-N 1 0 300.406 1.913 50 30 DDEARO CCOCCC[NH+]=C(NC[C@@H]1CCCO1)N[C@@H](C)COC ZINC000073579205 353258794 /nfs/dbraw/zinc/25/87/94/353258794.db2.gz XODFHSVWJICIFC-KBPBESRZSA-N 1 0 301.431 1.162 50 30 DDEARO COCCNC(NCc1nncn1C)=[NH+][C@@H](C)CCC(C)C ZINC000080476644 353610774 /nfs/dbraw/zinc/61/07/74/353610774.db2.gz PPEFHRGWZZIQCG-ZDUSSCGKSA-N 1 0 310.446 1.321 50 30 DDEARO O=C(C[n+]1cccc(/C=N/O)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000003895761 181053757 /nfs/dbraw/zinc/05/37/57/181053757.db2.gz JBXOTRYLXRTYHJ-VXLYETTFSA-O 1 0 314.409 1.867 50 30 DDEARO C[C@@H](C[NH+]1CCCCC1)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000189127998 200353051 /nfs/dbraw/zinc/35/30/51/200353051.db2.gz IWFMSYUATCGHKD-AWEZNQCLSA-N 1 0 321.446 1.852 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(O)cc1 ZINC000019790201 182149160 /nfs/dbraw/zinc/14/91/60/182149160.db2.gz WCZRDVJQELOLHU-AWEZNQCLSA-N 1 0 304.346 1.238 50 30 DDEARO COc1cccc(OC)c1OCC#CCN1CC[NH+](C)CC1 ZINC000023114631 182348012 /nfs/dbraw/zinc/34/80/12/182348012.db2.gz ZARXOQWZFDEYKG-UHFFFAOYSA-N 1 0 304.390 1.333 50 30 DDEARO CC(C)(C)OC(=O)N1CCN(C(=[NH2+])NCc2ccco2)CC1 ZINC000069536091 221463598 /nfs/dbraw/zinc/46/35/98/221463598.db2.gz MJBVGODVQRYPGQ-UHFFFAOYSA-N 1 0 308.382 1.647 50 30 DDEARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CC(=O)NC2(C#N)CCCC2)c1 ZINC000069778782 406772267 /nfs/dbraw/zinc/77/22/67/406772267.db2.gz JJRNUMKMIWMLFW-UONOGXRCSA-N 1 0 303.410 1.683 50 30 DDEARO CN1CCN(c2ncccc2CNC(=[NH2+])N2CCCCC2)CC1 ZINC000072272540 406877874 /nfs/dbraw/zinc/87/78/74/406877874.db2.gz LBSXOWUATHKNBK-UHFFFAOYSA-N 1 0 316.453 1.134 50 30 DDEARO C[NH+]1CCC(C#N)(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)CC1 ZINC000104085304 407346273 /nfs/dbraw/zinc/34/62/73/407346273.db2.gz HKGIQMRYWFGJBS-WAYWQWQTSA-N 1 0 314.345 1.712 50 30 DDEARO [NH2+]=C(NCc1ccc(Br)s1)N1CCOCC1 ZINC000225547296 407595510 /nfs/dbraw/zinc/59/55/10/407595510.db2.gz YUVJHJQJEWDIIM-UHFFFAOYSA-N 1 0 304.213 1.658 50 30 DDEARO C[C@@H]1CCCC[N@@H+]1CC(N)=NOCC(=O)NCc1ccccc1 ZINC000065552497 418486908 /nfs/dbraw/zinc/48/69/08/418486908.db2.gz VSMQJADVFXHPFV-CQSZACIVSA-N 1 0 318.421 1.466 50 30 DDEARO Cc1nnc([C@H]2CCN(Cc3ccccc3C#N)C[C@H]2[NH+](C)C)[nH]1 ZINC000575541542 422302160 /nfs/dbraw/zinc/30/21/60/422302160.db2.gz FBRGNTWYSIKJAJ-DLBZAZTESA-N 1 0 324.432 1.905 50 30 DDEARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)NC2(C#N)CCCC2)c1 ZINC000069778780 526266949 /nfs/dbraw/zinc/26/69/49/526266949.db2.gz JJRNUMKMIWMLFW-ZIAGYGMSSA-N 1 0 303.410 1.683 50 30 DDEARO C=CCN1CC[C@@H]([C@@H]([NH2+]CCOC)c2ccc(C#N)cc2)C1=O ZINC000096663705 185385230 /nfs/dbraw/zinc/38/52/30/185385230.db2.gz YTNTYDOFYJACOF-IRXDYDNUSA-N 1 0 313.401 1.870 50 30 DDEARO CN(C)C(=[NH+]Cc1ccc(S(=O)(=O)NC2CC2)cc1)N(C)C ZINC000097001306 185396202 /nfs/dbraw/zinc/39/62/02/185396202.db2.gz ROLAHKAAMHMBGS-UHFFFAOYSA-N 1 0 324.450 1.107 50 30 DDEARO C[C@H]1CCCN(C(=[NH2+])NCCCNC(=O)c2cccc(O)c2)C1 ZINC000075127940 353349629 /nfs/dbraw/zinc/34/96/29/353349629.db2.gz GRYUWJMGAGIOAL-ZDUSSCGKSA-N 1 0 318.421 1.559 50 30 DDEARO COC(=O)[C@H](CC[S+](C)C)N1C(=O)c2ccccc2C1=O ZINC000004114134 181075597 /nfs/dbraw/zinc/07/55/97/181075597.db2.gz AGDUIOYZZFWGMW-LBPRGKRZSA-N 1 0 308.379 1.092 50 30 DDEARO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCN(CCCCOC)CC1 ZINC000584898679 354798545 /nfs/dbraw/zinc/79/85/45/354798545.db2.gz YNKQBRYXGSGPJE-INIZCTEOSA-N 1 0 309.454 1.208 50 30 DDEARO COc1cccc(S(=O)(=O)NCC#CC[NH+]2CCCCC2)c1 ZINC000075164806 191437536 /nfs/dbraw/zinc/43/75/36/191437536.db2.gz XSFPEHHBROHAOC-UHFFFAOYSA-N 1 0 322.430 1.463 50 30 DDEARO CC(=O)N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#CCO)s2)C1 ZINC000091894950 193123285 /nfs/dbraw/zinc/12/32/85/193123285.db2.gz GJGQHKYLEBGAPP-LSDHHAIUSA-N 1 0 318.442 1.535 50 30 DDEARO Cc1c([C@@H](C)[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)cnn1C ZINC000065554446 184365491 /nfs/dbraw/zinc/36/54/91/184365491.db2.gz PJLGDLDCPMMEPL-IUODEOHRSA-N 1 0 314.389 1.691 50 30 DDEARO C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@@H+]1CC[C@@H](C(N)=O)C1 ZINC000229264489 257260319 /nfs/dbraw/zinc/26/03/19/257260319.db2.gz DDMXHNAINQVLEY-QWHCGFSZSA-N 1 0 321.446 1.458 50 30 DDEARO N#Cc1ccc(Cl)cc1NC(=O)C[N+]12CCN(CC1)CC2 ZINC000007613176 406762126 /nfs/dbraw/zinc/76/21/26/406762126.db2.gz MTWIHQCZWGEMHZ-UHFFFAOYSA-O 1 0 305.789 1.296 50 30 DDEARO C[C@@H](C(=O)Nc1ccc(F)cc1Cl)[N+]12CCN(CC1)CC2 ZINC000012546243 406848325 /nfs/dbraw/zinc/84/83/25/406848325.db2.gz KNVNQBLEQAECRO-NSHDSACASA-O 1 0 312.796 1.952 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)NCc2ccnc(OC)c2)CC1 ZINC000078602447 407035663 /nfs/dbraw/zinc/03/56/63/407035663.db2.gz RRONXFADFNVSQH-UHFFFAOYSA-N 1 0 318.421 1.930 50 30 DDEARO CC1CC[NH+](CCNS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000045745071 407048350 /nfs/dbraw/zinc/04/83/50/407048350.db2.gz PYEVEXZDYXQPJR-UHFFFAOYSA-N 1 0 307.419 1.568 50 30 DDEARO C[C@@H]1C[NH+](CCCCNC(=O)c2ccc(C#N)cn2)C[C@@H](C)O1 ZINC000085457324 407102753 /nfs/dbraw/zinc/10/27/53/407102753.db2.gz IMTWJZPGBDNPCK-ZIAGYGMSSA-N 1 0 316.405 1.572 50 30 DDEARO O=C(C=CNCCN1CC[NH2+]CC1)c1ccc([N+](=O)[O-])cc1 ZINC000101187676 407309057 /nfs/dbraw/zinc/30/90/57/407309057.db2.gz ZVJBPMNGRVZXSE-IAGONARPSA-N 1 0 304.350 1.470 50 30 DDEARO Cc1nc(C#N)c(C(=O)NC[C@@H](C)[N@H+]2C[C@H](C)C[C@H](C)C2)o1 ZINC000227156257 407628991 /nfs/dbraw/zinc/62/89/91/407628991.db2.gz BIFJYWVOWFRIMY-GRYCIOLGSA-N 1 0 304.394 1.951 50 30 DDEARO C=C(Br)CN1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000162249137 408681821 /nfs/dbraw/zinc/68/18/21/408681821.db2.gz DDHZDBIFWBEOFZ-GFCCVEGCSA-N 1 0 316.243 1.133 50 30 DDEARO Cc1ccc(NC(=O)NCC[N@@H+]2CCCC[C@H]2CO)cc1C#N ZINC000299773540 410617774 /nfs/dbraw/zinc/61/77/74/410617774.db2.gz DCCCWWHMXWMBNW-INIZCTEOSA-N 1 0 316.405 1.835 50 30 DDEARO C[C@@]1(C#N)CCCN(C(=O)c2cc(F)ccc2OCC[NH3+])C1 ZINC000426635478 419521187 /nfs/dbraw/zinc/52/11/87/419521187.db2.gz NQZMGHMDQQEKHH-INIZCTEOSA-N 1 0 305.353 1.929 50 30 DDEARO CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2C[NH+]3CCC2CC3)cc1 ZINC000065406313 275863486 /nfs/dbraw/zinc/86/34/86/275863486.db2.gz BPULHEPJPMSKHG-QGZVFWFLSA-N 1 0 312.413 1.633 50 30 DDEARO C[NH+](C)[C@@H]1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1 ZINC000952978570 721530987 /nfs/dbraw/zinc/53/09/87/721530987.db2.gz YQSUAHJULRVOQK-MRXNPFEDSA-N 1 0 300.402 1.585 50 30 DDEARO C#CCCC1(CCC(=O)N2CCO[C@H]3CC[N@@H+](C)C[C@@H]32)N=N1 ZINC000952881180 775635325 /nfs/dbraw/zinc/63/53/25/775635325.db2.gz LKTXQGASPRDCPY-KBPBESRZSA-N 1 0 304.394 1.274 50 30 DDEARO CC[NH+]=C(NCCC(=O)NC1CCCC1)NCc1ccco1 ZINC000075127718 353349717 /nfs/dbraw/zinc/34/97/17/353349717.db2.gz HPRSPWXFTSIMFQ-UHFFFAOYSA-N 1 0 306.410 1.784 50 30 DDEARO Cc1c(C[NH2+]C[C@@H]2CCO[C@@H]2c2cnn(C)c2)cc(C#N)n1C ZINC000089536576 353774961 /nfs/dbraw/zinc/77/49/61/353774961.db2.gz ADZULIUONHHZSX-GUYCJALGSA-N 1 0 313.405 1.806 50 30 DDEARO [NH2+]=C(NCc1ccccc1N1CCCCC1)N1CCOCC1 ZINC000225559776 354318667 /nfs/dbraw/zinc/31/86/67/354318667.db2.gz LHQTXAAQMXHWBN-UHFFFAOYSA-N 1 0 302.422 1.824 50 30 DDEARO CCOC(=O)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004264127 221449055 /nfs/dbraw/zinc/44/90/55/221449055.db2.gz CIGHWOZPHIHJBQ-UHFFFAOYSA-N 1 0 315.305 1.942 50 30 DDEARO C[C@H]([NH2+]C[C@H](O)COc1ccc(C#N)cc1)[C@H](C)n1cccn1 ZINC000069966547 406796226 /nfs/dbraw/zinc/79/62/26/406796226.db2.gz HLMJRHHCGBOFDG-DZKIICNBSA-N 1 0 314.389 1.734 50 30 DDEARO O=C(NCC#Cc1ccccc1)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000071856603 406854349 /nfs/dbraw/zinc/85/43/49/406854349.db2.gz OCCACHOOMRIYIQ-SJORKVTESA-N 1 0 313.401 1.201 50 30 DDEARO COc1ccc(Cl)cc1NC(=O)[C@H](C)[N+]12CCN(CC1)CC2 ZINC000013131014 406859469 /nfs/dbraw/zinc/85/94/69/406859469.db2.gz SNLBDXJYTNMKJG-LBPRGKRZSA-O 1 0 324.832 1.822 50 30 DDEARO CC(C)CCNC(=[NH2+])NCCNC(=O)Cc1cccc(F)c1 ZINC000072272551 406877925 /nfs/dbraw/zinc/87/79/25/406877925.db2.gz GLCFZVGMDNBNBE-UHFFFAOYSA-N 1 0 308.401 1.435 50 30 DDEARO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@@H+]1CC[C@H](C(N)=O)C1 ZINC000052961456 407160617 /nfs/dbraw/zinc/16/06/17/407160617.db2.gz DDMXHNAINQVLEY-OLZOCXBDSA-N 1 0 321.446 1.458 50 30 DDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000095429434 407213497 /nfs/dbraw/zinc/21/34/97/407213497.db2.gz BOIYFFUZFZIRGX-LLVKDONJSA-N 1 0 310.781 1.919 50 30 DDEARO CC[C@@H]1C[C@H](C[N@H+](CCC#N)CCN2CCOCC2)CCO1 ZINC000096003231 407223026 /nfs/dbraw/zinc/22/30/26/407223026.db2.gz QCNOMNQMCFIXKO-IAGOWNOFSA-N 1 0 309.454 1.739 50 30 DDEARO N#Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CCC[C@@H]1C[NH3+] ZINC000124479836 407359485 /nfs/dbraw/zinc/35/94/85/407359485.db2.gz VJMSYDHGLJCBBB-BXKDBHETSA-N 1 0 313.810 1.617 50 30 DDEARO CC[C@@H]1CN(Cc2ccc(C#N)cc2F)CC[N@@H+]1C[C@H](C)O ZINC000106906759 407366381 /nfs/dbraw/zinc/36/63/81/407366381.db2.gz JZOFKHMZNPCTKI-XJKSGUPXSA-N 1 0 305.397 1.974 50 30 DDEARO COC[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@H]1C(=O)NC1CC1 ZINC000253413191 407441178 /nfs/dbraw/zinc/44/11/78/407441178.db2.gz UCDNEMRNBVPHMC-DOTOQJQBSA-N 1 0 313.401 1.531 50 30 DDEARO CCC[N@@H+]1CC[C@H](CNc2ccc(C#N)cc2S(N)(=O)=O)C1 ZINC000170601995 407448577 /nfs/dbraw/zinc/44/85/77/407448577.db2.gz GOGOPXAUWUQZFV-CYBMUJFWSA-N 1 0 322.434 1.349 50 30 DDEARO N#Cc1cccc(CN2C[C@@H](CO)[C@H](NC(=O)C3CCC3)C2)c1 ZINC000253407570 408814570 /nfs/dbraw/zinc/81/45/70/408814570.db2.gz JZOCFYCJGCDQEZ-DLBZAZTESA-N 1 0 313.401 1.267 50 30 DDEARO CC[N@H+](CC(=O)NC(=O)NC1CC1)[C@@H](C)c1ccc(C#N)cc1 ZINC000058174100 276312828 /nfs/dbraw/zinc/31/28/28/276312828.db2.gz VVUZOIZCGZMBMF-LBPRGKRZSA-N 1 0 314.389 1.929 50 30 DDEARO C[N@@H+]1CCC[C@@H](CNC(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000067675456 277053322 /nfs/dbraw/zinc/05/33/22/277053322.db2.gz UNQHURMSWKNQFR-ZDUSSCGKSA-N 1 0 304.390 1.474 50 30 DDEARO C[C@](CO)([NH2+]CC(=O)NC1(C#N)CCCC1)C1CCCCC1 ZINC000077656696 337370925 /nfs/dbraw/zinc/37/09/25/337370925.db2.gz HAXDFVYNUWYPTJ-MRXNPFEDSA-N 1 0 307.438 1.860 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCC)Cc1cccc(OC)c1OC ZINC000036097264 518297797 /nfs/dbraw/zinc/29/77/97/518297797.db2.gz QHJKLGPLDQJUOH-INIZCTEOSA-N 1 0 321.417 1.927 50 30 DDEARO CC[NH+]=C(NCCN1CCC(OC)CC1)NCc1ccccc1 ZINC000097021578 696604724 /nfs/dbraw/zinc/60/47/24/696604724.db2.gz CJLYIWKWPOQTOE-UHFFFAOYSA-N 1 0 318.465 1.853 50 30 DDEARO C=CCN1CCN(c2cc(CC)[nH+]c(N3CCOCC3)n2)CC1 ZINC000065455707 721868618 /nfs/dbraw/zinc/86/86/18/721868618.db2.gz PVJKVYJJRSBAJP-UHFFFAOYSA-N 1 0 317.437 1.184 50 30 DDEARO CC1(C)CNC(=O)[C@@H]1[NH2+]Cc1ccc(C#Cc2cn[nH]c2)cc1 ZINC000952878046 775628062 /nfs/dbraw/zinc/62/80/62/775628062.db2.gz XZMRYTZXKGYMCP-INIZCTEOSA-N 1 0 308.385 1.424 50 30 DDEARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000072300159 191113916 /nfs/dbraw/zinc/11/39/16/191113916.db2.gz LVQAQTGYYNSELA-HUUCEWRRSA-N 1 0 319.430 1.806 50 30 DDEARO C[NH+]=C(NCC[C@@H](C)OC)N1CCN(c2ccccc2O)CC1 ZINC000075611895 353372571 /nfs/dbraw/zinc/37/25/71/353372571.db2.gz AQWROOWTFIQCND-CQSZACIVSA-N 1 0 320.437 1.515 50 30 DDEARO CN(C)c1ccnc(NC(=O)N2CCC[C@H]2C[NH+]2CCCC2)n1 ZINC000328587822 222874255 /nfs/dbraw/zinc/87/42/55/222874255.db2.gz JDSWSHWLKPTIKB-ZDUSSCGKSA-N 1 0 318.425 1.648 50 30 DDEARO CN(C(=[NH2+])NCCN1CCN(c2ccc(F)cc2)CC1)C1CC1 ZINC000225574349 354318345 /nfs/dbraw/zinc/31/83/45/354318345.db2.gz RFCOZPAOCODDSW-UHFFFAOYSA-N 1 0 319.428 1.357 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000019790129 182149470 /nfs/dbraw/zinc/14/94/70/182149470.db2.gz AEZSYDWTCKGMHF-AWEZNQCLSA-N 1 0 306.337 1.672 50 30 DDEARO Cc1ccc(S(=O)(=O)N(CCC#N)CC[NH+]2CCCC2)cc1 ZINC000002026207 406681277 /nfs/dbraw/zinc/68/12/77/406681277.db2.gz ZKAJHNVCNFLEHI-UHFFFAOYSA-N 1 0 321.446 1.995 50 30 DDEARO Cc1nc2n(n1)C[C@H]([NH2+]Cc1cn3ccccc3c1C#N)CC2 ZINC000069966804 406795971 /nfs/dbraw/zinc/79/59/71/406795971.db2.gz YBGMOQDXBRSHIB-CQSZACIVSA-N 1 0 306.373 1.816 50 30 DDEARO C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CC[NH+](CC2CC2)CC1 ZINC000071825497 406847543 /nfs/dbraw/zinc/84/75/43/406847543.db2.gz NEPNJGCMUGYPPG-CQSZACIVSA-N 1 0 313.401 1.880 50 30 DDEARO CCCC[NH+]=C(NCCN1CCOCC1)NCc1cccnc1 ZINC000073361936 406890054 /nfs/dbraw/zinc/89/00/54/406890054.db2.gz MIASWTOOWJKIPT-UHFFFAOYSA-N 1 0 319.453 1.249 50 30 DDEARO Cc1cccc(OCC(=O)NCC#CC[NH+]2CCCCC2)c1 ZINC000075164760 406926054 /nfs/dbraw/zinc/92/60/54/406926054.db2.gz OMZZWTFXLMXJCF-UHFFFAOYSA-N 1 0 300.402 1.979 50 30 DDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000095429435 407213166 /nfs/dbraw/zinc/21/31/66/407213166.db2.gz BOIYFFUZFZIRGX-NSHDSACASA-N 1 0 310.781 1.919 50 30 DDEARO [NH2+]=C(NCCc1ccccc1OC(F)(F)F)N1CCOCC1 ZINC000095964959 407217845 /nfs/dbraw/zinc/21/78/45/407217845.db2.gz FBEBPYQZFDOGHS-UHFFFAOYSA-N 1 0 317.311 1.775 50 30 DDEARO CC[C@@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC[NH2+]1 ZINC000067446790 407274338 /nfs/dbraw/zinc/27/43/38/407274338.db2.gz LUKKKHNEKJIPMN-MRXNPFEDSA-N 1 0 300.402 1.633 50 30 DDEARO CC[NH+]=C(NCCC1CCN(C(C)=O)CC1)NC[C@@H]1CCCO1 ZINC000097229928 407288259 /nfs/dbraw/zinc/28/82/59/407288259.db2.gz YFSBILKWWKNJKS-INIZCTEOSA-N 1 0 324.469 1.369 50 30 DDEARO Cc1cccc(S(=O)(=O)NCC[C@@H]2CCC[NH2+]C2)c1C#N ZINC000195555233 407468598 /nfs/dbraw/zinc/46/85/98/407468598.db2.gz TUKALUXKTMKVJD-ZDUSSCGKSA-N 1 0 307.419 1.535 50 30 DDEARO COC[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@H]1C(=O)N(C)C ZINC000257191297 407487190 /nfs/dbraw/zinc/48/71/90/407487190.db2.gz PPFBEKCUXZXNJP-JKSUJKDBSA-N 1 0 301.390 1.341 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)NCC[C@@H]1CCC[NH2+]C1 ZINC000227925429 407639586 /nfs/dbraw/zinc/63/95/86/407639586.db2.gz ARGZBQVHDPMAGU-ZDUSSCGKSA-N 1 0 307.419 1.535 50 30 DDEARO C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229550456 407666360 /nfs/dbraw/zinc/66/63/60/407666360.db2.gz QICGWDRJLNBVOP-JYJNAYRXSA-N 1 0 305.422 1.437 50 30 DDEARO CNC(NCc1ccc(OCCOc2ccccc2)nc1)=[NH+]C ZINC000161523316 408612254 /nfs/dbraw/zinc/61/22/54/408612254.db2.gz SAHMMXFPVXZBIY-UHFFFAOYSA-N 1 0 314.389 1.834 50 30 DDEARO CC[C@@H](CC#N)NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408524258 418808617 /nfs/dbraw/zinc/80/86/17/418808617.db2.gz RMRZRRUBNHAINQ-NSHDSACASA-N 1 0 311.363 1.650 50 30 DDEARO C[NH+]=C(NCCCc1nc(C)no1)NCc1ccc(F)cc1 ZINC000084286674 696557097 /nfs/dbraw/zinc/55/70/97/696557097.db2.gz DXWUUZPLVKPPQY-UHFFFAOYSA-N 1 0 305.357 1.815 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)c2cnn(C)c2C)C1 ZINC000822523038 758216432 /nfs/dbraw/zinc/21/64/32/758216432.db2.gz MMOSXJGANNTQTN-HNNXBMFYSA-N 1 0 302.422 1.584 50 30 DDEARO C#CCCC1(CCC(=O)N2CC[C@H](N3CC[NH+](C)CC3)C2)N=N1 ZINC000952880940 775633963 /nfs/dbraw/zinc/63/39/63/775633963.db2.gz IWNOIMRMIUHIIO-HNNXBMFYSA-N 1 0 317.437 1.190 50 30 DDEARO C[NH+](C)C[C@H]1COCCN(Cc2ccc(C#CCO)cc2)C1 ZINC000215474456 282141181 /nfs/dbraw/zinc/14/11/81/282141181.db2.gz RWOSGADOEIWGJY-GOSISDBHSA-N 1 0 302.418 1.040 50 30 DDEARO N#Cc1ccc(OCC[NH2+][C@H]2CCCN(c3cccnn3)C2)cc1 ZINC000069741969 190812408 /nfs/dbraw/zinc/81/24/08/190812408.db2.gz JPTOCIJYSCSUQA-INIZCTEOSA-N 1 0 323.400 1.986 50 30 DDEARO CCOc1ccc(CCNC(=[NH2+])N[C@H](C)COC)cc1OCC ZINC000072272401 191095917 /nfs/dbraw/zinc/09/59/17/191095917.db2.gz KKQGYZZVWNENCV-CYBMUJFWSA-N 1 0 323.437 1.966 50 30 DDEARO CCn1nc2c(cc1=O)C[N@@H+](CCOc1ccccc1C#N)CC2 ZINC000076064480 191567183 /nfs/dbraw/zinc/56/71/83/191567183.db2.gz QVJQHZYLOUFNAY-UHFFFAOYSA-N 1 0 324.384 1.572 50 30 DDEARO CN(C)C(=O)C[N@@H+]1C[C@H](Nc2cccc(C#N)n2)[C@@H](C2CC2)C1 ZINC000091547365 193071500 /nfs/dbraw/zinc/07/15/00/193071500.db2.gz ONCAYEWZRMTGRJ-CABCVRRESA-N 1 0 313.405 1.164 50 30 DDEARO CNC(=O)NC(=O)CC[N@H+](Cc1ccc(C#N)cc1)C(C)C ZINC000058304823 184102853 /nfs/dbraw/zinc/10/28/53/184102853.db2.gz SLPWUKYTTJKJCL-UHFFFAOYSA-N 1 0 302.378 1.614 50 30 DDEARO CC[C@H](CNC(=O)COc1cccc(C#N)c1)[NH+]1CCCC1 ZINC000069530861 406732531 /nfs/dbraw/zinc/73/25/31/406732531.db2.gz YWVHZBNWNOBSFC-OAHLLOKOSA-N 1 0 301.390 1.928 50 30 DDEARO NC(=O)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000006931023 406745443 /nfs/dbraw/zinc/74/54/43/406745443.db2.gz WDZUMFRWFRFVNX-UHFFFAOYSA-O 1 0 306.345 1.865 50 30 DDEARO COCC[N@@H+]1CCN(CCOc2cccc(C#N)c2)C[C@@H]1C ZINC000069740200 406765392 /nfs/dbraw/zinc/76/53/92/406765392.db2.gz HYTTYECBMYRDBS-HNNXBMFYSA-N 1 0 303.406 1.590 50 30 DDEARO C=C(C)CNC(=[NH2+])NCc1cccc(C(=O)N2CCCC2)c1 ZINC000072272477 406877619 /nfs/dbraw/zinc/87/76/19/406877619.db2.gz LVFPQJDUILIDMR-UHFFFAOYSA-N 1 0 300.406 1.903 50 30 DDEARO [NH2+]=C(NCc1ccco1)NCc1cccc(Cn2cncn2)c1 ZINC000072280346 406878757 /nfs/dbraw/zinc/87/87/57/406878757.db2.gz XAGMUAIURSSIDG-UHFFFAOYSA-N 1 0 310.361 1.524 50 30 DDEARO COCC[N@@H+]1CCCN(C(=O)/C=C/c2ccccc2C#N)CC1 ZINC000075111292 406921569 /nfs/dbraw/zinc/92/15/69/406921569.db2.gz OKKPQOGYSSJMPL-BQYQJAHWSA-N 1 0 313.401 1.752 50 30 DDEARO O=C(COc1ccc(F)cc1)NCC#CC[NH+]1CCCCC1 ZINC000075164762 406926087 /nfs/dbraw/zinc/92/60/87/406926087.db2.gz FRLBWHYZYNMTRA-UHFFFAOYSA-N 1 0 304.365 1.810 50 30 DDEARO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3)nc2)CC1 ZINC000047523169 407075162 /nfs/dbraw/zinc/07/51/62/407075162.db2.gz QIDARNLJBYRDQZ-UHFFFAOYSA-N 1 0 321.384 1.957 50 30 DDEARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000106911688 407366502 /nfs/dbraw/zinc/36/65/02/407366502.db2.gz SVVZUBHQAQDICI-AAEUAGOBSA-N 1 0 323.393 1.555 50 30 DDEARO C[NH+](C)[C@@H]1CCC[C@H](Nc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000170652883 407466237 /nfs/dbraw/zinc/46/62/37/407466237.db2.gz PSRNEVOBVFBCIE-QWHCGFSZSA-N 1 0 322.434 1.490 50 30 DDEARO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H](C2OCCO2)C1 ZINC000229785740 407671823 /nfs/dbraw/zinc/67/18/23/407671823.db2.gz MHAWLLNZJAKBRG-CJNGLKHVSA-N 1 0 309.410 1.126 50 30 DDEARO C[C@H]([C@H](C)[NH2+]C[C@@H](O)COc1ccc(C#N)cc1)n1cccn1 ZINC000229567347 407663962 /nfs/dbraw/zinc/66/39/62/407663962.db2.gz HLMJRHHCGBOFDG-SQWLQELKSA-N 1 0 314.389 1.734 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCc1noc([C@H]2CCCO2)n1 ZINC000426618040 419519230 /nfs/dbraw/zinc/51/92/30/419519230.db2.gz ANBCOQHWMMYIEM-SECBINFHSA-N 1 0 322.394 1.450 50 30 DDEARO C=CCn1c(SCc2nc(C)no2)nnc1C1CC[NH2+]CC1 ZINC000426566820 419510938 /nfs/dbraw/zinc/51/09/38/419510938.db2.gz DLYHTDBXIXGTNS-UHFFFAOYSA-N 1 0 320.422 1.915 50 30 DDEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cccc(OC)c1 ZINC000036100158 518985811 /nfs/dbraw/zinc/98/58/11/518985811.db2.gz VCVRIRVEUNLAJG-INIZCTEOSA-N 1 0 309.406 1.707 50 30 DDEARO C[NH+]=C(NCC[C@@H]1CCCO1)NC[C@@H]1COc2ccccc2O1 ZINC000073713518 696406643 /nfs/dbraw/zinc/40/66/43/696406643.db2.gz WHMKVJIDAHIKSV-UONOGXRCSA-N 1 0 319.405 1.561 50 30 DDEARO CC[C@H](CNC(NCc1ncnn1C)=[NH+]C)Oc1ccccc1 ZINC000086667100 696566540 /nfs/dbraw/zinc/56/65/40/696566540.db2.gz DUJQOUNSJYUKDH-CYBMUJFWSA-N 1 0 316.409 1.338 50 30 DDEARO CCOCCNC(NCCc1cccnc1)=[NH+]CCCOC ZINC000095405081 696603113 /nfs/dbraw/zinc/60/31/13/696603113.db2.gz FSNOSEQVGUVFJL-UHFFFAOYSA-N 1 0 308.426 1.232 50 30 DDEARO C=C[C@@H](C)ONC(=O)N1CC2(CCCC2)OC[C@@H]1C[NH+](C)C ZINC000864097515 706066469 /nfs/dbraw/zinc/06/64/69/706066469.db2.gz XWUVNYTXXAYDAL-KGLIPLIRSA-N 1 0 311.426 1.777 50 30 DDEARO N#Cc1cc([N+](=O)[O-])cnc1N1CC[NH+](C2CCCC2)CC1 ZINC000032829695 721855152 /nfs/dbraw/zinc/85/51/52/721855152.db2.gz JXYXFHIDOPXOTA-UHFFFAOYSA-N 1 0 301.350 1.926 50 30 DDEARO C=CCn1ncc(C[N@@H+]2CCCN(c3ncccn3)CC2)c1C ZINC000820505328 758107305 /nfs/dbraw/zinc/10/73/05/758107305.db2.gz PCIXBEKWLZFKNJ-UHFFFAOYSA-N 1 0 312.421 1.880 50 30 DDEARO C=CCN1CC[C@H]([C@@H]([NH2+]CCOC)c2ccc(C#N)cc2)C1=O ZINC000096663707 185385284 /nfs/dbraw/zinc/38/52/84/185385284.db2.gz YTNTYDOFYJACOF-SJORKVTESA-N 1 0 313.401 1.870 50 30 DDEARO C[N@H+](CCO)C1(CNC(=O)c2cc(C#N)c[nH]2)CCCCC1 ZINC000095409425 185356915 /nfs/dbraw/zinc/35/69/15/185356915.db2.gz LYQGPFAPHUDZFY-UHFFFAOYSA-N 1 0 304.394 1.243 50 30 DDEARO COCC[NH+]=C(NCCc1ccccn1)N[C@H](C)[C@H]1CCCO1 ZINC000075583084 353369766 /nfs/dbraw/zinc/36/97/66/353369766.db2.gz ZXJFWRABOKRIJI-GDBMZVCRSA-N 1 0 320.437 1.373 50 30 DDEARO CN(C)C(=O)CNC(N[C@H]1CCCSC1)=[NH+]C1CCCC1 ZINC000195563352 354297707 /nfs/dbraw/zinc/29/77/07/354297707.db2.gz VWKQMEYCZHFEDW-ZDUSSCGKSA-N 1 0 312.483 1.448 50 30 DDEARO C#CC[NH+]1CCC(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)CC1 ZINC000195564346 354297878 /nfs/dbraw/zinc/29/78/78/354297878.db2.gz KDXTXJYUVDCHMW-UHFFFAOYSA-N 1 0 323.396 1.493 50 30 DDEARO CC(C)[C@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@@H]1NC(=O)CO ZINC000091468685 193060671 /nfs/dbraw/zinc/06/06/71/193060671.db2.gz JMZRUKPCDREULW-CVEARBPZSA-N 1 0 301.390 1.123 50 30 DDEARO CC[N@@H+]1CCC[C@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 ZINC000058274445 184098572 /nfs/dbraw/zinc/09/85/72/184098572.db2.gz OFTATGUYVPFPKY-OAHLLOKOSA-N 1 0 315.421 1.238 50 30 DDEARO CC[NH+]1CCC(CNC(=O)CNc2ccc(C#N)cc2)CC1 ZINC000058393625 184112618 /nfs/dbraw/zinc/11/26/18/184112618.db2.gz UMDWLMHHJWPTHK-UHFFFAOYSA-N 1 0 300.406 1.818 50 30 DDEARO Cc1cnc(C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)cn1 ZINC000065519706 184358781 /nfs/dbraw/zinc/35/87/81/184358781.db2.gz HIKSLHXIIKBYOG-AWEZNQCLSA-N 1 0 308.389 1.986 50 30 DDEARO CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@@H]1C[NH+]1CCCCC1 ZINC000069078518 406680692 /nfs/dbraw/zinc/68/06/92/406680692.db2.gz UAJBDOAPTJWWDD-AEFFLSMTSA-N 1 0 320.481 1.991 50 30 DDEARO C[C@H]1CN(C(=O)CC[NH2+]Cc2cccc(C#N)c2)C[C@H](C)O1 ZINC000071837102 406850611 /nfs/dbraw/zinc/85/06/11/406850611.db2.gz WJUYKWNTYXWHOF-KBPBESRZSA-N 1 0 301.390 1.674 50 30 DDEARO N#Cc1ccc(S(=O)(=O)NC2CC[NH+](C3CC3)CC2)cc1 ZINC000012783398 406853212 /nfs/dbraw/zinc/85/32/12/406853212.db2.gz BTMPGAHZNFTDAR-UHFFFAOYSA-N 1 0 305.403 1.463 50 30 DDEARO N#CC1(NC(=O)CN2CCC[C@H]([NH+]3CCCC3)C2)CCCCC1 ZINC000076681083 406972713 /nfs/dbraw/zinc/97/27/13/406972713.db2.gz SKZSPGPEGMMANB-INIZCTEOSA-N 1 0 318.465 1.889 50 30 DDEARO N#Cc1cccc(C(=O)N2CCN(c3cc[nH+]cc3)C[C@H](O)C2)c1 ZINC000097619334 407300593 /nfs/dbraw/zinc/30/05/93/407300593.db2.gz TYTLSPIEAQMTNN-KRWDZBQOSA-N 1 0 322.368 1.277 50 30 DDEARO Cc1cc(C#N)ccc1C(=O)NC[C@@H]1CCCC[N@@H+]1CCO ZINC000331296957 411064594 /nfs/dbraw/zinc/06/45/94/411064594.db2.gz CXIDGHUGWCIFEJ-HNNXBMFYSA-N 1 0 301.390 1.443 50 30 DDEARO C[C@@H]1CNC(=O)CC[N@@H+]1Cc1ccc(C#CC(C)(C)O)cc1 ZINC000065385534 288315320 /nfs/dbraw/zinc/31/53/20/288315320.db2.gz NJLLABBMATZNCX-CQSZACIVSA-N 1 0 300.402 1.519 50 30 DDEARO CCO[C@@H]1C[C@H](NC(NCc2ccco2)=[NH+]C)[C@@]12CCCO2 ZINC000170595106 697347413 /nfs/dbraw/zinc/34/74/13/697347413.db2.gz XGCLMUZMAUXQLK-LZWOXQAQSA-N 1 0 307.394 1.671 50 30 DDEARO C=C[C@@H](C)ONC(=O)N1CC2(CCCC2)OC[C@H]1C[NH+](C)C ZINC000864097519 706066292 /nfs/dbraw/zinc/06/62/92/706066292.db2.gz XWUVNYTXXAYDAL-ZIAGYGMSSA-N 1 0 311.426 1.777 50 30 DDEARO CCc1csc(C2=C(N)N(CC[NH+]3CCCC3)CC2=O)n1 ZINC000034770068 539030907 /nfs/dbraw/zinc/03/09/07/539030907.db2.gz LQRZGEUFTUIEGJ-UHFFFAOYSA-N 1 0 306.435 1.313 50 30 DDEARO [NH2+]=C(NCc1cc(F)ccc1Br)N1CCOCC1 ZINC000095948311 193455560 /nfs/dbraw/zinc/45/55/60/193455560.db2.gz AMTZIJNNGPQKGN-UHFFFAOYSA-N 1 0 316.174 1.735 50 30 DDEARO C[NH+]=C(NCc1nncn1C)N[C@H](C)c1ccccc1OC ZINC000096406096 193621470 /nfs/dbraw/zinc/62/14/70/193621470.db2.gz XLCFHONPJOXANP-LLVKDONJSA-N 1 0 302.382 1.250 50 30 DDEARO COc1ccc(Cl)cc1NC(=O)[C@@H](C)[N+]12CCN(CC1)CC2 ZINC000013131011 181831739 /nfs/dbraw/zinc/83/17/39/181831739.db2.gz SNLBDXJYTNMKJG-GFCCVEGCSA-O 1 0 324.832 1.822 50 30 DDEARO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCC(=O)Nc1sccc1C#N ZINC000022014203 182303431 /nfs/dbraw/zinc/30/34/31/182303431.db2.gz DOMUUGGRKYOYDK-LBPRGKRZSA-N 1 0 320.418 1.501 50 30 DDEARO C=CCNC(=[NH2+])NCCCNc1ccc(C(F)(F)F)cn1 ZINC000058064514 184073061 /nfs/dbraw/zinc/07/30/61/184073061.db2.gz UNTBCZGBKVTVQE-UHFFFAOYSA-N 1 0 301.316 1.993 50 30 DDEARO C=CCN(CC=C)C(=O)C[N@H+]1CC[C@H](n2nc(C)cc2C)C1 ZINC000065491473 184353816 /nfs/dbraw/zinc/35/38/16/184353816.db2.gz NLFIUVRFHWHWBP-INIZCTEOSA-N 1 0 302.422 1.947 50 30 DDEARO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@@H+]1CC[C@@H](C(N)=O)C1 ZINC000229264475 257260325 /nfs/dbraw/zinc/26/03/25/257260325.db2.gz DDMXHNAINQVLEY-CHWSQXEVSA-N 1 0 321.446 1.458 50 30 DDEARO CNC(=O)c1ccc[n+](CC(=O)Nc2ccc(Cl)cc2)c1 ZINC000001727014 406679134 /nfs/dbraw/zinc/67/91/34/406679134.db2.gz RVKPLHFBDMGJQV-UHFFFAOYSA-O 1 0 304.757 1.626 50 30 DDEARO COCC[NH+]1CCC(CNC(=O)c2sccc2C#N)CC1 ZINC000089414320 407133426 /nfs/dbraw/zinc/13/34/26/407133426.db2.gz BUXSTOSMHUUKSF-UHFFFAOYSA-N 1 0 307.419 1.708 50 30 DDEARO CC[C@H]1C[C@@H](C[N@H+](CCC#N)CCN2CCOCC2)CCO1 ZINC000096003234 407223003 /nfs/dbraw/zinc/22/30/03/407223003.db2.gz QCNOMNQMCFIXKO-IRXDYDNUSA-N 1 0 309.454 1.739 50 30 DDEARO C[NH+]=C(NCCc1ccn(C(C)C)n1)NCCC1=CCOCC1 ZINC000096484226 407271881 /nfs/dbraw/zinc/27/18/81/407271881.db2.gz BTSGIMRJUAXQLV-UHFFFAOYSA-N 1 0 319.453 1.908 50 30 DDEARO N#Cc1nccnc1NCc1ccccc1C[N@H+]1CCC[C@@H]1CO ZINC000097081347 407278371 /nfs/dbraw/zinc/27/83/71/407278371.db2.gz QAXDHFOPKHVJRF-MRXNPFEDSA-N 1 0 323.400 1.917 50 30 DDEARO Cc1cccc(N2CC[NH+](CC(C)(C)NC(=O)CC#N)CC2)c1 ZINC000097097498 407279688 /nfs/dbraw/zinc/27/96/88/407279688.db2.gz XSUVVQUXGABJGS-UHFFFAOYSA-N 1 0 314.433 1.926 50 30 DDEARO COC[C@@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@H]1C(=O)N(C)C ZINC000253414192 407441328 /nfs/dbraw/zinc/44/13/28/407441328.db2.gz WSKWTZKGFACOKF-JKSUJKDBSA-N 1 0 301.390 1.341 50 30 DDEARO CCCNC(=O)CN1CCC(Nc2snc(C)c2C#N)CC1 ZINC000283681593 409195571 /nfs/dbraw/zinc/19/55/71/409195571.db2.gz XSOILPBOWTYLCG-UHFFFAOYSA-N 1 0 321.450 1.726 50 30 DDEARO N#Cc1c[nH]c(C(=O)N2CCCO[C@@H](C[NH+]3CCCCC3)C2)c1 ZINC000670467156 484847290 /nfs/dbraw/zinc/84/72/90/484847290.db2.gz YHNDDWWNQJTTOC-HNNXBMFYSA-N 1 0 316.405 1.603 50 30 DDEARO C=CCn1cc(C[NH+]2CCC3(CC2)OCCC[C@@H]3O)c(C)n1 ZINC000095367605 696602719 /nfs/dbraw/zinc/60/27/19/696602719.db2.gz NRXLNHJNNHOVNZ-INIZCTEOSA-N 1 0 305.422 1.883 50 30 DDEARO C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CCN(C(=O)c2ccccc2)C1 ZINC000097021998 696604680 /nfs/dbraw/zinc/60/46/80/696604680.db2.gz LSNWBMMHBOPINR-BPLDGKMQSA-N 1 0 300.406 1.475 50 30 DDEARO N#Cc1ccccc1C[NH+]1CCC(c2nccn2CC(N)=O)CC1 ZINC000095524016 185377834 /nfs/dbraw/zinc/37/78/34/185377834.db2.gz LAZAOCOXPFTFMP-UHFFFAOYSA-N 1 0 323.400 1.620 50 30 DDEARO CC[C@H](C)NC(=O)CCNC(NCCCOCC(C)C)=[NH+]C ZINC000095397717 185353304 /nfs/dbraw/zinc/35/33/04/185353304.db2.gz AXPJTTAQAOXFDH-AWEZNQCLSA-N 1 0 314.474 1.519 50 30 DDEARO N#Cc1cnn2cc(C[NH2+]C[C@H]3Cc4ccccc4O3)cnc12 ZINC000065611423 352956077 /nfs/dbraw/zinc/95/60/77/352956077.db2.gz NQEDOSRCGDLGGK-OAHLLOKOSA-N 1 0 305.341 1.694 50 30 DDEARO Cc1csc(CNC(NC[C@H](O)C(F)(F)F)=[NH+]C2CC2)n1 ZINC000075583541 353369640 /nfs/dbraw/zinc/36/96/40/353369640.db2.gz NNKFVMLUXCGTIV-VIFPVBQESA-N 1 0 322.356 1.572 50 30 DDEARO C(NC(NC[C@H]1CCCCO1)=[NH+]C1CC1)c1nc(C2CC2)no1 ZINC000195564380 354298019 /nfs/dbraw/zinc/29/80/19/354298019.db2.gz SBELTAREWUCCGW-CYBMUJFWSA-N 1 0 319.409 1.714 50 30 DDEARO Cc1[nH]c(C[NH+]2CCC3(CC2)CC(=O)NC(=O)C3)cc1C#N ZINC000584892685 354794020 /nfs/dbraw/zinc/79/40/20/354794020.db2.gz JMMATPSNEIICAM-UHFFFAOYSA-N 1 0 300.362 1.214 50 30 DDEARO C=CC[NH2+][C@@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000020388975 182213408 /nfs/dbraw/zinc/21/34/08/182213408.db2.gz PQRNECZNUOWQBI-CYBMUJFWSA-N 1 0 302.330 1.271 50 30 DDEARO C[C@@H](CNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[NH+](C)C ZINC000066240395 184398229 /nfs/dbraw/zinc/39/82/29/184398229.db2.gz YGQIIFCIALURSO-NSHDSACASA-N 1 0 312.377 1.006 50 30 DDEARO COC[C@H]([NH3+])C(=O)N(CC#Cc1ccccc1)C1CCCC1 ZINC000065398478 285382656 /nfs/dbraw/zinc/38/26/56/285382656.db2.gz CNCZQPUWFOSCGQ-KRWDZBQOSA-N 1 0 300.402 1.783 50 30 DDEARO N#Cc1ccsc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000008708535 406792235 /nfs/dbraw/zinc/79/22/35/406792235.db2.gz GUHNCGPILJNZQA-UHFFFAOYSA-N 1 0 306.376 1.305 50 30 DDEARO COCC[N@H+](C)C[C@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 ZINC000069975119 406799283 /nfs/dbraw/zinc/79/92/83/406799283.db2.gz DJLKTBFVSZUBMY-OAHLLOKOSA-N 1 0 316.405 1.445 50 30 DDEARO C=CCN1CC[C@]2(CN(C(=O)NCCC)CC[N@@H+]2C)CCC1=O ZINC000095359640 407208867 /nfs/dbraw/zinc/20/88/67/407208867.db2.gz COSIHCXDHRFDIT-KRWDZBQOSA-N 1 0 322.453 1.291 50 30 DDEARO CN(C)[C@H](CNC(=[NH2+])N1CCOCC1)c1c(F)cccc1F ZINC000225455523 407586766 /nfs/dbraw/zinc/58/67/66/407586766.db2.gz PBWARZQPGYBIQQ-CYBMUJFWSA-N 1 0 312.364 1.214 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C[NH3+] ZINC000227926358 407639499 /nfs/dbraw/zinc/63/94/99/407639499.db2.gz WKDBHAPRKPEZFG-UONOGXRCSA-N 1 0 307.419 1.663 50 30 DDEARO Cn1c(COc2cccc(F)c2C#N)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244748722 407935834 /nfs/dbraw/zinc/93/58/34/407935834.db2.gz ONBZGZWBOGYSFI-MGCOHNPYSA-N 1 0 301.325 1.610 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C[NH3+] ZINC000227926349 280317286 /nfs/dbraw/zinc/31/72/86/280317286.db2.gz WKDBHAPRKPEZFG-ZIAGYGMSSA-N 1 0 307.419 1.663 50 30 DDEARO C=CC[NH+]=C(NCCc1nc(C)no1)NCc1ccccc1F ZINC000073709514 696406815 /nfs/dbraw/zinc/40/68/15/696406815.db2.gz QZASUYQMWSPASP-UHFFFAOYSA-N 1 0 317.368 1.981 50 30 DDEARO C[NH+]=C(NCc1noc(C)n1)N(C)CCOc1ccc(C)cc1 ZINC000088924838 696572289 /nfs/dbraw/zinc/57/22/89/696572289.db2.gz WGLIADJJYVVWGS-UHFFFAOYSA-N 1 0 317.393 1.773 50 30 DDEARO C=C(Br)CN1CCN([C@@H]2CCC[N@@H+](C)C2)CC1 ZINC000095431981 185363618 /nfs/dbraw/zinc/36/36/18/185363618.db2.gz SFDARWAQNAOVKN-CYBMUJFWSA-N 1 0 302.260 1.607 50 30 DDEARO N#Cc1ccccc1OCC[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000069923512 190838954 /nfs/dbraw/zinc/83/89/54/190838954.db2.gz ZYPDOOVHXBBMQR-MRXNPFEDSA-N 1 0 323.400 1.986 50 30 DDEARO C[NH+](C)CCN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000003281779 181000454 /nfs/dbraw/zinc/00/04/54/181000454.db2.gz PCSQSBPYSASLTO-UHFFFAOYSA-N 1 0 302.403 1.370 50 30 DDEARO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCCCO1)N1CCC(C)(C)C1 ZINC000097377131 353919497 /nfs/dbraw/zinc/91/94/97/353919497.db2.gz DTOLLLOVTXMCEF-CQSZACIVSA-N 1 0 324.469 1.321 50 30 DDEARO COc1ccc(CC(=NNC(N)=[NH2+])c2ccc(OC)cc2)cc1 ZINC000006457655 181342778 /nfs/dbraw/zinc/34/27/78/181342778.db2.gz SDMZBAVXOOZBRL-SILNSSARSA-N 1 0 312.373 1.924 50 30 DDEARO N#Cc1ccccc1C[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000016340111 182040859 /nfs/dbraw/zinc/04/08/59/182040859.db2.gz CBNRBBREAGRVNP-UHFFFAOYSA-N 1 0 313.401 1.629 50 30 DDEARO N#Cc1cccc(S(=O)(=O)N[C@H]2CC[N@@H+]3CCCC[C@@H]23)c1 ZINC000222575048 257239626 /nfs/dbraw/zinc/23/96/26/257239626.db2.gz TYAWFOARTNHVGL-GJZGRUSLSA-N 1 0 305.403 1.463 50 30 DDEARO CCOCC[NH+]1CCN(CCOc2ccc(C#N)cc2)CC1 ZINC000069627367 406745814 /nfs/dbraw/zinc/74/58/14/406745814.db2.gz AGELGXRZDAUQCE-UHFFFAOYSA-N 1 0 303.406 1.591 50 30 DDEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1C1CCN(C(=O)OCC)CC1 ZINC000014962653 406876960 /nfs/dbraw/zinc/87/69/60/406876960.db2.gz OZGWHDGEDBUKMZ-AWEZNQCLSA-N 1 0 323.437 1.764 50 30 DDEARO N#Cc1cccc(OCC[N@@H+]2CC[C@@H](CN3CCOCC3)C2)c1 ZINC000076040631 406950831 /nfs/dbraw/zinc/95/08/31/406950831.db2.gz TYGGAQPNESTBRX-QGZVFWFLSA-N 1 0 315.417 1.591 50 30 DDEARO C[C@@H](C(=O)N(C)CCC#N)N1CC[C@H](C[NH+]2CCCCC2)C1 ZINC000083888307 407082287 /nfs/dbraw/zinc/08/22/87/407082287.db2.gz RXCBKCLHBHJKCV-JKSUJKDBSA-N 1 0 306.454 1.555 50 30 DDEARO C=C(C)COc1cccc(C(=O)NCC[N@@H+]2CCC[C@H](O)C2)c1 ZINC000055108330 407194774 /nfs/dbraw/zinc/19/47/74/407194774.db2.gz QEUDBVPQRURQBV-INIZCTEOSA-N 1 0 318.417 1.828 50 30 DDEARO C[NH+]1CCN(c2ccc(CNc3ncccc3C#N)cn2)CC1 ZINC000058433310 407221862 /nfs/dbraw/zinc/22/18/62/407221862.db2.gz DLBBAQAGUMLGGZ-UHFFFAOYSA-N 1 0 308.389 1.712 50 30 DDEARO C[C@@H](Cn1ccnc1)[NH2+]C1CCN(c2ncccc2C#N)CC1 ZINC000067713182 407281114 /nfs/dbraw/zinc/28/11/14/407281114.db2.gz UOJDGQKEPSMMOI-AWEZNQCLSA-N 1 0 310.405 1.797 50 30 DDEARO C[C@@H]1C[C@H]([NH3+])CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000168980635 408819505 /nfs/dbraw/zinc/81/95/05/408819505.db2.gz FKFADZGBTGFWPP-MWLCHTKSSA-N 1 0 313.810 1.712 50 30 DDEARO COCCC[N@@H+]1CC[C@@H](CNC(=O)c2cccc(C#N)c2)C1 ZINC000299761586 410612615 /nfs/dbraw/zinc/61/26/15/410612615.db2.gz LDWFHRNUICYFBY-HNNXBMFYSA-N 1 0 301.390 1.646 50 30 DDEARO Cc1cccc(S(=O)(=O)N(C)CC[C@H]([NH3+])C(C)C)c1C#N ZINC000097234922 337382382 /nfs/dbraw/zinc/38/23/82/337382382.db2.gz CZCCBOZCJUJYNB-AWEZNQCLSA-N 1 0 309.435 1.861 50 30 DDEARO C=C(C)CNC(=[NH2+])NCc1ccc(CN2CCCC2=O)cc1 ZINC000069808971 518601123 /nfs/dbraw/zinc/60/11/23/518601123.db2.gz HDMJIQBKRBQBAE-UHFFFAOYSA-N 1 0 300.406 1.789 50 30 DDEARO C=CCn1cc(C[NH2+]Cc2ccc(S(N)(=O)=O)cc2)c(C)n1 ZINC000055393487 519280984 /nfs/dbraw/zinc/28/09/84/519280984.db2.gz IBELOWIBWHTMMT-UHFFFAOYSA-N 1 0 320.418 1.315 50 30 DDEARO C#CCCC1(CCC(=O)NC[C@@H](C)N2CC[NH+](C)CC2)N=N1 ZINC000952881428 775636935 /nfs/dbraw/zinc/63/69/35/775636935.db2.gz LUAADYNQWSLLSV-CQSZACIVSA-N 1 0 305.426 1.094 50 30 DDEARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000072282395 191103150 /nfs/dbraw/zinc/10/31/50/191103150.db2.gz NLHJDHKQKKXWFP-CZUORRHYSA-N 1 0 319.430 1.557 50 30 DDEARO CCOCCCNC(NC[C@@H]1CCCO1)=[NH+]CCCCOC ZINC000075138376 353350346 /nfs/dbraw/zinc/35/03/46/353350346.db2.gz VCNUERCILUBVIN-HNNXBMFYSA-N 1 0 315.458 1.554 50 30 DDEARO COCC[NH+]=C(NCc1cccs1)NC[C@@H]1CCCCO1 ZINC000075583045 353369686 /nfs/dbraw/zinc/36/96/86/353369686.db2.gz IYICSCGCLPJJMR-ZDUSSCGKSA-N 1 0 311.451 1.999 50 30 DDEARO C=CC[N@H+]1CC[C@@H](CNC(=O)N(C)CCn2ccnc2C)C1 ZINC000584890044 354792654 /nfs/dbraw/zinc/79/26/54/354792654.db2.gz MZETYUUYWBIVLN-HNNXBMFYSA-N 1 0 305.426 1.341 50 30 DDEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(OC)cc2)n1 ZINC000005129894 181207485 /nfs/dbraw/zinc/20/74/85/181207485.db2.gz RGUXDPKRZUDEHD-UHFFFAOYSA-N 1 0 301.350 1.789 50 30 DDEARO CNC(N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1)=[NH+]C ZINC000097227443 193694928 /nfs/dbraw/zinc/69/49/28/193694928.db2.gz FCDMGWBTFOAMBE-SNVBAGLBSA-N 1 0 316.327 1.959 50 30 DDEARO C=CCOC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020707299 182243135 /nfs/dbraw/zinc/24/31/35/182243135.db2.gz MVSZZGFTGMCPDL-HNNXBMFYSA-N 1 0 306.406 1.381 50 30 DDEARO C#CC[NH+]1CCC(C(=O)NCCn2c(C)nc3ccccc32)CC1 ZINC000057139565 184028155 /nfs/dbraw/zinc/02/81/55/184028155.db2.gz HXNLARLZRRUDSI-UHFFFAOYSA-N 1 0 324.428 1.806 50 30 DDEARO C=CCOc1ccc(C[NH2+]CCSc2nnnn2C)cc1 ZINC000004998025 257266125 /nfs/dbraw/zinc/26/61/25/257266125.db2.gz VYZJWJWHIZBNHS-UHFFFAOYSA-N 1 0 305.407 1.657 50 30 DDEARO C[C@H](Cn1cccn1)[NH2+]CC(=O)N(C)C1(C#N)CCCCC1 ZINC000069382670 406701783 /nfs/dbraw/zinc/70/17/83/406701783.db2.gz QOZDVLFPYQKTKX-CQSZACIVSA-N 1 0 303.410 1.546 50 30 DDEARO Cc1nnc(N(C)CC2CC[NH+](C[C@@H](C)O)CC2)c(C#N)c1C ZINC000069665876 406755794 /nfs/dbraw/zinc/75/57/94/406755794.db2.gz SIPIKBSQRHQFBK-GFCCVEGCSA-N 1 0 317.437 1.494 50 30 DDEARO Cc1ccc(S(=O)(=O)NCC#CC[NH+]2CCCC2)cc1C ZINC000075164703 406925959 /nfs/dbraw/zinc/92/59/59/406925959.db2.gz BQRDNVMFOKHZJP-UHFFFAOYSA-N 1 0 306.431 1.681 50 30 DDEARO Cc1cc(C)c(C#N)c(N2CC[C@@](O)(C[NH+]3CCCCC3)C2)n1 ZINC000077438739 406991345 /nfs/dbraw/zinc/99/13/45/406991345.db2.gz JWERUQQKHYBQMX-GOSISDBHSA-N 1 0 314.433 1.997 50 30 DDEARO C#CCN1CC[NH+](CCC(=O)Nc2ccc(OC)cc2)CC1 ZINC000097086153 407279305 /nfs/dbraw/zinc/27/93/05/407279305.db2.gz DYBJQLBOJHBQDW-UHFFFAOYSA-N 1 0 301.390 1.275 50 30 DDEARO COCC[N@@H+]1CCC[C@@H](CNC(=O)c2cc(F)cc(C#N)c2)C1 ZINC000067840489 407286070 /nfs/dbraw/zinc/28/60/70/407286070.db2.gz BMBWXEVAQZDVDS-ZDUSSCGKSA-N 1 0 319.380 1.786 50 30 DDEARO N#Cc1ccc(NC(=O)NC[C@]2(O)CCC[NH2+]C2)c2ccccc12 ZINC000097259356 407290379 /nfs/dbraw/zinc/29/03/79/407290379.db2.gz RPZLJEMOGWHCNV-SFHVURJKSA-N 1 0 324.384 1.947 50 30 DDEARO Cn1cc(C#N)cc1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000215598382 407488267 /nfs/dbraw/zinc/48/82/67/407488267.db2.gz CSARBWQSWLEZOX-INIZCTEOSA-N 1 0 308.385 1.901 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])cc1Cl ZINC000168977950 408819516 /nfs/dbraw/zinc/81/95/16/408819516.db2.gz QWYKRCBOLYRFSB-ZWNOBZJWSA-N 1 0 313.810 1.617 50 30 DDEARO [NH2+]=C(NCCc1coc(-c2ccc(F)cc2)n1)N1CCOCC1 ZINC000252490954 222245740 /nfs/dbraw/zinc/24/57/40/222245740.db2.gz LGEIVFOPRUVRBE-UHFFFAOYSA-N 1 0 318.352 1.670 50 30 DDEARO C=CCn1c(SCc2noc(C)n2)nnc1C1CC[NH2+]CC1 ZINC000426552071 419504423 /nfs/dbraw/zinc/50/44/23/419504423.db2.gz VDQOSIWBXRTHKV-UHFFFAOYSA-N 1 0 320.422 1.915 50 30 DDEARO CC(C)(O)C#Cc1ccc(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000217034271 277310397 /nfs/dbraw/zinc/31/03/97/277310397.db2.gz BBHDVMZWINQNHG-QGZVFWFLSA-N 1 0 312.413 1.729 50 30 DDEARO C=CCC[C@H](CN1CCC[N@H+](C)CC1)Oc1cc(OC)ncn1 ZINC000067654440 518721114 /nfs/dbraw/zinc/72/11/14/518721114.db2.gz YOGXRKINOFITLI-OAHLLOKOSA-N 1 0 320.437 1.836 50 30 DDEARO COCC[NH+]=C(NCc1ccccc1O)NC[C@@H]1CCCO1 ZINC000095405062 696603093 /nfs/dbraw/zinc/60/30/93/696603093.db2.gz UKPLIVQVMPKADV-AWEZNQCLSA-N 1 0 307.394 1.253 50 30 DDEARO C=CCOc1ccccc1C(=O)N[C@H](C)[C@H]1C[N@H+](C)CCN1C ZINC000585130247 739393988 /nfs/dbraw/zinc/39/39/88/739393988.db2.gz LENIWPSAKWNBHF-GDBMZVCRSA-N 1 0 317.433 1.616 50 30 DDEARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(S(=O)(=O)c1ccccc1C#N)C2 ZINC000826795770 759307398 /nfs/dbraw/zinc/30/73/98/759307398.db2.gz RDROWUIQXYTCFD-ZFWWWQNUSA-N 1 0 319.430 1.663 50 30 DDEARO Cc1cc(C#N)cc(NCCCC[NH+]2C[C@@H](C)O[C@H](C)C2)n1 ZINC000585707120 773703164 /nfs/dbraw/zinc/70/31/64/773703164.db2.gz ZXJKSZBPDNBYDL-HUUCEWRRSA-N 1 0 302.422 2.563 50 30 DDEARO N#Cc1ccnc(C[C@@H]2CC[C@H](C[N@@H+]3CCCOCC3)O2)c1 ZINC000952854457 775581438 /nfs/dbraw/zinc/58/14/38/775581438.db2.gz JHMVWPWWHQKNCI-DLBZAZTESA-N 1 0 301.390 1.766 50 30 DDEARO CC#CCNC(=O)C[C@@]1(O)CCC[N@H+](Cc2ccccc2)C1 ZINC000585088696 539556257 /nfs/dbraw/zinc/55/62/57/539556257.db2.gz RWDBRRSLBOIBAB-SFHVURJKSA-N 1 0 300.402 1.543 50 30 DDEARO COCCNC(NCc1nncn1C)=[NH+][C@H](C)CCC(C)C ZINC000080476640 353610815 /nfs/dbraw/zinc/61/08/15/353610815.db2.gz PPEFHRGWZZIQCG-CYBMUJFWSA-N 1 0 310.446 1.321 50 30 DDEARO CCNC(NCc1cccc(N2CCCS2(=O)=O)c1)=[NH+]CC ZINC000184845949 354280946 /nfs/dbraw/zinc/28/09/46/354280946.db2.gz RWUQRJGXZNAJDN-UHFFFAOYSA-N 1 0 324.450 1.302 50 30 DDEARO C=CCc1ccc(OC[C@H](O)CN2CC[NH+](C)CC2)c(OC)c1 ZINC000019790797 182148791 /nfs/dbraw/zinc/14/87/91/182148791.db2.gz BWGHWPPNOVJTCK-MRXNPFEDSA-N 1 0 320.433 1.411 50 30 DDEARO CN1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1ccc(Cl)cc1 ZINC000002601703 406690252 /nfs/dbraw/zinc/69/02/52/406690252.db2.gz DMBZPWHFXNDEMH-OAHLLOKOSA-O 1 0 316.768 1.779 50 30 DDEARO COCC[N@@H+]1CCN(CCOc2ccccc2C#N)C[C@H]1C ZINC000070020635 406805245 /nfs/dbraw/zinc/80/52/45/406805245.db2.gz VYHISNWXDXEOPP-OAHLLOKOSA-N 1 0 303.406 1.590 50 30 DDEARO [NH2+]=C(NCCNC(=O)c1ccco1)NCCc1cccs1 ZINC000071847226 406853127 /nfs/dbraw/zinc/85/31/27/406853127.db2.gz GSVUWCVNNGYBQC-UHFFFAOYSA-N 1 0 306.391 1.218 50 30 DDEARO C[C@H]1C[NH+](CCCCNC(=O)c2ccc(C#N)cn2)C[C@H](C)O1 ZINC000085457323 407102174 /nfs/dbraw/zinc/10/21/74/407102174.db2.gz IMTWJZPGBDNPCK-KBPBESRZSA-N 1 0 316.405 1.572 50 30 DDEARO COCC[NH+]1CCC(CNC(=O)C2(C#N)CCCCC2)CC1 ZINC000089414163 407133280 /nfs/dbraw/zinc/13/32/80/407133280.db2.gz FCRPTJPQPUKVMG-UHFFFAOYSA-N 1 0 307.438 1.935 50 30 DDEARO C[NH+](C)CC(C)(C)CN1CCN(c2ccc(C#N)cn2)CC1 ZINC000065381773 407242737 /nfs/dbraw/zinc/24/27/37/407242737.db2.gz JISYTOPKIWCUDW-UHFFFAOYSA-N 1 0 301.438 1.663 50 30 DDEARO C[NH+]1CCC2(CCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 ZINC000065460264 407243229 /nfs/dbraw/zinc/24/32/29/407243229.db2.gz OAXNHIUHHYHTAH-UHFFFAOYSA-N 1 0 319.430 1.665 50 30 DDEARO C[C@H](O)C[N@@H+]1CCN(CCOc2ccccc2C#N)C[C@H]1C ZINC000106840996 407362767 /nfs/dbraw/zinc/36/27/67/407362767.db2.gz NQLMLVXRYWVBOH-CABCVRRESA-N 1 0 303.406 1.324 50 30 DDEARO Cn1cncc1C[NH2+][C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000192242268 408563537 /nfs/dbraw/zinc/56/35/37/408563537.db2.gz XUAMZAIWOZEBOA-MRXNPFEDSA-N 1 0 309.373 1.182 50 30 DDEARO N#Cc1cccc(C(=O)NCC2CC[NH+]([C@@H]3CCOC3)CC2)c1 ZINC000575606610 422303342 /nfs/dbraw/zinc/30/33/42/422303342.db2.gz KQFJFMAGVZNWDH-QGZVFWFLSA-N 1 0 313.401 1.789 50 30 DDEARO CCC(=O)N1CC[C@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@@H](C)C1 ZINC000084718244 483999177 /nfs/dbraw/zinc/99/91/77/483999177.db2.gz ZRRCVHFTWGAMHH-LRDDRELGSA-N 1 0 302.422 1.942 50 30 DDEARO [NH2+]=C(NCc1ccccn1)N1CCN(c2ccccc2F)CC1 ZINC000095948283 696603478 /nfs/dbraw/zinc/60/34/78/696603478.db2.gz JIDMBQJNJKYRAS-UHFFFAOYSA-N 1 0 313.380 1.858 50 30 DDEARO Cc1cccc(NC(=[NH2+])NC[C@H]2CN3CCCC[C@H]3CO2)c1 ZINC000108460663 696634070 /nfs/dbraw/zinc/63/40/70/696634070.db2.gz WFDWGPBSHUBWIZ-HOTGVXAUSA-N 1 0 302.422 1.975 50 30 DDEARO C#CC[N@@H+](C)CCCNC(=O)c1cnn2cccc(OC)c12 ZINC000929083384 713543073 /nfs/dbraw/zinc/54/30/73/713543073.db2.gz ILSRNUTWQVJALS-UHFFFAOYSA-N 1 0 300.362 1.028 50 30 DDEARO C=CC[N@H+]1CCC[C@H]1C(=O)N(CCO)Cc1ccc(F)cc1 ZINC000952964864 721528616 /nfs/dbraw/zinc/52/86/16/721528616.db2.gz DRYIPWKSMBEUSI-INIZCTEOSA-N 1 0 306.381 1.797 50 30 DDEARO C[NH+](C)[C@H]1CCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 ZINC000074736871 185015138 /nfs/dbraw/zinc/01/51/38/185015138.db2.gz XNKQCUBEXCQLFG-HNNXBMFYSA-N 1 0 316.405 1.673 50 30 DDEARO Cc1c(C[NH2+][C@H]2CCN(C(=O)C3CC3)C[C@H]2C)cc(C#N)n1C ZINC000076057885 353394748 /nfs/dbraw/zinc/39/47/48/353394748.db2.gz QJAPLASJNZDTHI-PXAZEXFGSA-N 1 0 314.433 1.942 50 30 DDEARO C[C@@H](O)C[NH+]=C(NCCc1ccccn1)NCc1ccccc1 ZINC000075583169 353369363 /nfs/dbraw/zinc/36/93/63/353369363.db2.gz GMMZFGGMWSJGJY-OAHLLOKOSA-N 1 0 312.417 1.740 50 30 DDEARO C=CCNC(=O)[C@H](C)[NH2+]C[C@@H]1CCO[C@H]1c1cnn(CC)c1 ZINC000089305912 353764480 /nfs/dbraw/zinc/76/44/80/353764480.db2.gz WQTVQOGSBHACCN-KCQAQPDRSA-N 1 0 306.410 1.261 50 30 DDEARO CC(C)[C@H]([NH3+])CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000095972633 193469173 /nfs/dbraw/zinc/46/91/73/193469173.db2.gz ZAJGHKLVYHYXHN-GFCCVEGCSA-N 1 0 301.799 1.473 50 30 DDEARO C[C@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000070173691 406809973 /nfs/dbraw/zinc/80/99/73/406809973.db2.gz ZEJUWAJBGVQKFZ-WDEREUQCSA-N 1 0 311.382 1.445 50 30 DDEARO C=CCNC(NCCNc1ccccn1)=[NH+]C[C@H]1CCCO1 ZINC000072743774 406885644 /nfs/dbraw/zinc/88/56/44/406885644.db2.gz JRULZVODKBBXHC-CQSZACIVSA-N 1 0 303.410 1.394 50 30 DDEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000012421463 406845412 /nfs/dbraw/zinc/84/54/12/406845412.db2.gz IVQWHXMMQXBEET-DOTOQJQBSA-N 1 0 311.422 1.441 50 30 DDEARO C[C@H]1C[C@H](N(C)CC(=O)N(CCC#N)CCC#N)CC[N@@H+]1C ZINC000076040365 406950314 /nfs/dbraw/zinc/95/03/14/406950314.db2.gz QZENHWNAURTVAA-LSDHHAIUSA-N 1 0 305.426 1.057 50 30 DDEARO CC(=O)N1CCC[N@H+](CCCOc2ccc(C#N)cc2)CC1 ZINC000051154251 407135628 /nfs/dbraw/zinc/13/56/28/407135628.db2.gz YGOVRRJISRZRFQ-UHFFFAOYSA-N 1 0 301.390 1.881 50 30 DDEARO C[NH+]1CCC(C#N)(NC(=O)[C@@H]2Cc3cc(F)ccc3O2)CC1 ZINC000096419271 407263295 /nfs/dbraw/zinc/26/32/95/407263295.db2.gz OXKIAMBKNJNHKM-AWEZNQCLSA-N 1 0 303.337 1.233 50 30 DDEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC[C@@H](c2ncon2)C1 ZINC000095357474 407207854 /nfs/dbraw/zinc/20/78/54/407207854.db2.gz SUKYTBUVNRVUSU-LLVKDONJSA-N 1 0 300.366 1.863 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000096427691 407264891 /nfs/dbraw/zinc/26/48/91/407264891.db2.gz DHFPQRLACQXLQL-CQSZACIVSA-N 1 0 319.430 1.629 50 30 DDEARO C[C@H](O)C[N@@H+]1CCN(Cc2cn3ccccc3c2C#N)C[C@H]1C ZINC000106844371 407362589 /nfs/dbraw/zinc/36/25/89/407362589.db2.gz BLAPBLSRFUDYNE-CABCVRRESA-N 1 0 312.417 1.698 50 30 DDEARO C=C[C@@H](C)NC(=O)NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000222254990 407553954 /nfs/dbraw/zinc/55/39/54/407553954.db2.gz PYPDCHAWWZXLKI-CZUORRHYSA-N 1 0 303.406 1.627 50 30 DDEARO C#CCN1CCCC[C@H]1C(=O)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000229593832 407668363 /nfs/dbraw/zinc/66/83/63/407668363.db2.gz SMHYKYFBDQUIMX-SJORKVTESA-N 1 0 303.450 1.561 50 30 DDEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H](C2OCCO2)C1 ZINC000229785733 407670507 /nfs/dbraw/zinc/67/05/07/407670507.db2.gz MHAWLLNZJAKBRG-CZUORRHYSA-N 1 0 309.410 1.126 50 30 DDEARO CCn1cc(C[N@@H+]2CCCN(c3ccnc(C#N)c3)CC2)cn1 ZINC000287385362 409029591 /nfs/dbraw/zinc/02/95/91/409029591.db2.gz OUCLZLONCSWQTA-UHFFFAOYSA-N 1 0 310.405 1.882 50 30 DDEARO C=C(C)COc1ccccc1NC(=O)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000299759456 410608445 /nfs/dbraw/zinc/60/84/45/410608445.db2.gz RQOSPLDDRGDPFD-ZIAGYGMSSA-N 1 0 305.378 1.486 50 30 DDEARO Cc1ccc(NC(=O)NCC[N@@H+]2CCCC[C@@H]2CO)cc1C#N ZINC000299773542 410618955 /nfs/dbraw/zinc/61/89/55/410618955.db2.gz DCCCWWHMXWMBNW-MRXNPFEDSA-N 1 0 316.405 1.835 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(OC)cc1 ZINC000036095235 518307108 /nfs/dbraw/zinc/30/71/08/518307108.db2.gz BQTAZFMICDFIAC-QGZVFWFLSA-N 1 0 321.417 1.544 50 30 DDEARO CC[NH+]=C(NCc1cccc(NC(C)=O)c1)N[C@@H](C)COC ZINC000073579726 696405695 /nfs/dbraw/zinc/40/56/95/696405695.db2.gz LWWUBTZCZQLPCW-LBPRGKRZSA-N 1 0 306.410 1.735 50 30 DDEARO C[C@H]1CCC[N@H+](CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000095407768 185356455 /nfs/dbraw/zinc/35/64/55/185356455.db2.gz LIJXSPZORBUHHL-LBPRGKRZSA-N 1 0 322.434 1.349 50 30 DDEARO C#CCCCCNC1=[NH+]C[C@H]2CN(C(=O)OC(C)(C)C)CCN12 ZINC000097014411 185397307 /nfs/dbraw/zinc/39/73/07/185397307.db2.gz ZJZNTTWMTNMBLS-AWEZNQCLSA-N 1 0 320.437 1.670 50 30 DDEARO C[NH+]=C(N[C@H]1CCN(Cc2cc(OC)cc(OC)c2)C1)N(C)C ZINC000097021833 185398638 /nfs/dbraw/zinc/39/86/38/185398638.db2.gz GIXKWEQWWHVYFK-AWEZNQCLSA-N 1 0 320.437 1.415 50 30 DDEARO C[NH2+]C[C@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1 ZINC000070430865 190891155 /nfs/dbraw/zinc/89/11/55/190891155.db2.gz XJUSQDFXEBAWBZ-CQSZACIVSA-N 1 0 307.419 1.487 50 30 DDEARO N#C[C@@H]1CCCN1C(=O)C[NH2+]C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000003976077 181059885 /nfs/dbraw/zinc/05/98/85/181059885.db2.gz SYOKIDBDQMKNDQ-HHUWHTLVSA-N 1 0 303.406 1.174 50 30 world DDEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Br)cc2)n1 ZINC000005419485 181241615 /nfs/dbraw/zinc/24/16/15/181241615.db2.gz SYTSHEDGCRKJGS-UHFFFAOYSA-N 1 0 322.166 1.899 50 30 DDEARO N#Cc1cccc(N2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)n1 ZINC000091725059 193096716 /nfs/dbraw/zinc/09/67/16/193096716.db2.gz VYBIMWDBSIMCNY-HUUCEWRRSA-N 1 0 300.406 1.484 50 30 DDEARO C#CCOC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020725646 182244672 /nfs/dbraw/zinc/24/46/72/182244672.db2.gz LSMMOVRXHJANFH-INIZCTEOSA-N 1 0 308.809 1.473 50 30 DDEARO CCCNC(=O)C[N@H+](C)CCC(=O)Nc1sccc1C#N ZINC000021472379 182274416 /nfs/dbraw/zinc/27/44/16/182274416.db2.gz WANYMCBJQGNGGR-UHFFFAOYSA-N 1 0 308.407 1.406 50 30 DDEARO C[C@@H](C(=O)N(C)C)[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000040039563 183028977 /nfs/dbraw/zinc/02/89/77/183028977.db2.gz OIEIRWWWPANEJY-HNNXBMFYSA-N 1 0 314.433 1.543 50 30 DDEARO CCNC(=O)CNC(N[C@H](C)[C@@H]1CCCO1)=[NH+]C1CCCC1 ZINC000069657803 285507929 /nfs/dbraw/zinc/50/79/29/285507929.db2.gz BDXNRJYYZUHSNL-OCCSQVGLSA-N 1 0 310.442 1.168 50 30 DDEARO CC[N@H+](CC(=O)N1CCNC1=O)[C@H](C)c1ccc(C#N)cc1 ZINC000071821755 406846658 /nfs/dbraw/zinc/84/66/58/406846658.db2.gz BRBUSFFTROZUEJ-GFCCVEGCSA-N 1 0 300.362 1.493 50 30 DDEARO CN(CC(=O)N1CC[N@@H+]2CCCC[C@@H]2C1)c1ccc(C#N)cn1 ZINC000071839704 406851461 /nfs/dbraw/zinc/85/14/61/406851461.db2.gz SOJYLGJBORLMCU-OAHLLOKOSA-N 1 0 313.405 1.086 50 30 DDEARO N#Cc1cccc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)c1 ZINC000071846749 406852288 /nfs/dbraw/zinc/85/22/88/406852288.db2.gz CZKCOAGVEIEQOJ-CABCVRRESA-N 1 0 300.362 1.543 50 30 DDEARO C#CCN1CCCC[C@@H]1C(=O)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000071886425 406862015 /nfs/dbraw/zinc/86/20/15/406862015.db2.gz SMHYKYFBDQUIMX-DLBZAZTESA-N 1 0 303.450 1.561 50 30 DDEARO COc1ccccc1CNC(=[NH2+])NC[C@@H](O)c1cccc(F)c1 ZINC000072272530 406877215 /nfs/dbraw/zinc/87/72/15/406877215.db2.gz CYZAENLVZAINNA-OAHLLOKOSA-N 1 0 317.364 1.972 50 30 DDEARO COCCNC(NC[C@H](C)Cn1nc(C)cc1C)=[NH+]C1CC1 ZINC000071804058 406845069 /nfs/dbraw/zinc/84/50/69/406845069.db2.gz TXHJMOXHOQJHCV-LBPRGKRZSA-N 1 0 307.442 1.480 50 30 DDEARO C=C(C)COc1cccc(C(=O)NCC[N@@H+]2CCC[C@@H](O)C2)c1 ZINC000055108333 407195620 /nfs/dbraw/zinc/19/56/20/407195620.db2.gz QEUDBVPQRURQBV-MRXNPFEDSA-N 1 0 318.417 1.828 50 30 DDEARO O=C(NCC#Cc1ccccc1)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000106838827 407362216 /nfs/dbraw/zinc/36/22/16/407362216.db2.gz OCCACHOOMRIYIQ-IRXDYDNUSA-N 1 0 313.401 1.201 50 30 DDEARO CNC(=O)[C@@H]1CCC[C@@H]1[NH2+][C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000225529612 407593044 /nfs/dbraw/zinc/59/30/44/407593044.db2.gz JXPWBBKBGPPHFB-DFBGVHRSSA-N 1 0 314.389 1.390 50 30 DDEARO C=CCn1c(S[C@H](C)C(=O)N(C)C)nnc1C1CC[NH2+]CC1 ZINC000426700108 419536396 /nfs/dbraw/zinc/53/63/96/419536396.db2.gz WGGZMASCVUPMSF-LLVKDONJSA-N 1 0 323.466 1.500 50 30 DDEARO CC(C)C[N@@H+]1CCN(C(=O)c2cc(C#N)c[nH]2)C[C@H]1CCO ZINC000426506869 419495487 /nfs/dbraw/zinc/49/54/87/419495487.db2.gz VKUFDCPOVXMRNY-CQSZACIVSA-N 1 0 304.394 1.051 50 30 DDEARO C=CCn1c(SCc2nncn2C)nnc1C1CC[NH2+]CC1 ZINC000426522851 419497387 /nfs/dbraw/zinc/49/73/87/419497387.db2.gz HXTOITIBPXXSSI-UHFFFAOYSA-N 1 0 319.438 1.352 50 30 DDEARO N#Cc1cccc(C(=O)NCC2CC[NH+]([C@H]3CCOC3)CC2)c1 ZINC000575606600 422303701 /nfs/dbraw/zinc/30/37/01/422303701.db2.gz KQFJFMAGVZNWDH-KRWDZBQOSA-N 1 0 313.401 1.789 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H]([C@@H](C)[NH3+])C1 ZINC000227925989 301074852 /nfs/dbraw/zinc/07/48/52/301074852.db2.gz JIJYINILJGHBED-TZMCWYRMSA-N 1 0 307.419 1.615 50 30 DDEARO C[C@@H]([NH2+]CC(=O)Nc1sccc1C#N)[C@H](C)n1cccn1 ZINC000084139641 483991195 /nfs/dbraw/zinc/99/11/95/483991195.db2.gz RUYHEVSRHOCXAQ-MNOVXSKESA-N 1 0 303.391 1.994 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH2+][C@@H](C)C(C)(C)C)CC1 ZINC000091620636 484015760 /nfs/dbraw/zinc/01/57/60/484015760.db2.gz HSUGPGVZQRDVBC-GJZGRUSLSA-N 1 0 308.470 1.703 50 30 DDEARO C[NH+]=C(NCC(=O)N1CCc2ccccc21)NCc1ccco1 ZINC000072270964 523671200 /nfs/dbraw/zinc/67/12/00/523671200.db2.gz MVFAUOPJZDNHSR-UHFFFAOYSA-N 1 0 312.373 1.534 50 30 DDEARO C=CCNC(NCc1nnc2n1CCCCC2)=[NH+]CCCOC ZINC000078751934 696455213 /nfs/dbraw/zinc/45/52/13/696455213.db2.gz NGLKPKNGMWCXIA-UHFFFAOYSA-N 1 0 320.441 1.262 50 30 DDEARO CCS(=O)(=O)CCNC(N[C@H](C)c1ccccc1)=[NH+]C1CC1 ZINC000095350503 696602711 /nfs/dbraw/zinc/60/27/11/696602711.db2.gz HYXRMGJUKBXNPE-CYBMUJFWSA-N 1 0 323.462 1.880 50 30 DDEARO C[NH+]=C(NCCCOCCOC)NCCOc1cccc(C)c1 ZINC000095397535 696603103 /nfs/dbraw/zinc/60/31/03/696603103.db2.gz YYMCEJWCDXNJGO-UHFFFAOYSA-N 1 0 323.437 1.592 50 30 DDEARO CC[C@@H]1CN(C(C)=O)CC[C@@H]1[NH2+]Cc1cc(C#N)n(C)c1C ZINC000089948821 185270758 /nfs/dbraw/zinc/27/07/58/185270758.db2.gz ZPZXRLFUJWQHGP-PBHICJAKSA-N 1 0 302.422 1.942 50 30 DDEARO CC[C@@H]1CN(Cc2ccc(C#N)cc2F)CC[N@@H+]1C[C@@H](C)O ZINC000072279734 191100063 /nfs/dbraw/zinc/10/00/63/191100063.db2.gz JZOFKHMZNPCTKI-CZUORRHYSA-N 1 0 305.397 1.974 50 30 DDEARO COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CC[NH+](C)C ZINC000019882015 182159518 /nfs/dbraw/zinc/15/95/18/182159518.db2.gz DAHDWGDXTRCBLF-HNNXBMFYSA-N 1 0 318.373 1.541 50 30 DDEARO Cc1nnc(NCCC[NH+]2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C ZINC000024056092 182374512 /nfs/dbraw/zinc/37/45/12/182374512.db2.gz QGFPZTNVEGLTBI-RYUDHWBXSA-N 1 0 303.410 1.876 50 30 DDEARO CCN(C[C@H](C)C#N)C(=O)CN1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000195530715 285037656 /nfs/dbraw/zinc/03/76/56/285037656.db2.gz OQASWNIAKYPRDG-HZPDHXFCSA-N 1 0 306.454 1.555 50 30 DDEARO N#Cc1ccccc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000002768911 406698674 /nfs/dbraw/zinc/69/86/74/406698674.db2.gz XAQJTALJJLJSGX-UHFFFAOYSA-N 1 0 300.347 1.243 50 30 DDEARO CC[N@@H+]1CCC[C@@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 ZINC000069471366 406717525 /nfs/dbraw/zinc/71/75/25/406717525.db2.gz OFTATGUYVPFPKY-HNNXBMFYSA-N 1 0 315.421 1.238 50 30 DDEARO CC[NH+]=C(NCc1c(CC)nn(C)c1CC)NC1CCOCC1 ZINC000097021473 407274814 /nfs/dbraw/zinc/27/48/14/407274814.db2.gz IAORYJHEHAJRGD-UHFFFAOYSA-N 1 0 321.469 1.779 50 30 DDEARO CCn1c(=O)[nH]nc1C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000067589100 407277624 /nfs/dbraw/zinc/27/76/24/407277624.db2.gz BZFKBDVCWPYGIE-UHFFFAOYSA-N 1 0 311.389 1.843 50 30 DDEARO CC(C)[N@@H+]1CCO[C@H](CC(=O)NCc2ccc(C#N)cc2)C1 ZINC000097823568 407302765 /nfs/dbraw/zinc/30/27/65/407302765.db2.gz QMWOLXAAVIOFDL-MRXNPFEDSA-N 1 0 301.390 1.674 50 30 DDEARO CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N(C)CCC1CCOCC1 ZINC000195546215 407465170 /nfs/dbraw/zinc/46/51/70/407465170.db2.gz ASTQPXXXVKYQIC-HOTGVXAUSA-N 1 0 311.470 1.861 50 30 DDEARO Cc1nnc(CN(C)[C@@H]2CCN(C[C@@H](C#N)CCC#N)C2)n1C ZINC000229922613 407675732 /nfs/dbraw/zinc/67/57/32/407675732.db2.gz ZJYTYMZGTDMTEY-HUUCEWRRSA-N 1 0 315.425 1.073 50 30 DDEARO C[C@@H](C1CCN(Cc2cc(C#N)ccn2)CC1)[NH+]1CCOCC1 ZINC000299771428 410615022 /nfs/dbraw/zinc/61/50/22/410615022.db2.gz WVOOHOGPHYREGG-HNNXBMFYSA-N 1 0 314.433 1.886 50 30 DDEARO C=CCNC(=[NH2+])NC[C@H](c1ccccc1OC)N1CCCC1 ZINC000075126452 277855695 /nfs/dbraw/zinc/85/56/95/277855695.db2.gz SDHQPTHLVCRFIC-OAHLLOKOSA-N 1 0 302.422 1.922 50 30 DDEARO Cc1cnc(CN(C)[C@@H]2CC[N@H+](CCn3cc(C#N)cn3)C2)o1 ZINC000084258911 483992720 /nfs/dbraw/zinc/99/27/20/483992720.db2.gz HVAWYERCIYUHEH-OAHLLOKOSA-N 1 0 314.393 1.258 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1cccc(OC)c1 ZINC000036100211 518307585 /nfs/dbraw/zinc/30/75/85/518307585.db2.gz NQTKAKRUAJGJTF-QGZVFWFLSA-N 1 0 321.417 1.544 50 30 DDEARO C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(C)=O ZINC000069738109 518591655 /nfs/dbraw/zinc/59/16/55/518591655.db2.gz PRIFQNVNHBYBSV-SJORKVTESA-N 1 0 321.465 1.886 50 30 DDEARO C[N@H+](CCn1cnc2c1ncnc2N)Cc1ccc(C#N)cc1 ZINC000585133183 771965353 /nfs/dbraw/zinc/96/53/53/771965353.db2.gz ZNZKPUAANXMJJD-UHFFFAOYSA-N 1 0 307.361 1.412 50 30 DDEARO C[NH+](C)CC1(O)CCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000952885091 775603089 /nfs/dbraw/zinc/60/30/89/775603089.db2.gz YARLTYIXWBLVNS-UHFFFAOYSA-N 1 0 302.378 1.479 50 30 DDEARO CCn1cc(C[NH+]2CCC3(CC(=O)N(C)C3)CC2)cc1C#N ZINC000072419849 191156929 /nfs/dbraw/zinc/15/69/29/191156929.db2.gz BVCURUPWOPNQIR-UHFFFAOYSA-N 1 0 300.406 1.824 50 30 DDEARO C[NH+]=C(NCCN1CCOCC1)NCc1cc(Cl)ccc1C ZINC000191730025 354288110 /nfs/dbraw/zinc/28/81/10/354288110.db2.gz CHONIAAHUBVVIP-UHFFFAOYSA-N 1 0 324.856 1.646 50 30 DDEARO Cc1c(C[NH2+][C@@H]2CCCN(c3cccnn3)C2)cc(C#N)n1C ZINC000105905146 194166933 /nfs/dbraw/zinc/16/69/33/194166933.db2.gz HEEHRKKLUIHJCT-OAHLLOKOSA-N 1 0 310.405 1.754 50 30 DDEARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)c1cccc(C#N)c1 ZINC000069382091 406702047 /nfs/dbraw/zinc/70/20/47/406702047.db2.gz PYDGBHJRFLWWLA-MRXNPFEDSA-N 1 0 301.390 1.741 50 30 DDEARO CC[NH+]=C(NCCCNC(=O)c1cccc(O)c1)N1CCCC1 ZINC000072271880 406877340 /nfs/dbraw/zinc/87/73/40/406877340.db2.gz FNMXHXUITJFRPO-UHFFFAOYSA-N 1 0 318.421 1.573 50 30 DDEARO C=CCNC(=O)c1sc2ncnc(NCC[NH+](C)C)c2c1C ZINC000014992472 406878543 /nfs/dbraw/zinc/87/85/43/406878543.db2.gz LQVHNWWOXCKORR-UHFFFAOYSA-N 1 0 319.434 1.889 50 30 DDEARO N#Cc1ccc(C[NH+]2CCC3(CC2)NC(=O)[C@@H]2CCCCN23)cc1 ZINC000096429885 407264967 /nfs/dbraw/zinc/26/49/67/407264967.db2.gz AOHSPMSSYDKYKC-KRWDZBQOSA-N 1 0 324.428 1.835 50 30 DDEARO CC(C)C[N@@H+]1CCO[C@@H](CCNC(=O)c2ccc(C#N)nc2)C1 ZINC000067447335 407274043 /nfs/dbraw/zinc/27/40/43/407274043.db2.gz GWUBFCRURWCVCL-INIZCTEOSA-N 1 0 316.405 1.430 50 30 DDEARO C=CC[N@@H+](C)C[C@]1(O)CCCN(CCc2ccccc2)C1=O ZINC000067756930 407282991 /nfs/dbraw/zinc/28/29/91/407282991.db2.gz YVIDNXZVGGYSIQ-GOSISDBHSA-N 1 0 302.418 1.700 50 30 DDEARO Cc1cc(C[N@@H+]2CC[C@H](CNC(=O)c3ccc(C#N)cc3)C2)[nH]n1 ZINC000067804654 407285676 /nfs/dbraw/zinc/28/56/76/407285676.db2.gz HWQGIFYBADWNRD-OAHLLOKOSA-N 1 0 323.400 1.842 50 30 DDEARO N#Cc1ccc(S(=O)(=O)NCCC[NH3+])cc1C(F)(F)F ZINC000097229293 407288659 /nfs/dbraw/zinc/28/86/59/407288659.db2.gz URMQVKXQBXWSPJ-UHFFFAOYSA-N 1 0 307.297 1.204 50 30 DDEARO COC(CN1CCN([C@@H](C)c2cccc(C#N)c2)CC1)OC ZINC000225452520 407586897 /nfs/dbraw/zinc/58/68/97/407586897.db2.gz PDUHNYXIVIMXMV-AWEZNQCLSA-N 1 0 303.406 1.856 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@H]2CCC[C@H]2C(=O)NC)CC1 ZINC000334011058 410622333 /nfs/dbraw/zinc/62/23/33/410622333.db2.gz PMBNMBNNQGQDGJ-CABCVRRESA-N 1 0 322.453 1.241 50 30 DDEARO C=CCNC(=O)[C@@H](C)[NH+]1CCC(C(=O)NCc2ccco2)CC1 ZINC000058369229 518911952 /nfs/dbraw/zinc/91/19/52/518911952.db2.gz JMTMYMDGUHLMEO-CYBMUJFWSA-N 1 0 319.405 1.299 50 30 DDEARO C[NH+]=C(N[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1)N(C)C ZINC000095964375 696603556 /nfs/dbraw/zinc/60/35/56/696603556.db2.gz RPXMYYPMRZLDLM-GFCCVEGCSA-N 1 0 306.410 1.420 50 30 DDEARO C[NH2+]C[C@@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1 ZINC000070430866 190891081 /nfs/dbraw/zinc/89/10/81/190891081.db2.gz XJUSQDFXEBAWBZ-AWEZNQCLSA-N 1 0 307.419 1.487 50 30 DDEARO O=C(Nc1n[nH]c(SCCO)n1)C1CC[NH+](C2CC2)CC1 ZINC000330032805 223065660 /nfs/dbraw/zinc/06/56/60/223065660.db2.gz RXQCPXHTCKHRQR-UHFFFAOYSA-N 1 0 311.411 1.352 50 30 DDEARO CCC#CC[N@@H+]1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1cscn1 ZINC000091915016 193126182 /nfs/dbraw/zinc/12/61/82/193126182.db2.gz NCBQROUSLKKVQW-DZGCQCFKSA-N 1 0 303.431 1.979 50 30 DDEARO C[C@@H](Sc1nnnn1CC[NH+](C)C)c1cccc(C#N)c1 ZINC000225500141 257103149 /nfs/dbraw/zinc/10/31/49/257103149.db2.gz UUDBJJRQACBERL-LLVKDONJSA-N 1 0 302.407 1.960 50 30 DDEARO CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CC[N@@H+]1CCOC ZINC000069741084 406765109 /nfs/dbraw/zinc/76/51/09/406765109.db2.gz DEVLEKCNDPKTRS-CQSZACIVSA-N 1 0 303.410 1.512 50 30 DDEARO N=C(NOC(=O)COc1ccccc1Cl)c1cccnc1 ZINC000004264179 406722581 /nfs/dbraw/zinc/72/25/81/406722581.db2.gz MHXAUMGFLXVDMB-UHFFFAOYSA-N 1 0 305.721 1.978 50 30 DDEARO N#CCc1ccc(OCC(=O)N2CC[N@@H+]3CCCC[C@H]3C2)cc1 ZINC000071839691 406851943 /nfs/dbraw/zinc/85/19/43/406851943.db2.gz NUCAJDOQNFWCSA-INIZCTEOSA-N 1 0 313.401 1.828 50 30 DDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccc2c(c1)nnn2C ZINC000096482977 407270872 /nfs/dbraw/zinc/27/08/72/407270872.db2.gz JJMOCCYAMREGIQ-ZDUSSCGKSA-N 1 0 314.389 1.859 50 30 DDEARO C[C@@H]([NH+]=C(NCC(=O)N(C)C)N1CCC2(CCC2)C1)C1CC1 ZINC000097139581 407282432 /nfs/dbraw/zinc/28/24/32/407282432.db2.gz JXAYBZQTAHUSJT-CYBMUJFWSA-N 1 0 306.454 1.695 50 30 DDEARO COCC(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067805735 407284999 /nfs/dbraw/zinc/28/49/99/407284999.db2.gz ITEYYFXLSMZRGP-AWEZNQCLSA-N 1 0 301.390 1.533 50 30 DDEARO OCC#Cc1csc(C[NH+]2CCC(c3nnc[nH]3)CC2)c1 ZINC000097243969 407289296 /nfs/dbraw/zinc/28/92/96/407289296.db2.gz YJJMHTJYSSOMFR-UHFFFAOYSA-N 1 0 302.403 1.590 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H](C)[C@@H]1C[NH3+] ZINC000227926104 407638259 /nfs/dbraw/zinc/63/82/59/407638259.db2.gz PFWKXLGHZLKOSK-FZMZJTMJSA-N 1 0 307.419 1.615 50 30 DDEARO N#Cc1cccc(CS(=O)(=O)N2CCC[N@@H+]3CCC[C@H]3C2)c1 ZINC000242038549 222211783 /nfs/dbraw/zinc/21/17/83/222211783.db2.gz VLZNGOYAFQZIQJ-INIZCTEOSA-N 1 0 319.430 1.558 50 30 DDEARO C=CCNc1ccccc1C(=O)NCC[N@H+]1CCCC[C@@H]1CO ZINC000055211491 518961220 /nfs/dbraw/zinc/96/12/20/518961220.db2.gz JQNGKJFIAJHVBD-OAHLLOKOSA-N 1 0 317.433 1.861 50 30 DDEARO C=CCOc1ccc(C[NH2+]CCN2CCOCC2)cc1OC ZINC000019872094 519033797 /nfs/dbraw/zinc/03/37/97/519033797.db2.gz FRUSEMYHXCQRAD-UHFFFAOYSA-N 1 0 306.406 1.682 50 30 DDEARO CC[C@@H](CNC(NCc1noc(C)n1)=[NH+]C)Oc1ccccc1 ZINC000088828677 522528544 /nfs/dbraw/zinc/52/85/44/522528544.db2.gz NMSZUEIAFLQGTO-ZDUSSCGKSA-N 1 0 317.393 1.901 50 30 DDEARO C[N@H+](CCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1 ZINC000000554861 522861122 /nfs/dbraw/zinc/86/11/22/522861122.db2.gz QUSCROKAHJQYJC-UDWIEESQSA-N 1 0 312.373 1.752 50 30 DDEARO Cc1nc[nH]c1C[N@@H+]1CC[C@H](CNC(=O)c2ccccc2C#N)C1 ZINC000067895162 696365003 /nfs/dbraw/zinc/36/50/03/696365003.db2.gz DPKGGDHOWCOJGJ-CQSZACIVSA-N 1 0 323.400 1.842 50 30 DDEARO CCCNC(=O)CNC(NCc1ccccc1C)=[NH+]C1CC1 ZINC000095397520 696603121 /nfs/dbraw/zinc/60/31/21/696603121.db2.gz KQXJGNFTEKIYLV-UHFFFAOYSA-N 1 0 302.422 1.719 50 30 DDEARO CN(CC[N@H+](C)C1CC1)C(=O)/C=C/CNC(=O)OC(C)(C)C ZINC000328597820 736880934 /nfs/dbraw/zinc/88/09/34/736880934.db2.gz IWJDFVVEWKLJTG-VOTSOKGWSA-N 1 0 311.426 1.824 50 30 DDEARO O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(OC(F)F)cc1 ZINC000003361253 181011628 /nfs/dbraw/zinc/01/16/28/181011628.db2.gz FLMKZZUOMSGMRS-UHFFFAOYSA-O 1 0 312.340 1.373 50 30 DDEARO CC[NH+](CC)CCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N ZINC000005009542 181190101 /nfs/dbraw/zinc/19/01/01/181190101.db2.gz GYDUKXTXYHTPHD-UHFFFAOYSA-N 1 0 313.405 1.417 50 30 DDEARO CC[N+]1(CC)CCOC(=O)[C@@]1(O)/C=C/c1ccccc1C#N ZINC000001814070 406677160 /nfs/dbraw/zinc/67/71/60/406677160.db2.gz VNJDMDBJKNTXSG-FVNWOWOISA-N 1 0 301.366 1.673 50 30 DDEARO C=CCNC(=O)CN1CCC(C[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000069452169 406715650 /nfs/dbraw/zinc/71/56/50/406715650.db2.gz UZAALNBSCLJQHT-HUUCEWRRSA-N 1 0 309.454 1.110 50 30 DDEARO Cc1c(NC[C@H](C)N2CC[NH+](C)CC2)cc(C#N)cc1[N+](=O)[O-] ZINC000071899586 406864046 /nfs/dbraw/zinc/86/40/46/406864046.db2.gz ZEOGORTWMSJDLC-LBPRGKRZSA-N 1 0 317.393 1.823 50 30 DDEARO C[C@@H](CNC(=O)/C=C/c1cccc(C#N)c1)N1CC[NH+](C)CC1 ZINC000071907650 406865588 /nfs/dbraw/zinc/86/55/88/406865588.db2.gz YFTORWUWSNWKNP-LFAOLKIESA-N 1 0 312.417 1.324 50 30 DDEARO CCCNC(NCCCS(=O)(=O)c1ccccc1)=[NH+]CC ZINC000073483828 406890396 /nfs/dbraw/zinc/89/03/96/406890396.db2.gz YFNRCHNAGOOTCR-UHFFFAOYSA-N 1 0 311.451 1.816 50 30 DDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000051404221 407139666 /nfs/dbraw/zinc/13/96/66/407139666.db2.gz XOPMWJUOSCYIPO-NJAFHUGGSA-N 1 0 316.401 1.941 50 30 DDEARO CC(C)[C@H]([NH2+]Cc1cc(C#N)ccc1F)C(=O)N1CCOCC1 ZINC000095985481 407221431 /nfs/dbraw/zinc/22/14/31/407221431.db2.gz PLZKQOMVMDRTHR-INIZCTEOSA-N 1 0 319.380 1.670 50 30 DDEARO CNS(=O)(=O)c1cccc(C[NH2+]Cc2cccc(C#N)c2)c1 ZINC000066988833 407265314 /nfs/dbraw/zinc/26/53/14/407265314.db2.gz BKBLGVWVWFJHIK-UHFFFAOYSA-N 1 0 315.398 1.756 50 30 DDEARO CC[NH+]=C(NCCc1csc(C)n1)NCc1noc(C)n1 ZINC000096446961 407267382 /nfs/dbraw/zinc/26/73/82/407267382.db2.gz YAHFWUWRSUDVIW-UHFFFAOYSA-N 1 0 308.411 1.441 50 30 DDEARO C=CC[N@@H+](C)C[C@]1(O)CCCN(Cc2cccc(C)c2)C1=O ZINC000067966398 407291764 /nfs/dbraw/zinc/29/17/64/407291764.db2.gz VJYNHUVHJJBVDR-GOSISDBHSA-N 1 0 302.418 1.966 50 30 DDEARO C[NH+](C)Cc1ccc(N2CCN(c3cnc(C#N)cn3)CC2)nc1 ZINC000124029408 407346473 /nfs/dbraw/zinc/34/64/73/407346473.db2.gz HJVIXWSFCFBEBA-UHFFFAOYSA-N 1 0 323.404 1.131 50 30 DDEARO C[C@H](CNC(=O)/C=C\c1cccc(C#N)c1)N1CC[NH+](C)CC1 ZINC000104145937 407347893 /nfs/dbraw/zinc/34/78/93/407347893.db2.gz YFTORWUWSNWKNP-IDTUSYRASA-N 1 0 312.417 1.324 50 30 DDEARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1Nc1nc2c(cc1C#N)CCCC2 ZINC000218547798 407521393 /nfs/dbraw/zinc/52/13/93/407521393.db2.gz DMMALIIXSCHPJD-XLNGHYISSA-N 1 0 312.417 1.961 50 30 DDEARO C=CCCO[C@H](C)C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C ZINC000225617334 407596878 /nfs/dbraw/zinc/59/68/78/407596878.db2.gz BJFMAONMBNSGNB-LSDHHAIUSA-N 1 0 310.438 1.679 50 30 DDEARO CC[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000229310759 407657968 /nfs/dbraw/zinc/65/79/68/407657968.db2.gz RAXSDFZYZAPKJG-YGRLFVJLSA-N 1 0 311.382 1.316 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCC[C@H]([C@H](C)[NH3+])C2)c1C#N ZINC000272568652 407988802 /nfs/dbraw/zinc/98/88/02/407988802.db2.gz KVEYPKMAZCWTQP-STQMWFEESA-N 1 0 307.419 1.615 50 30 DDEARO CC[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000246970451 408375264 /nfs/dbraw/zinc/37/52/64/408375264.db2.gz LVQAQTGYYNSELA-GJZGRUSLSA-N 1 0 319.430 1.806 50 30 DDEARO N#Cc1c[nH]c(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c1 ZINC000426677502 228593785 /nfs/dbraw/zinc/59/37/85/228593785.db2.gz OKERAALDPQMVRP-UHFFFAOYSA-N 1 0 302.378 1.260 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCCC[C@@H]1[C@H](C)[NH3+] ZINC000261597216 280316933 /nfs/dbraw/zinc/31/69/33/280316933.db2.gz MRRAPVYKQBAYBV-GXTWGEPZSA-N 1 0 307.419 1.757 50 30 DDEARO C=CCc1cc(CN2CC[C@H]([NH+](C)C)[C@@H](O)C2)ccc1OC ZINC000670457993 484842722 /nfs/dbraw/zinc/84/27/22/484842722.db2.gz IWYQTAZWYAJKPL-IRXDYDNUSA-N 1 0 304.434 1.921 50 30 DDEARO CN(CCC[N@H+](C)CCCNC(=O)/C=N/O)Cc1ccccc1 ZINC000033940523 522752650 /nfs/dbraw/zinc/75/26/50/522752650.db2.gz VAIQALKWINMUNB-XMHGGMMESA-N 1 0 320.437 1.407 50 30 DDEARO N#CCCNC(=O)CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000021982668 526460762 /nfs/dbraw/zinc/46/07/62/526460762.db2.gz IVLFEOYGCZFRKT-UHFFFAOYSA-N 1 0 300.406 1.270 50 30 DDEARO C[NH+]=C(NCc1ccco1)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000084136323 696555822 /nfs/dbraw/zinc/55/58/22/696555822.db2.gz KESKRVXVTPWVTC-HNNXBMFYSA-N 1 0 306.410 1.152 50 30 DDEARO CCC#CC[NH+]1CCC(CNC(=O)CCn2cccn2)CC1 ZINC000952973649 721530168 /nfs/dbraw/zinc/53/01/68/721530168.db2.gz OSUSRLNBCGIOIC-UHFFFAOYSA-N 1 0 302.422 1.515 50 30 DDEARO C#CCNC(=O)N[C@@H]1CC[N@@H+](Cc2cnc(C)s2)C[C@H]1C ZINC000095400328 185354013 /nfs/dbraw/zinc/35/40/13/185354013.db2.gz SBTYNMPAIXVGOK-BXUZGUMPSA-N 1 0 306.435 1.594 50 30 DDEARO CC[NH+]=C(NCCCc1nnc2n1CCCCC2)NCC1CC1 ZINC000080514219 353612294 /nfs/dbraw/zinc/61/22/94/353612294.db2.gz HDTUZWQJXCEZLF-UHFFFAOYSA-N 1 0 318.469 1.902 50 30 DDEARO C=CCN1C[C@@H](C(=O)NCC2([NH+](C)C)CCCCC2)CC1=O ZINC000584884491 354788351 /nfs/dbraw/zinc/78/83/51/354788351.db2.gz XRENOUJQLGJLNY-AWEZNQCLSA-N 1 0 307.438 1.402 50 30 DDEARO COCC[N@H+](C)C[C@@H]1CN(Cc2cccc(C#N)c2)C[C@@H]1CO ZINC000092004114 193139347 /nfs/dbraw/zinc/13/93/47/193139347.db2.gz IFLKZPVVNIPEGA-QZTJIDSGSA-N 1 0 317.433 1.177 50 30 DDEARO COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N+]23CCN(CC2)CC3)c1C ZINC000012546242 181774856 /nfs/dbraw/zinc/77/48/56/181774856.db2.gz ZVWOZLYROYRCKN-ZDUSSCGKSA-O 1 0 320.413 1.135 50 30 DDEARO CC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000019790592 182149051 /nfs/dbraw/zinc/14/90/51/182149051.db2.gz ZQANQZLXKMYHOU-UHFFFAOYSA-N 1 0 318.446 1.684 50 30 DDEARO N=C(NOC(=O)COc1ccc(Cl)cc1)c1cccnc1 ZINC000004170183 406722750 /nfs/dbraw/zinc/72/27/50/406722750.db2.gz PVXHITPRISSVQK-UHFFFAOYSA-N 1 0 305.721 1.978 50 30 DDEARO Cc1cnn(CC[NH2+]C[C@H](O)COc2ccc(C#N)cc2)c1 ZINC000069976240 406798639 /nfs/dbraw/zinc/79/86/39/406798639.db2.gz ADRXWARQVQDJNZ-HNNXBMFYSA-N 1 0 300.362 1.093 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)NC[C@H](C)Cn2cccn2)CC1 ZINC000071879759 406859677 /nfs/dbraw/zinc/85/96/77/406859677.db2.gz WWDUYAHBSVWHOE-HNNXBMFYSA-N 1 0 319.453 1.859 50 30 DDEARO C#CC[NH+]1CCC(C(=O)NCC[S@](=O)c2ccccc2)CC1 ZINC000071893213 406862880 /nfs/dbraw/zinc/86/28/80/406862880.db2.gz JJYNHIQDTKLGBJ-JOCHJYFZSA-N 1 0 318.442 1.256 50 30 DDEARO C=CCNC(NCCNC(=O)c1ccccc1Cl)=[NH+]CC ZINC000072271917 406877111 /nfs/dbraw/zinc/87/71/11/406877111.db2.gz DJJZTOAPFJJXHT-UHFFFAOYSA-N 1 0 308.813 1.811 50 30 DDEARO C=CCNC(NCc1ccc(OC)c(OC)c1)=[NH+]CCCO ZINC000073426965 406890880 /nfs/dbraw/zinc/89/08/80/406890880.db2.gz WNQKYHYQZKZHDA-UHFFFAOYSA-N 1 0 307.394 1.307 50 30 DDEARO C[C@@H]1C[C@H](N(C)CC(=O)N(CCC#N)CCC#N)CC[N@@H+]1C ZINC000076040362 406950585 /nfs/dbraw/zinc/95/05/85/406950585.db2.gz QZENHWNAURTVAA-HUUCEWRRSA-N 1 0 305.426 1.057 50 30 DDEARO C=CCN(Cc1cccs1)C(=O)[C@H](C)[N@@H+]1CC[C@H](C(N)=O)C1 ZINC000052961455 407160725 /nfs/dbraw/zinc/16/07/25/407160725.db2.gz DDMXHNAINQVLEY-STQMWFEESA-N 1 0 321.446 1.458 50 30 DDEARO CN(CCC[NH+]1CCN(C)CC1)Cc1cc(F)ccc1C#N ZINC000095995367 407222126 /nfs/dbraw/zinc/22/21/26/407222126.db2.gz VYYGJWPAEDZAPC-UHFFFAOYSA-N 1 0 304.413 1.767 50 30 DDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccc2c(c1)nnn2C ZINC000096482976 407270483 /nfs/dbraw/zinc/27/04/83/407270483.db2.gz JJMOCCYAMREGIQ-CYBMUJFWSA-N 1 0 314.389 1.859 50 30 DDEARO C[C@@H](Cn1cncn1)[NH2+]C1CCN(c2ncccc2C#N)CC1 ZINC000067921082 407290419 /nfs/dbraw/zinc/29/04/19/407290419.db2.gz FCJRTDSDXISGMH-ZDUSSCGKSA-N 1 0 311.393 1.192 50 30 DDEARO N#Cc1ccc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)cc1 ZINC000106834651 407362078 /nfs/dbraw/zinc/36/20/78/407362078.db2.gz AAVMQCOHSVEYRY-GJZGRUSLSA-N 1 0 300.362 1.543 50 30 DDEARO CCN1CC[NH+](C[C@H](C)CNc2nc(C)ccc2C#N)CC1 ZINC000170604152 407451870 /nfs/dbraw/zinc/45/18/70/407451870.db2.gz XIMJRMNGYBWOSE-CQSZACIVSA-N 1 0 301.438 1.947 50 30 DDEARO N#Cc1ccccc1C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000299797334 410634964 /nfs/dbraw/zinc/63/49/64/410634964.db2.gz NMCYWIUMEKLRGS-MRXNPFEDSA-N 1 0 313.401 1.931 50 30 DDEARO C[C@@H]1CSCC[N@@H+]1C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000408512956 418806319 /nfs/dbraw/zinc/80/63/19/418806319.db2.gz XGYQKHSKOHKQKF-UKRRQHHQSA-N 1 0 306.431 1.930 50 30 DDEARO CC[NH+](CC)C[C@H](O)CNC1=CC(=O)c2ccccc2C1=O ZINC000101415459 273638673 /nfs/dbraw/zinc/63/86/73/273638673.db2.gz MNHOCGZPHZVFFA-GFCCVEGCSA-N 1 0 302.374 1.242 50 30 DDEARO Cc1cccc(C)c1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1C ZINC000004961987 281209120 /nfs/dbraw/zinc/20/91/20/281209120.db2.gz UKLKMYRQKOWEEN-KRWDZBQOSA-O 1 0 310.377 1.743 50 30 DDEARO CN(C)c1ccnc(NC(=O)N2CCC[C@@H]2C[NH+]2CCCC2)n1 ZINC000328587821 484419233 /nfs/dbraw/zinc/41/92/33/484419233.db2.gz JDSWSHWLKPTIKB-CYBMUJFWSA-N 1 0 318.425 1.648 50 30 DDEARO N#Cc1nccnc1N1CCCO[C@@H](C[NH+]2CCCCC2)C1 ZINC000670471900 484849432 /nfs/dbraw/zinc/84/94/32/484849432.db2.gz WPAZEVKAMQBSHK-AWEZNQCLSA-N 1 0 301.394 1.429 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1OC)C(C)C ZINC000036103690 518305736 /nfs/dbraw/zinc/30/57/36/518305736.db2.gz CGBVRHBMQOVJIV-INIZCTEOSA-N 1 0 321.417 1.925 50 30 DDEARO C=CCOc1c(Cl)cc(CNCC[NH2+]CCO)cc1OC ZINC000022076683 519003664 /nfs/dbraw/zinc/00/36/64/519003664.db2.gz LIUZWOPWJXDFQJ-UHFFFAOYSA-N 1 0 314.813 1.585 50 30 DDEARO CCCN(CC#Cc1ccccc1)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000055369092 521524743 /nfs/dbraw/zinc/52/47/43/521524743.db2.gz QICVJOUAEUWHDN-QGZVFWFLSA-N 1 0 300.402 1.655 50 30 DDEARO CCC#CCN1CCOC2(CC[NH+](Cc3c[nH]c(C)n3)CC2)C1 ZINC000822523019 758216355 /nfs/dbraw/zinc/21/63/55/758216355.db2.gz HHCJFQSWEACSTR-UHFFFAOYSA-N 1 0 316.449 1.798 50 30 DDEARO C=CCN1CC[C@@H]([C@H]([NH2+]CCOC)c2ccc(C#N)cc2)C1=O ZINC000096663706 185385380 /nfs/dbraw/zinc/38/53/80/185385380.db2.gz YTNTYDOFYJACOF-DLBZAZTESA-N 1 0 313.401 1.870 50 30 DDEARO N#Cc1cccc(CS(=O)(=O)N2CCN(C3CCC3)CC2)c1 ZINC000329304882 539302896 /nfs/dbraw/zinc/30/28/96/539302896.db2.gz YBCSEJRPIWWDLK-UHFFFAOYSA-N 1 0 319.430 1.558 50 30 DDEARO CCOc1ccc(CCNC(=[NH2+])N[C@@H](C)COC)cc1OCC ZINC000072272400 191095823 /nfs/dbraw/zinc/09/58/23/191095823.db2.gz KKQGYZZVWNENCV-ZDUSSCGKSA-N 1 0 323.437 1.966 50 30 DDEARO CC[C@H]1CN(Cc2ccc(F)cc2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000072279820 191100859 /nfs/dbraw/zinc/10/08/59/191100859.db2.gz WEWPCIMYFUJOKN-DYVFJYSZSA-N 1 0 305.397 1.974 50 30 DDEARO CCC[NH+]=C(NC[C@H]1CCN(CC(F)(F)F)C1)NC1CC1 ZINC000073502479 353255304 /nfs/dbraw/zinc/25/53/04/353255304.db2.gz ABSPNAKRMCIMBP-LLVKDONJSA-N 1 0 306.376 1.978 50 30 DDEARO CN(C)C(=O)CNC(N[C@@H]1CCCSC1)=[NH+]C1CCCC1 ZINC000195563350 354297700 /nfs/dbraw/zinc/29/77/00/354297700.db2.gz VWKQMEYCZHFEDW-CYBMUJFWSA-N 1 0 312.483 1.448 50 30 DDEARO C[NH+](C)[C@H]1CCN(C(=O)c2ccccc2C#N)C[C@H]1CCCO ZINC000091643775 193083678 /nfs/dbraw/zinc/08/36/78/193083678.db2.gz SEQBNYYZNNVIJD-WBVHZDCISA-N 1 0 315.417 1.723 50 30 DDEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(c3ccccn3)CC2)n1 ZINC000016283480 406882080 /nfs/dbraw/zinc/88/20/80/406882080.db2.gz MJTPQWYNPPNOAU-UHFFFAOYSA-N 1 0 311.393 1.257 50 30 DDEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc4c(c3)OCO4)c2C1 ZINC000018241831 406884843 /nfs/dbraw/zinc/88/48/43/406884843.db2.gz VNIHDGXJVJJCJH-UHFFFAOYSA-N 1 0 308.341 1.919 50 30 DDEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CCCO1 ZINC000047010566 407068193 /nfs/dbraw/zinc/06/81/93/407068193.db2.gz NPURDODEUQYRBP-INIZCTEOSA-N 1 0 301.390 1.627 50 30 DDEARO C=C(Br)C[NH2+][C@@H](C(=O)N1CCOCC1)C(C)C ZINC000095985492 407220889 /nfs/dbraw/zinc/22/08/89/407220889.db2.gz PJLBLJHNYRALSI-LLVKDONJSA-N 1 0 305.216 1.368 50 30 DDEARO CC[NH+](CC)CC[C@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000225535682 407594602 /nfs/dbraw/zinc/59/46/02/407594602.db2.gz ADLJGIMGQPRCDZ-CYBMUJFWSA-N 1 0 306.366 1.971 50 30 DDEARO C#CCNC(=O)N[C@H]1CC[N@@H+](Cc2cnc(C)s2)C[C@@H]1C ZINC000108084901 418499004 /nfs/dbraw/zinc/49/90/04/418499004.db2.gz SBTYNMPAIXVGOK-FZMZJTMJSA-N 1 0 306.435 1.594 50 30 DDEARO CC(C)(C)OC(=O)N1CCN2C(NCC(F)F)=[NH+]C[C@@H]2C1 ZINC000097014103 277188748 /nfs/dbraw/zinc/18/87/48/277188748.db2.gz JWZZXARQLIGSLI-SECBINFHSA-N 1 0 304.341 1.132 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C[NH3+] ZINC000227926353 301077437 /nfs/dbraw/zinc/07/74/37/301077437.db2.gz WKDBHAPRKPEZFG-KGLIPLIRSA-N 1 0 307.419 1.663 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1cccc(C)c1 ZINC000036100538 518299762 /nfs/dbraw/zinc/29/97/62/518299762.db2.gz OVZCILYIUORAFN-SFHVURJKSA-N 1 0 305.418 1.844 50 30 DDEARO C=CCN1C[C@H](C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)CC1=O ZINC000820474879 758104441 /nfs/dbraw/zinc/10/44/41/758104441.db2.gz UCDURTOHSGPNMR-GFCCVEGCSA-N 1 0 307.438 1.446 50 30 DDEARO C=CCN1C[C@H](C(=O)N(C)CC[NH+]2CCCCCC2)CC1=O ZINC000952961096 775661284 /nfs/dbraw/zinc/66/12/84/775661284.db2.gz JQICOGMAGSMTJE-OAHLLOKOSA-N 1 0 307.438 1.355 50 30 DDEARO C[NH+]=C(NCC(F)F)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000097021532 185398635 /nfs/dbraw/zinc/39/86/35/185398635.db2.gz BDEQIHGXIROTPL-SNVBAGLBSA-N 1 0 320.384 1.768 50 30 DDEARO CCOCC[N@@H+]1CCN(c2nc(C)cc(C#N)n2)C[C@H]1CC ZINC000281209978 216154655 /nfs/dbraw/zinc/15/46/55/216154655.db2.gz QEJAKYGBWAVWIY-OAHLLOKOSA-N 1 0 303.410 1.594 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C(C)C)C2CC2)CC1 ZINC000091539077 193070255 /nfs/dbraw/zinc/07/02/55/193070255.db2.gz VGSNDGPKRFIOHK-MRXNPFEDSA-N 1 0 306.454 1.552 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCCC[C@H]1[C@H](C)[NH3+] ZINC000261597218 203078333 /nfs/dbraw/zinc/07/83/33/203078333.db2.gz MRRAPVYKQBAYBV-JSGCOSHPSA-N 1 0 307.419 1.757 50 30 DDEARO Cc1nnc(NCCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C ZINC000024056087 182374080 /nfs/dbraw/zinc/37/40/80/182374080.db2.gz QGFPZTNVEGLTBI-VXGBXAGGSA-N 1 0 303.410 1.876 50 30 DDEARO C#CC[N@@H+](CCCNS(C)(=O)=O)[C@H]1CCc2ccccc21 ZINC000058265275 184095674 /nfs/dbraw/zinc/09/56/74/184095674.db2.gz IOZRKYLHBWCLAW-INIZCTEOSA-N 1 0 306.431 1.548 50 30 DDEARO N#Cc1cccc(C[NH2+]C[C@H]([C@H]2CCOC2)N2CCOCC2)c1 ZINC000030665530 406933317 /nfs/dbraw/zinc/93/33/17/406933317.db2.gz VRMXLNCYXYJLAZ-ZWKOTPCHSA-N 1 0 315.417 1.385 50 30 DDEARO N#Cc1cccc(/C=C\C(=O)NCCCC[NH+]2CCOCC2)c1 ZINC000096179400 407243598 /nfs/dbraw/zinc/24/35/98/407243598.db2.gz FZKDLEBUCMYLRN-SREVYHEPSA-N 1 0 313.401 1.800 50 30 DDEARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000127047304 407426529 /nfs/dbraw/zinc/42/65/29/407426529.db2.gz XUNYZNFOZNTBJM-LLVKDONJSA-N 1 0 313.810 1.584 50 30 DDEARO Cn1cc(C#N)cc1C(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000152182172 407580430 /nfs/dbraw/zinc/58/04/30/407580430.db2.gz LBVCQIAYOCFPKL-UHFFFAOYSA-N 1 0 300.406 1.987 50 30 DDEARO N#Cc1cccc(N2CC[N@H+](Cc3ccccc3)C[C@H](O)C2)n1 ZINC000225328561 407580608 /nfs/dbraw/zinc/58/06/08/407580608.db2.gz GJKXFARVQSSNIW-KRWDZBQOSA-N 1 0 308.385 1.636 50 30 DDEARO C=CCn1c(SCCc2ncc[nH]2)nnc1C1CC[NH2+]CC1 ZINC000426470560 419479402 /nfs/dbraw/zinc/47/94/02/419479402.db2.gz IHEONALORIJCGP-UHFFFAOYSA-N 1 0 318.450 1.989 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCCC(=O)NC1CCCC1 ZINC000426361172 419447228 /nfs/dbraw/zinc/44/72/28/419447228.db2.gz LUXZTLQZPREHFI-UHFFFAOYSA-N 1 0 309.439 1.464 50 30 DDEARO C=CCn1c(SCc2nonc2C)nnc1C1CC[NH2+]CC1 ZINC000426388378 419453325 /nfs/dbraw/zinc/45/33/25/419453325.db2.gz ICMVSAXULAMUHJ-UHFFFAOYSA-N 1 0 320.422 1.915 50 30 DDEARO C#CC[N@@H+](CCC(=O)N(CC#N)CC#N)[C@H]1CCc2ccccc21 ZINC000058330242 275381208 /nfs/dbraw/zinc/38/12/08/275381208.db2.gz KDJQFFZKUGJZTP-SFHVURJKSA-N 1 0 320.396 1.875 50 30 DDEARO C[NH+]=C(NCc1ncnn1C)N(C)CCOc1ccccc1C ZINC000086665318 696566631 /nfs/dbraw/zinc/56/66/31/696566631.db2.gz WPAQDLNJJDRRFK-UHFFFAOYSA-N 1 0 316.409 1.210 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2c(C)ncnc2C)C1 ZINC000822523036 758215801 /nfs/dbraw/zinc/21/58/01/758215801.db2.gz MGCIQTTXGNVDGB-MRXNPFEDSA-N 1 0 314.433 1.949 50 30 DDEARO C[NH+](C)C[C@H](O)Cn1cc(Nc2cccc(F)c2C#N)cn1 ZINC000070013112 190849116 /nfs/dbraw/zinc/84/91/16/190849116.db2.gz OSYCXCXAFQRFBD-LBPRGKRZSA-N 1 0 303.341 1.560 50 30 DDEARO C=CC[NH+]=C(NCCC(=O)NC(C)C)NCc1nc(C)cs1 ZINC000075583537 353369367 /nfs/dbraw/zinc/36/93/67/353369367.db2.gz DPVPLQYDBJORML-UHFFFAOYSA-N 1 0 323.466 1.587 50 30 DDEARO CN(C)C(=O)CNC(=[NH+]C1CCCC1)N1CC[C@@H](C2CC2)C1 ZINC000195563383 201412742 /nfs/dbraw/zinc/41/27/42/201412742.db2.gz MRJJKAWTQSEGPF-CQSZACIVSA-N 1 0 306.454 1.695 50 30 DDEARO CCc1c(C)nc(NC(=[NH2+])Nc2ccc(OC)cc2)[nH]c1=O ZINC000019921539 182164558 /nfs/dbraw/zinc/16/45/58/182164558.db2.gz QYNCFKXHLWTHIO-UHFFFAOYSA-N 1 0 301.350 1.708 50 30 DDEARO N#CCN(CC#N)C(=O)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000060336110 184145864 /nfs/dbraw/zinc/14/58/64/184145864.db2.gz BJLRVUVBUNETSF-OAHLLOKOSA-N 1 0 314.364 1.913 50 30 DDEARO C=CCOc1cccc(C[NH2+]CCSc2nnnn2C)c1 ZINC000002178169 406685505 /nfs/dbraw/zinc/68/55/05/406685505.db2.gz VYQVUXLVZLGHPI-UHFFFAOYSA-N 1 0 305.407 1.657 50 30 DDEARO CN(C)[C@H](CNC(=[NH2+])NCCc1ccccn1)c1ccco1 ZINC000069617343 406742187 /nfs/dbraw/zinc/74/21/87/406742187.db2.gz JDRIRPXYCPHXMK-CQSZACIVSA-N 1 0 301.394 1.424 50 30 DDEARO C[NH+]1CCN(c2ncccc2CNc2ncccc2C#N)CC1 ZINC000071833165 406849555 /nfs/dbraw/zinc/84/95/55/406849555.db2.gz JNQUZGXQXGUHLO-UHFFFAOYSA-N 1 0 308.389 1.712 50 30 DDEARO C[NH+]=C(NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1)NC(C)C ZINC000072283261 406878535 /nfs/dbraw/zinc/87/85/35/406878535.db2.gz SXEJUIDCYRNAQL-KBPBESRZSA-N 1 0 319.453 1.769 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@H]2CCC[N@H+]2C[C@@H]1C ZINC000072285269 406878548 /nfs/dbraw/zinc/87/85/48/406878548.db2.gz SYZZXNCAUVWDPZ-DZGCQCFKSA-N 1 0 319.430 1.724 50 30 DDEARO N#Cc1ccc(F)c(CNC(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)c1 ZINC000096440562 407266987 /nfs/dbraw/zinc/26/69/87/407266987.db2.gz CDIMQUDKYKMEAE-OAHLLOKOSA-N 1 0 316.380 1.981 50 30 DDEARO CC(C)(CCC#N)C[NH+]1CCN(C(=O)N2CCOCC2)CC1 ZINC000096489555 407272692 /nfs/dbraw/zinc/27/26/92/407272692.db2.gz HRAJKLHEZOJPPF-UHFFFAOYSA-N 1 0 308.426 1.386 50 30 DDEARO CCC#CC[N@H+]1CC=C(C2CCN(C(=O)COC)CC2)CC1 ZINC000067691137 407280367 /nfs/dbraw/zinc/28/03/67/407280367.db2.gz FTABWVTVQNLOCJ-UHFFFAOYSA-N 1 0 304.434 1.917 50 30 DDEARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)N[C@](C)(C#N)C2CC2)c1 ZINC000106845569 407362618 /nfs/dbraw/zinc/36/26/18/407362618.db2.gz VGWXKJNADDVJMI-XJKCOSOUSA-N 1 0 303.410 1.539 50 30 DDEARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000127047087 407426607 /nfs/dbraw/zinc/42/66/07/407426607.db2.gz XUNYZNFOZNTBJM-NSHDSACASA-N 1 0 313.810 1.584 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C[NH3+])c(F)c1 ZINC000237996585 407866893 /nfs/dbraw/zinc/86/68/93/407866893.db2.gz CXAFHGLAIUHGMB-YPMHNXCESA-N 1 0 311.382 1.493 50 30 DDEARO C=CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(C#N)cc1 ZINC000127511204 221571541 /nfs/dbraw/zinc/57/15/41/221571541.db2.gz AEOHNCHTMYWSMN-VXGBXAGGSA-N 1 0 300.362 1.609 50 30 DDEARO C=CCn1c(S[C@@H](C)C(=O)OC)nnc1C1CC[NH2+]CC1 ZINC000426578548 419510554 /nfs/dbraw/zinc/51/05/54/419510554.db2.gz GLVMCHOVNIGAIS-JTQLQIEISA-N 1 0 310.423 1.585 50 30 DDEARO CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000084736365 484001640 /nfs/dbraw/zinc/00/16/40/484001640.db2.gz ORZPQVANFSDRSL-HOTGVXAUSA-N 1 0 321.446 1.708 50 30 DDEARO C=CCOc1ccc(C[N@@H+](C)[C@H](C)C(=O)N2CCNC2=O)cc1 ZINC000024993357 519032231 /nfs/dbraw/zinc/03/22/31/519032231.db2.gz XAMNTBCFCCAFDA-CYBMUJFWSA-N 1 0 317.389 1.624 50 30 DDEARO C[NH+]=C(NCc1ccccc1N(C)CCOC)N[C@@H]1C[C@H]1C ZINC000095964948 696603355 /nfs/dbraw/zinc/60/33/55/696603355.db2.gz GGEYDVMQKRVEEQ-UKRRQHHQSA-N 1 0 304.438 1.843 50 30 DDEARO C[NH+](C)CC#CCNC(=O)NC1CCN(c2ccccc2)CC1 ZINC000952878367 775628554 /nfs/dbraw/zinc/62/85/54/775628554.db2.gz CXDSSAFXRUKORK-UHFFFAOYSA-N 1 0 314.433 1.520 50 30 DDEARO Cc1ccc([C@H](CNC(=[NH2+])N2CCCC2)N2CCOCC2)cc1 ZINC000075127453 353349782 /nfs/dbraw/zinc/34/97/82/353349782.db2.gz CYXSUSVUOGLKBU-KRWDZBQOSA-N 1 0 316.449 1.779 50 30 DDEARO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[n+]1ccccc1 ZINC000003318621 181004894 /nfs/dbraw/zinc/00/48/94/181004894.db2.gz XEKXTSRRIUKABS-UHFFFAOYSA-O 1 0 301.329 1.988 50 30 DDEARO CC(=O)Nc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1 ZINC000003870990 181050479 /nfs/dbraw/zinc/05/04/79/181050479.db2.gz VACGBZYEDFQOIU-UHFFFAOYSA-N 1 0 312.329 1.769 50 30 DDEARO Cn1c(NN=Cc2ccc(Cl)cc2)c([N+]#N)c(=O)n(C)c1=O ZINC000004862868 181165265 /nfs/dbraw/zinc/16/52/65/181165265.db2.gz RYXNYBDFWBHCKF-VBQYLHGJSA-N 1 0 318.724 1.267 50 30 DDEARO CCOc1ccc(S(=O)(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000075164707 191436519 /nfs/dbraw/zinc/43/65/19/191436519.db2.gz JPBPKFXTMBRILF-UHFFFAOYSA-N 1 0 322.430 1.463 50 30 DDEARO C[NH+]1CCN(C(C)(C)CNc2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000024203139 182376755 /nfs/dbraw/zinc/37/67/55/182376755.db2.gz NMMBXCQCFGXSQY-UHFFFAOYSA-N 1 0 317.393 1.904 50 30 DDEARO Cc1c(C[NH2+][C@H]2CCCN(c3cccnn3)C2)cc(C#N)n1C ZINC000105905151 194166245 /nfs/dbraw/zinc/16/62/45/194166245.db2.gz HEEHRKKLUIHJCT-HNNXBMFYSA-N 1 0 310.405 1.754 50 30 DDEARO C=CC[N@@H+](CCC(=O)N(C)CC(=O)OC)Cc1cccs1 ZINC000069626158 406745098 /nfs/dbraw/zinc/74/50/98/406745098.db2.gz RWZJIXUNTCFCIT-UHFFFAOYSA-N 1 0 310.419 1.758 50 30 DDEARO N#Cc1ccsc1NC(=O)CC[NH2+][C@@H]1CCc2ncnn2C1 ZINC000069745055 406768510 /nfs/dbraw/zinc/76/85/10/406768510.db2.gz WVGGQVIMWJOZCZ-LLVKDONJSA-N 1 0 316.390 1.144 50 30 DDEARO C[C@H]1CN(C(=O)CC[NH2+]Cc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000071837086 406850285 /nfs/dbraw/zinc/85/02/85/406850285.db2.gz ZBCAXBIOEXAIDX-KBPBESRZSA-N 1 0 301.390 1.674 50 30 DDEARO Cc1ccc(S(=O)(=O)NCC#CC[NH+]2CCCC2)c(C)c1 ZINC000075164701 406926143 /nfs/dbraw/zinc/92/61/43/406926143.db2.gz NBOQXANNDBVTFS-UHFFFAOYSA-N 1 0 306.431 1.681 50 30 DDEARO CCn1nc2c(cc1=O)C[N@@H+](CCOc1cccc(C#N)c1)CC2 ZINC000078618947 407036426 /nfs/dbraw/zinc/03/64/26/407036426.db2.gz QIBUMTLHZSQGQD-UHFFFAOYSA-N 1 0 324.384 1.572 50 30 DDEARO CC(C)(C#N)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@H]1CO ZINC000097082196 407278579 /nfs/dbraw/zinc/27/85/79/407278579.db2.gz APCIHFJEOYJNJZ-INIZCTEOSA-N 1 0 315.417 1.809 50 30 DDEARO CC(C)(C#N)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@@H]1CO ZINC000097082195 407278955 /nfs/dbraw/zinc/27/89/55/407278955.db2.gz APCIHFJEOYJNJZ-MRXNPFEDSA-N 1 0 315.417 1.809 50 30 DDEARO CCNC(NCc1ccccc1S(=O)(=O)N(C)C)=[NH+]CC ZINC000097199631 407286182 /nfs/dbraw/zinc/28/61/82/407286182.db2.gz MJYJQDFYQPMGHS-UHFFFAOYSA-N 1 0 312.439 1.012 50 30 DDEARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)NCc2ccc(C#N)cc2)C1 ZINC000097823570 407302722 /nfs/dbraw/zinc/30/27/22/407302722.db2.gz QMWOLXAAVIOFDL-INIZCTEOSA-N 1 0 301.390 1.674 50 30 DDEARO N#Cc1cccc(C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000220116726 407537434 /nfs/dbraw/zinc/53/74/34/407537434.db2.gz XUPXCMQDEZQPKA-KRWDZBQOSA-N 1 0 313.401 1.931 50 30 DDEARO [NH2+]=C(NCCC1CCN(CC(F)(F)F)CC1)N1CCOCC1 ZINC000252481117 222245332 /nfs/dbraw/zinc/24/53/32/222245332.db2.gz CHXDOQJTBYWQKV-UHFFFAOYSA-N 1 0 322.375 1.298 50 30 DDEARO C[NH+]1CCC(=NNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000051522191 277023895 /nfs/dbraw/zinc/02/38/95/277023895.db2.gz RYGYQAGXOTYTTK-UHFFFAOYSA-N 1 0 301.799 1.700 50 30 DDEARO C[C@]1(C#N)CCCN(C(=O)Cc2ccc(OCC[NH3+])cc2)C1 ZINC000426662430 300742549 /nfs/dbraw/zinc/74/25/49/300742549.db2.gz OMVUMTMFURJPPG-QGZVFWFLSA-N 1 0 301.390 1.719 50 30 DDEARO C=CCNC(=O)[C@H](C)[NH+]1CCC(C(=O)NCc2ccco2)CC1 ZINC000058369227 518922877 /nfs/dbraw/zinc/92/28/77/518922877.db2.gz JMTMYMDGUHLMEO-ZDUSSCGKSA-N 1 0 319.405 1.299 50 30 DDEARO COCCOc1ccccc1CNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000058405072 524058187 /nfs/dbraw/zinc/05/81/87/524058187.db2.gz SSGKKEAKGGBIPY-AWEZNQCLSA-N 1 0 307.394 1.295 50 30 DDEARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]CC(=O)NC2(C#N)CCCC2)c1 ZINC000069778781 526265651 /nfs/dbraw/zinc/26/56/51/526265651.db2.gz JJRNUMKMIWMLFW-KBPBESRZSA-N 1 0 303.410 1.683 50 30 DDEARO CCN(CC[NH+]1CCCC1)S(=O)(=O)c1ccccc1C#N ZINC000952976158 721530604 /nfs/dbraw/zinc/53/06/04/721530604.db2.gz QFVVPZOKFNBJSO-UHFFFAOYSA-N 1 0 307.419 1.665 50 30 DDEARO CCN(CC)[C@@H](CNC(=[NH2+])N1CCOCC1)c1ccsc1 ZINC000097001271 185396154 /nfs/dbraw/zinc/39/61/54/185396154.db2.gz TUACJLAPJLTVMU-AWEZNQCLSA-N 1 0 310.467 1.778 50 30 DDEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@H]2CCCN(c3ncccn3)C2)C1 ZINC000093887799 353907806 /nfs/dbraw/zinc/90/78/06/353907806.db2.gz RAFDEZKGQYCKBW-HUUCEWRRSA-N 1 0 316.453 1.740 50 30 DDEARO C=CCN1CC2(CCC1=O)CCN(c1cc(C)[nH+]c(N)n1)CC2 ZINC000091997695 193137912 /nfs/dbraw/zinc/13/79/12/193137912.db2.gz AAPCKOGGXVXILI-UHFFFAOYSA-N 1 0 315.421 1.762 50 30 DDEARO CCN(CC)c1ccc(/C=[NH+]/C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019323399 182114842 /nfs/dbraw/zinc/11/48/42/182114842.db2.gz FDLOZBJWVSGPCV-DJKKODMXSA-N 1 0 313.449 1.510 50 30 DDEARO Brc1ccc(OCC#CCN2CC[NH2+]CC2)cc1 ZINC000023116707 182348584 /nfs/dbraw/zinc/34/85/84/182348584.db2.gz ODKRCSUKLKERNP-UHFFFAOYSA-N 1 0 309.207 1.737 50 30 DDEARO CC[C@@H](CNC(=O)COc1cccc(C#N)c1)[NH+]1CCCC1 ZINC000069530859 406731903 /nfs/dbraw/zinc/73/19/03/406731903.db2.gz YWVHZBNWNOBSFC-HNNXBMFYSA-N 1 0 301.390 1.928 50 30 DDEARO C[C@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000070173693 406810952 /nfs/dbraw/zinc/81/09/52/406810952.db2.gz ZEJUWAJBGVQKFZ-QWRGUYRKSA-N 1 0 311.382 1.445 50 30 DDEARO CCC[NH+]=C(NCC(=O)N1CCc2ccccc2C1)NC1CC1 ZINC000073510023 406890717 /nfs/dbraw/zinc/89/07/17/406890717.db2.gz KKAHKYLNENFWIV-UHFFFAOYSA-N 1 0 314.433 1.679 50 30 DDEARO C[NH+]=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N(C)C ZINC000096406103 407260889 /nfs/dbraw/zinc/26/08/89/407260889.db2.gz WVJFDVMCPNTHGC-HNNXBMFYSA-N 1 0 308.401 1.336 50 30 DDEARO N#CC1(NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)CCC1 ZINC000096427169 407264073 /nfs/dbraw/zinc/26/40/73/407264073.db2.gz UDXMRCXMLGVTDG-UHFFFAOYSA-N 1 0 313.405 1.156 50 30 DDEARO C#CC[N@@H+](C[C@H](O)CN1CCOCC1)[C@@H]1CCc2ccccc21 ZINC000096447038 407267800 /nfs/dbraw/zinc/26/78/00/407267800.db2.gz QDKKZHFMMCJDRK-IEBWSBKVSA-N 1 0 314.429 1.302 50 30 DDEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O ZINC000067756940 407283491 /nfs/dbraw/zinc/28/34/91/407283491.db2.gz YVIDNXZVGGYSIQ-SFHVURJKSA-N 1 0 302.418 1.700 50 30 DDEARO C[NH+](C)CC1CCN(c2ncnc3c2cnn3CCC#N)CC1 ZINC000097200141 407286337 /nfs/dbraw/zinc/28/63/37/407286337.db2.gz IIHMURLCEOLGBJ-UHFFFAOYSA-N 1 0 313.409 1.518 50 30 DDEARO CC[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000229311058 407657915 /nfs/dbraw/zinc/65/79/15/407657915.db2.gz LFQGHGLJGNLDIP-DOMZBBRYSA-N 1 0 307.419 1.318 50 30 DDEARO C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229550435 407666193 /nfs/dbraw/zinc/66/61/93/407666193.db2.gz QICGWDRJLNBVOP-XHSDSOJGSA-N 1 0 305.422 1.437 50 30 DDEARO Cc1noc([C@]2(O)CC[N@H+](CCOc3ccc(C#N)cc3)C2)n1 ZINC000277347230 408923680 /nfs/dbraw/zinc/92/36/80/408923680.db2.gz HQNZDKHEPYJZDC-INIZCTEOSA-N 1 0 314.345 1.222 50 30 DDEARO CCOC(=O)[C@H]1CCCN(CC(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000110534888 337383378 /nfs/dbraw/zinc/38/33/78/337383378.db2.gz WSMOQTFMRPMQJU-XJKSGUPXSA-N 1 0 309.410 1.316 50 30 DDEARO c1ccc(CNC(NCCN2CCOCC2)=[NH+]CC2CC2)cc1 ZINC000078808839 696455973 /nfs/dbraw/zinc/45/59/73/696455973.db2.gz LXKOFGAFNCTPRO-UHFFFAOYSA-N 1 0 316.449 1.464 50 30 DDEARO CC[NH+]=C(NCCc1cnn(C)c1C)NCc1cc(C)on1 ZINC000095975856 696603485 /nfs/dbraw/zinc/60/34/85/696603485.db2.gz RZFLFSSYMLWQJJ-UHFFFAOYSA-N 1 0 304.398 1.323 50 30 DDEARO CC[NH+]1CCN(C2CN(c3ncc(C#N)cc3Cl)C2)CC1 ZINC000952994098 721534224 /nfs/dbraw/zinc/53/42/24/721534224.db2.gz UYVKDBGKZBUJPD-UHFFFAOYSA-N 1 0 305.813 1.433 50 30 DDEARO CC[N@@H+]1CCC[C@H]1CNC=C1C(=O)Oc2ccccc2C1=O ZINC000823110165 758274764 /nfs/dbraw/zinc/27/47/64/758274764.db2.gz BWMDSQKSXPOGND-SEVUAYLXSA-N 1 0 300.358 1.746 50 30 DDEARO CC[NH+]=C(NC[C@H](C[C@H](C)O)c1ccccc1)N1CCOCC1 ZINC000097227869 353918202 /nfs/dbraw/zinc/91/82/02/353918202.db2.gz YQNHSNHXOQZQLM-RDJZCZTQSA-N 1 0 319.449 1.839 50 30 DDEARO CN(C)C(NCc1ccccc1)=[NH+]C[C@H]1CCCCS1(=O)=O ZINC000195559386 354298084 /nfs/dbraw/zinc/29/80/84/354298084.db2.gz WWALODHKSVMTTL-OAHLLOKOSA-N 1 0 323.462 1.661 50 30 DDEARO CCC#CC[NH+]1CCC(c2nnc(Cn3cccn3)n2C)CC1 ZINC000091441235 193056085 /nfs/dbraw/zinc/05/60/85/193056085.db2.gz LGVHKQZFSFZPIN-UHFFFAOYSA-N 1 0 312.421 1.653 50 30 DDEARO CNC(NC[C@H](O)COc1cccc(Cl)c1Cl)=[NH+]C ZINC000058366278 184109238 /nfs/dbraw/zinc/10/92/38/184109238.db2.gz QTOOXZRTCOALSI-QMMMGPOBSA-N 1 0 306.193 1.528 50 30 DDEARO NC(=O)C[n+]1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 ZINC000003152476 406714060 /nfs/dbraw/zinc/71/40/60/406714060.db2.gz ULMDMCHQXBIQHV-UHFFFAOYSA-O 1 0 305.745 1.757 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H]([C@@H](C)[NH3+])C1 ZINC000070431034 406815614 /nfs/dbraw/zinc/81/56/14/406815614.db2.gz TXYIXURMRFUECX-OCCSQVGLSA-N 1 0 307.419 1.615 50 30 DDEARO [NH2+]=C(NCCc1ccc(OC(F)(F)F)cc1)N1CCOCC1 ZINC000097001281 407275100 /nfs/dbraw/zinc/27/51/00/407275100.db2.gz SJSHKQFZHHIDKT-UHFFFAOYSA-N 1 0 317.311 1.775 50 30 DDEARO C=CC[C@H](C)[C@H](C)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000097084255 407279256 /nfs/dbraw/zinc/27/92/56/407279256.db2.gz JJGGTQDZNRWCHA-HOTGVXAUSA-N 1 0 309.454 1.064 50 30 DDEARO C[C@@H](CNC(=O)/C=C\c1cccc(C#N)c1)N1CC[NH+](C)CC1 ZINC000104145932 407347907 /nfs/dbraw/zinc/34/79/07/407347907.db2.gz YFTORWUWSNWKNP-XHPSBEMXSA-N 1 0 312.417 1.324 50 30 DDEARO Cc1cnn(C[C@@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)c1 ZINC000257365808 418568708 /nfs/dbraw/zinc/56/87/08/418568708.db2.gz OXTGBXYEUOLZIN-DOTOQJQBSA-N 1 0 315.421 1.464 50 30 DDEARO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000072300160 288313077 /nfs/dbraw/zinc/31/30/77/288313077.db2.gz LVQAQTGYYNSELA-LSDHHAIUSA-N 1 0 319.430 1.806 50 30 DDEARO C[P+](c1cccs1)(N1CCOCC1)N1CCOCC1 ZINC000005377699 300877153 /nfs/dbraw/zinc/87/71/53/300877153.db2.gz MOFUAHKBCHRCQD-UHFFFAOYSA-N 1 0 301.372 1.515 50 30 DDEARO Cc1[nH]c(C#N)c(C)c1[C@H]1NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000019874308 300889589 /nfs/dbraw/zinc/88/95/89/300889589.db2.gz FACJEKCVFJVNJF-AWEZNQCLSA-N 1 0 305.345 1.949 50 30 DDEARO CCOCCCNC(=[NH2+])NCc1ccc(N2CCCC2)nc1 ZINC000069703798 521705185 /nfs/dbraw/zinc/70/51/85/521705185.db2.gz DZLPFCQCGMBVJB-UHFFFAOYSA-N 1 0 305.426 1.513 50 30 DDEARO COc1ccc(OCCCNC(=[NH2+])NC[C@H]2CCCO2)cc1 ZINC000058304768 524945213 /nfs/dbraw/zinc/94/52/13/524945213.db2.gz OGNDLTUHPFOSFO-OAHLLOKOSA-N 1 0 307.394 1.547 50 30 DDEARO N#CCc1ccc(OCC[NH2+]C2(C(N)=O)CCCCC2)cc1 ZINC000088545472 526486122 /nfs/dbraw/zinc/48/61/22/526486122.db2.gz HNHPKNLLPLRKFN-UHFFFAOYSA-N 1 0 301.390 1.909 50 30 DDEARO C[NH+]=C(NCc1ccco1)N1CCN(C[C@H]2CCCO2)CC1 ZINC000084136327 696556097 /nfs/dbraw/zinc/55/60/97/696556097.db2.gz KESKRVXVTPWVTC-OAHLLOKOSA-N 1 0 306.410 1.152 50 30 DDEARO COC[C@H](C)NC(=[NH2+])NC[C@@H]1CCN(c2ccccc2OC)C1 ZINC000072272553 191095785 /nfs/dbraw/zinc/09/57/85/191095785.db2.gz OERJUZNQVDISLE-KBPBESRZSA-N 1 0 320.437 1.461 50 30 DDEARO O=C(CCOC1CCOCC1)N[C@@H](CO)C[NH+]1CCCCC1 ZINC000328591658 222874260 /nfs/dbraw/zinc/87/42/60/222874260.db2.gz HLJZERTZGGPGGI-CQSZACIVSA-N 1 0 314.426 1.375 50 30 DDEARO C=CCNC(=O)C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(C)cn2)C1 ZINC000080926735 192203261 /nfs/dbraw/zinc/20/32/61/192203261.db2.gz VZXZMSNYNBDCTI-CQSZACIVSA-N 1 0 316.405 1.343 50 30 DDEARO CC(C)(C)OC(=O)N1CCN(C(=[NH2+])NCCc2ccco2)CC1 ZINC000097001198 221483799 /nfs/dbraw/zinc/48/37/99/221483799.db2.gz IJCDCBMSESMHQY-UHFFFAOYSA-N 1 0 322.409 1.690 50 30 DDEARO C[C@H](C(=O)Nc1ccc(F)cc1Cl)[N+]12CCN(CC1)CC2 ZINC000012546244 406847950 /nfs/dbraw/zinc/84/79/50/406847950.db2.gz KNVNQBLEQAECRO-LLVKDONJSA-O 1 0 312.796 1.952 50 30 DDEARO O=S(=O)(NCC#CC[NH+]1CCCC1)c1cccc(Cl)c1 ZINC000075164724 406925822 /nfs/dbraw/zinc/92/58/22/406925822.db2.gz HYKBVNTXBNLPGF-UHFFFAOYSA-N 1 0 312.822 1.718 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@@H](C)C2(C)CC2)CC1 ZINC000091590719 407181970 /nfs/dbraw/zinc/18/19/70/407181970.db2.gz IQSVDOVYUGGYPF-JKSUJKDBSA-N 1 0 320.481 1.799 50 30 DDEARO C=C(Br)C[NH2+][C@H](C(=O)N1CCOCC1)C(C)C ZINC000095985491 407220946 /nfs/dbraw/zinc/22/09/46/407220946.db2.gz PJLBLJHNYRALSI-NSHDSACASA-N 1 0 305.216 1.368 50 30 DDEARO C=C(C)COc1cccc(CN2C[C@H]([NH3+])C[C@H]2C(=O)NC)c1 ZINC000067982712 407293475 /nfs/dbraw/zinc/29/34/75/407293475.db2.gz ZUGJXDIZOPDBPC-ZBFHGGJFSA-N 1 0 303.406 1.289 50 30 DDEARO N#Cc1cccc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)c1 ZINC000106834648 407362041 /nfs/dbraw/zinc/36/20/41/407362041.db2.gz CZKCOAGVEIEQOJ-GJZGRUSLSA-N 1 0 300.362 1.543 50 30 DDEARO CC[C@H]1CN(CCOc2cccc(C#N)c2)CC[N@@H+]1C[C@H](C)O ZINC000106841111 407362502 /nfs/dbraw/zinc/36/25/02/407362502.db2.gz MOAOSJHPORIZHK-RDJZCZTQSA-N 1 0 317.433 1.714 50 30 DDEARO C[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)[C@H]1COc2ccccc21 ZINC000245338969 407953828 /nfs/dbraw/zinc/95/38/28/407953828.db2.gz PSRGNWQFNNXRNA-WBHUJUFNSA-N 1 0 313.401 1.949 50 30 DDEARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000247249022 408438810 /nfs/dbraw/zinc/43/88/10/408438810.db2.gz NLHJDHKQKKXWFP-CJNGLKHVSA-N 1 0 319.430 1.557 50 30 DDEARO CCO[C@@H]1C[C@@H](NC(NCc2ccco2)=[NH+]C)C12CCOCC2 ZINC000184595920 408653042 /nfs/dbraw/zinc/65/30/42/408653042.db2.gz SEIMLVITTNPLPJ-HUUCEWRRSA-N 1 0 321.421 1.919 50 30 DDEARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000241564180 222211739 /nfs/dbraw/zinc/21/17/39/222211739.db2.gz ORZPQVANFSDRSL-HZPDHXFCSA-N 1 0 321.446 1.708 50 30 DDEARO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH2+][C@H](C)[C@@H](C)n1cccn1 ZINC000252474792 222243876 /nfs/dbraw/zinc/24/38/76/222243876.db2.gz MLEGWSFLHKYARA-CTASWTNQSA-N 1 0 305.426 1.865 50 30 DDEARO COC(=O)CN1CCC[C@H](CNC(=O)c2c[nH]c(C#N)c2)C1 ZINC000328592122 418605207 /nfs/dbraw/zinc/60/52/07/418605207.db2.gz FLTPZEWLFGSEQP-LLVKDONJSA-N 1 0 304.350 1.076 50 30 DDEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccco2)cc1OC ZINC000018276031 523864583 /nfs/dbraw/zinc/86/45/83/523864583.db2.gz JCCLICNLXSQJGA-UHFFFAOYSA-N 1 0 304.302 1.969 50 30 DDEARO CC1(C)CNC(=O)[C@H]1[NH2+]Cc1ccc(C#Cc2cn[nH]c2)cc1 ZINC000952878049 775627831 /nfs/dbraw/zinc/62/78/31/775627831.db2.gz XZMRYTZXKGYMCP-MRXNPFEDSA-N 1 0 308.385 1.424 50 30 DDEARO C[N@@H+]1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1 ZINC000020406586 352170529 /nfs/dbraw/zinc/17/05/29/352170529.db2.gz PUJGYJMBKDYEAM-UHFFFAOYSA-N 1 0 318.446 1.948 50 30 DDEARO CCn1cc(CN2CCC([NH+]3CCC(O)CC3)CC2)cc1C#N ZINC000072435811 191165762 /nfs/dbraw/zinc/16/57/62/191165762.db2.gz PYEPFZMDRZBPGY-UHFFFAOYSA-N 1 0 316.449 1.801 50 30 DDEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCCO)[C@H]3[C@@H]3O[C@]312 ZINC000004028428 181064489 /nfs/dbraw/zinc/06/44/89/181064489.db2.gz JTRRPZVFSRBZIV-DHNDPKGQSA-N 1 0 323.433 1.484 50 30 biogenic DDEARO CC[N@H+](C)C[C@@H]1CN(c2nc(C)cc(C)c2C#N)C[C@@H]1CO ZINC000091625088 193080353 /nfs/dbraw/zinc/08/03/53/193080353.db2.gz DMBIAAIBMFAQKA-HUUCEWRRSA-N 1 0 302.422 1.567 50 30 DDEARO [NH2+]=C(NCCc1ccc2c(c1)OCCO2)NCc1ccccn1 ZINC000072272389 406877154 /nfs/dbraw/zinc/87/71/54/406877154.db2.gz BOXHZQRDABEHGC-UHFFFAOYSA-N 1 0 312.373 1.500 50 30 DDEARO CCCCS(=O)(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470666 407102599 /nfs/dbraw/zinc/10/25/99/407102599.db2.gz OSSSFZRFTVARMJ-UHFFFAOYSA-N 1 0 308.447 1.841 50 30 DDEARO C=CCNc1ccc(C(=O)N2CCN3CC[N@@H+](C)C[C@@H]3C2)cc1 ZINC000106277832 407358642 /nfs/dbraw/zinc/35/86/42/407358642.db2.gz COTNIYLSNBJSCR-QGZVFWFLSA-N 1 0 314.433 1.356 50 30 DDEARO C[NH+](C)[C@H]1CCC[C@@H](Nc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000170652890 407466982 /nfs/dbraw/zinc/46/69/82/407466982.db2.gz PSRNEVOBVFBCIE-OLZOCXBDSA-N 1 0 322.434 1.490 50 30 DDEARO C=CCn1c(C[NH2+]C)nnc1SCc1[nH]cc(C)c(=O)c1C ZINC000426405137 419459119 /nfs/dbraw/zinc/45/91/19/419459119.db2.gz MGPPVJBMAORSDE-UHFFFAOYSA-N 1 0 319.434 1.781 50 30 DDEARO C[C@@]1(C#N)CCCN(C(=O)Cc2ccc(OCC[NH3+])cc2)C1 ZINC000426662429 228593556 /nfs/dbraw/zinc/59/35/56/228593556.db2.gz OMVUMTMFURJPPG-KRWDZBQOSA-N 1 0 301.390 1.719 50 30 DDEARO C=CCN1C[C@H](C(=O)N(C)CC[NH+]2CCC(C)CC2)CC1=O ZINC000019228106 518873275 /nfs/dbraw/zinc/87/32/75/518873275.db2.gz IUNCTFGZCFBLHT-OAHLLOKOSA-N 1 0 307.438 1.211 50 30 DDEARO CC(C)NC(=O)CCNC(NCc1ccccc1)=[NH+]C1CC1 ZINC000078751839 696455288 /nfs/dbraw/zinc/45/52/88/696455288.db2.gz FQAXGUYEKKMUCZ-UHFFFAOYSA-N 1 0 302.422 1.799 50 30 DDEARO CCC[NH+]=C(NCCC(=O)N(CC)CC)NCc1ccco1 ZINC000095405052 696603269 /nfs/dbraw/zinc/60/32/69/696603269.db2.gz XUTPIVKUSXIXEV-UHFFFAOYSA-N 1 0 308.426 1.983 50 30 DDEARO C#CCCC1(CCC(=O)Nc2cnn(CC[NH+](C)C)c2)N=N1 ZINC000952880521 775632319 /nfs/dbraw/zinc/63/23/19/775632319.db2.gz GKVPHRJFZSUFJX-UHFFFAOYSA-N 1 0 302.382 1.739 50 30 DDEARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000072282347 191102677 /nfs/dbraw/zinc/10/26/77/191102677.db2.gz SVVZUBHQAQDICI-DGCLKSJQSA-N 1 0 323.393 1.555 50 30 DDEARO COCC[NH+]=C(NCc1cccs1)NC[C@H]1CCCCO1 ZINC000075583051 353369675 /nfs/dbraw/zinc/36/96/75/353369675.db2.gz IYICSCGCLPJJMR-CYBMUJFWSA-N 1 0 311.451 1.999 50 30 DDEARO [NH2+]=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)N1CCOCC1 ZINC000104180887 353931958 /nfs/dbraw/zinc/93/19/58/353931958.db2.gz GNOCWJLMJUNXRF-LBPRGKRZSA-N 1 0 324.375 1.438 50 30 DDEARO C[C@@H]1C[C@@H]1[NH+]=C(NCc1nc(C2CC2)no1)NC[C@@H]1CCCO1 ZINC000195564424 354297850 /nfs/dbraw/zinc/29/78/50/354297850.db2.gz VCTHBXWZHSNWEW-WXHSDQCUSA-N 1 0 319.409 1.570 50 30 DDEARO C[C@H]1CCc2c(C#N)c(NC(=O)C[NH2+]CCN(C)C)sc2C1 ZINC000022039612 182305547 /nfs/dbraw/zinc/30/55/47/182305547.db2.gz RXBUCVNSYVNIQH-NSHDSACASA-N 1 0 320.462 1.834 50 30 DDEARO [NH2+]=C(NC[C@@H](c1ccco1)N1CCCCC1)NC[C@@H]1CCCO1 ZINC000058162943 184083201 /nfs/dbraw/zinc/08/32/01/184083201.db2.gz NJZDVKRTMBPIQL-GJZGRUSLSA-N 1 0 320.437 1.890 50 30 DDEARO N#Cc1cccc(OCC[NH2+][C@H]2CCCN(c3cccnn3)C2)c1 ZINC000069925572 406791989 /nfs/dbraw/zinc/79/19/89/406791989.db2.gz CYMJNCIXUKCBKW-INIZCTEOSA-N 1 0 323.400 1.986 50 30 DDEARO O=C(COc1ccc(Cl)cc1)NCC#CC[NH+]1CCCC1 ZINC000075164612 406926225 /nfs/dbraw/zinc/92/62/25/406926225.db2.gz JSRNIKNJFDJUPP-UHFFFAOYSA-N 1 0 306.793 1.934 50 30 DDEARO COc1cc(C#N)ccc1OCC(=O)N1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000076056069 406952543 /nfs/dbraw/zinc/95/25/43/406952543.db2.gz FTFFEVSHLPDAHG-JSGCOSHPSA-N 1 0 317.389 1.354 50 30 DDEARO CCN(C[C@@H](C)C#N)C(=O)C[NH2+][C@H](CCO)C1CCCCC1 ZINC000095466619 407214092 /nfs/dbraw/zinc/21/40/92/407214092.db2.gz CEJJUNSLIYVFGE-GOEBONIOSA-N 1 0 309.454 1.915 50 30 DDEARO CC(C)[C@@H]([NH2+]Cc1cc(C#N)ccc1F)C(=O)N1CCOCC1 ZINC000095985482 407221285 /nfs/dbraw/zinc/22/12/85/407221285.db2.gz PLZKQOMVMDRTHR-MRXNPFEDSA-N 1 0 319.380 1.670 50 30 DDEARO CC[C@@H]1CN(CCOc2ccccc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106929215 407368231 /nfs/dbraw/zinc/36/82/31/407368231.db2.gz NGGCTLXDTKTVLK-DOTOQJQBSA-N 1 0 317.433 1.714 50 30 DDEARO C[NH+]1CCN(CCCSc2nc(N)c(C#N)cc2C#N)CC1 ZINC000130129928 407655381 /nfs/dbraw/zinc/65/53/81/407655381.db2.gz LJWUJOLNALNICN-UHFFFAOYSA-N 1 0 316.434 1.137 50 30 DDEARO CC[NH+]1CCN([C@@H]2CCN(C(=O)Nc3ccnnc3C)C2)CC1 ZINC000330143521 276386328 /nfs/dbraw/zinc/38/63/28/276386328.db2.gz YXNBFFCOJVXZDU-CQSZACIVSA-N 1 0 318.425 1.042 50 30 DDEARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000072282408 300316036 /nfs/dbraw/zinc/31/60/36/300316036.db2.gz VIQXKXXWVOMLFV-GXTWGEPZSA-N 1 0 305.403 1.415 50 30 DDEARO CC(C)c1ccc(C#N)c(N2CC[NH+](CCCCO)CC2)n1 ZINC000670442519 484831994 /nfs/dbraw/zinc/83/19/94/484831994.db2.gz WAPBZDHKUXECMS-UHFFFAOYSA-N 1 0 302.422 1.971 50 30 DDEARO CC[NH+]=C(NCCCOC)NC[C@@H](CO)Cc1ccccc1 ZINC000095350530 696602778 /nfs/dbraw/zinc/60/27/78/696602778.db2.gz KSTOFFKVQXRXAD-INIZCTEOSA-N 1 0 307.438 1.429 50 30 DDEARO C[NH+]1C[C@]2(C)CN(C(=O)CNc3ccc(C#N)cc3)C[C@@]2(C)C1 ZINC000863947932 706044016 /nfs/dbraw/zinc/04/40/16/706044016.db2.gz SCNXATUYPJQJDS-QZTJIDSGSA-N 1 0 312.417 1.770 50 30 DDEARO Cn1nc2c(cc1=O)C[N@@H+](CCOc1ccccc1C#N)CC2 ZINC000072302466 191115891 /nfs/dbraw/zinc/11/58/91/191115891.db2.gz YUSUSJLMDIBIEP-UHFFFAOYSA-N 1 0 310.357 1.089 50 30 DDEARO C=CCn1c(=O)n(-c2ccccc2)c(C=O)c1-[n+]1ccccc1 ZINC000000492721 180806924 /nfs/dbraw/zinc/80/69/24/180806924.db2.gz KKLZDDVUNUPRLT-UHFFFAOYSA-N 1 0 306.345 1.914 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H](C)C2(C)CC2)CC1 ZINC000110705511 353962923 /nfs/dbraw/zinc/96/29/23/353962923.db2.gz IQSVDOVYUGGYPF-CVEARBPZSA-N 1 0 320.481 1.799 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CCC(C)(C)C2)CC1 ZINC000091587674 193076918 /nfs/dbraw/zinc/07/69/18/193076918.db2.gz MTTZKVVQWFUGDV-HNNXBMFYSA-N 1 0 306.454 1.411 50 30 DDEARO C#CCNC(=O)NC1CC[NH+](Cc2ccc(OC)c(F)c2)CC1 ZINC000056443188 184012708 /nfs/dbraw/zinc/01/27/08/184012708.db2.gz GINPFCDRJQDAOA-UHFFFAOYSA-N 1 0 319.380 1.731 50 30 DDEARO CNC(NCC(=O)Nc1ccc(Br)cc1C)=[NH+]C ZINC000058405046 184113600 /nfs/dbraw/zinc/11/36/00/184113600.db2.gz RJVZLILWDWXTGF-UHFFFAOYSA-N 1 0 313.199 1.491 50 30 DDEARO C=CCNC(=O)C[N@H+](Cc1cccc(O)c1)C1CCC(O)CC1 ZINC000069561669 406733701 /nfs/dbraw/zinc/73/37/01/406733701.db2.gz XDJWQZJXWRMWCE-UHFFFAOYSA-N 1 0 318.417 1.800 50 30 DDEARO CC(C)[NH+]1CCC(NS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000006943795 406743559 /nfs/dbraw/zinc/74/35/59/406743559.db2.gz DQKQNOIOGLQNHZ-UHFFFAOYSA-N 1 0 307.419 1.709 50 30 DDEARO N#Cc1ccccc1OCC[NH+]1CCC(N2CCNC2=O)CC1 ZINC000071821758 406846722 /nfs/dbraw/zinc/84/67/22/406846722.db2.gz FWZLJQHBMKHLGS-UHFFFAOYSA-N 1 0 314.389 1.427 50 30 DDEARO C[N@H+](CCCN1C(=O)NC(C)(C)C1=O)Cc1cccc(C#N)c1 ZINC000052580233 407153588 /nfs/dbraw/zinc/15/35/88/407153588.db2.gz NWZPFRMNNFGEBE-UHFFFAOYSA-N 1 0 314.389 1.711 50 30 DDEARO CCn1cnnc1CNC(NCCOC1CCCCCC1)=[NH+]C ZINC000095963114 407217693 /nfs/dbraw/zinc/21/76/93/407217693.db2.gz CTCTXPYDLMSNMZ-UHFFFAOYSA-N 1 0 322.457 1.702 50 30 DDEARO C=CCOc1ccccc1CN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1 ZINC000067868625 407288273 /nfs/dbraw/zinc/28/82/73/407288273.db2.gz PTKBRCGKFZRZIJ-CABCVRRESA-N 1 0 303.406 1.289 50 30 DDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000229239512 407657031 /nfs/dbraw/zinc/65/70/31/407657031.db2.gz XOPMWJUOSCYIPO-BPQIPLTHSA-N 1 0 316.401 1.941 50 30 DDEARO C[C@@H]([NH2+]CC(=O)NC1(C#N)CCCCC1)[C@@H](C)n1cccn1 ZINC000069741376 287015578 /nfs/dbraw/zinc/01/55/78/287015578.db2.gz LOERSPYZDIYQCU-ZIAGYGMSSA-N 1 0 303.410 1.765 50 30 DDEARO Cc1cc(C#N)cc(NC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)n1 ZINC000338798309 418620767 /nfs/dbraw/zinc/62/07/67/418620767.db2.gz VPQARROSTMMGJP-GOSISDBHSA-N 1 0 322.412 2.093 50 30 DDEARO Cc1[nH]c(C[N@@H+]2CCC[C@@H](c3ccn(CCO)n3)C2)cc1C#N ZINC000426408934 419462151 /nfs/dbraw/zinc/46/21/51/419462151.db2.gz KROJKGYREUKCLM-CQSZACIVSA-N 1 0 313.405 1.763 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCCC[C@H]1C[NH3+] ZINC000227926362 301077512 /nfs/dbraw/zinc/07/75/12/301077512.db2.gz WKDBHAPRKPEZFG-KBPBESRZSA-N 1 0 307.419 1.663 50 30 DDEARO CC(C)c1ccc(C#N)c(N2CC[C@H](N3CC[NH+](C)CC3)C2)n1 ZINC000670473316 484850688 /nfs/dbraw/zinc/85/06/88/484850688.db2.gz KRQJELDBIGVFFR-INIZCTEOSA-N 1 0 313.449 1.903 50 30 DDEARO C=CCNC(=O)[C@H](C)[NH+]1CCC(NC(=O)CC2CCCC2)CC1 ZINC000066877598 518923910 /nfs/dbraw/zinc/92/39/10/518923910.db2.gz JAYNQJVVKPWHAJ-AWEZNQCLSA-N 1 0 321.465 1.838 50 30 DDEARO C=CCC[C@@H](O)C[NH+]1CCC(S(=O)(=O)N2CCCC2)CC1 ZINC000328586647 563929628 /nfs/dbraw/zinc/92/96/28/563929628.db2.gz QDYYKWNVYXSGLW-CQSZACIVSA-N 1 0 316.467 1.204 50 30 DDEARO C[NH+]=C(NCc1ccc(OC)c(NC(C)=O)c1)N[C@@H](C)COC ZINC000084640342 696559591 /nfs/dbraw/zinc/55/95/91/696559591.db2.gz CHPXJSBFBCNMOB-NSHDSACASA-N 1 0 322.409 1.354 50 30 DDEARO CN(Cc1cc(C#CCO)cs1)C1CCS(=O)(=O)CC1 ZINC000710642213 699254412 /nfs/dbraw/zinc/25/44/12/699254412.db2.gz RLJMASRNJQANMK-UHFFFAOYSA-N 1 0 313.444 1.101 50 30 DDEARO [NH2+]=C(NCc1cn2cc(Br)ccc2n1)NC1CC1 ZINC000097000451 185396237 /nfs/dbraw/zinc/39/62/37/185396237.db2.gz QIVCXIUVYATYHW-UHFFFAOYSA-N 1 0 308.183 1.664 50 30 DDEARO CCn1ncc2c1CCC[C@H]2[NH2+][C@@H](C)C(=O)N(C)CCC#N ZINC000076046980 353393404 /nfs/dbraw/zinc/39/34/04/353393404.db2.gz AFNKGTJTSGOJBU-GXTWGEPZSA-N 1 0 303.410 1.631 50 30 DDEARO Cc1c(C[NH2+]C[C@H]2CCO[C@H]2c2cnn(C)c2)cc(C#N)n1C ZINC000089536581 353774738 /nfs/dbraw/zinc/77/47/38/353774738.db2.gz ADZULIUONHHZSX-CXAGYDPISA-N 1 0 313.405 1.806 50 30 DDEARO C[NH2+]C1CCN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CC1 ZINC000237098953 202153083 /nfs/dbraw/zinc/15/30/83/202153083.db2.gz FITCWOWEFZFWMI-UHFFFAOYSA-N 1 0 315.345 1.209 50 30 DDEARO COc1ccc(C[NH2+][C@H]2CCN(C(C)=O)C[C@@H]2C)cc1C#N ZINC000089937458 192910686 /nfs/dbraw/zinc/91/06/86/192910686.db2.gz JLLBIDQMRXAIGU-LRDDRELGSA-N 1 0 301.390 1.913 50 30 DDEARO C[N@@H+]1CCN(Cc2cccc(C#N)c2)C[C@]12CCNC(=O)CC2 ZINC000091818218 193112019 /nfs/dbraw/zinc/11/20/19/193112019.db2.gz SKUPUBHXUSDZFL-SFHVURJKSA-N 1 0 312.417 1.345 50 30 DDEARO C[NH2+]C[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000040598062 183107167 /nfs/dbraw/zinc/10/71/67/183107167.db2.gz RGHUUIAQTRFWMO-HNNXBMFYSA-N 1 0 307.419 1.319 50 30 DDEARO Cc1cnc(C[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)cn1 ZINC000065519703 184358560 /nfs/dbraw/zinc/35/85/60/184358560.db2.gz HIKSLHXIIKBYOG-CQSZACIVSA-N 1 0 308.389 1.986 50 30 DDEARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)c1cccc(C#N)c1 ZINC000069382085 406703474 /nfs/dbraw/zinc/70/34/74/406703474.db2.gz PYDGBHJRFLWWLA-INIZCTEOSA-N 1 0 301.390 1.741 50 30 DDEARO C[C@@H](O)C[N@@H+]1CCN(CCOc2cccc(C#N)c2)C[C@@H]1C ZINC000071864576 406854740 /nfs/dbraw/zinc/85/47/40/406854740.db2.gz XDRGMPHTRPASAJ-LSDHHAIUSA-N 1 0 303.406 1.324 50 30 DDEARO C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000072268222 406876114 /nfs/dbraw/zinc/87/61/14/406876114.db2.gz QICGWDRJLNBVOP-HRCADAONSA-N 1 0 305.422 1.437 50 30 DDEARO C=CCNC(NCCNc1ccccn1)=[NH+]C[C@@H]1CCCO1 ZINC000072743771 406884837 /nfs/dbraw/zinc/88/48/37/406884837.db2.gz JRULZVODKBBXHC-AWEZNQCLSA-N 1 0 303.410 1.394 50 30 DDEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000012421465 406845600 /nfs/dbraw/zinc/84/56/00/406845600.db2.gz IVQWHXMMQXBEET-RDJZCZTQSA-N 1 0 311.422 1.441 50 30 DDEARO CC(C)[N@@H+]1CCCC[C@@H]1C(=O)N1CCN(C2CC2)[C@H](C#N)C1 ZINC000095401014 407213227 /nfs/dbraw/zinc/21/32/27/407213227.db2.gz IQSHRGAKYYXLMN-HZPDHXFCSA-N 1 0 304.438 1.448 50 30 DDEARO C[N@@H+]1CCO[C@H]2CN(c3ccc(Br)cc3C#N)C[C@@H]21 ZINC000096008517 407223739 /nfs/dbraw/zinc/22/37/39/407223739.db2.gz QPLRTCQSJVMUPN-KBPBESRZSA-N 1 0 322.206 1.840 50 30 DDEARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)c1cc(F)cc(C#N)c1 ZINC000067947723 407291160 /nfs/dbraw/zinc/29/11/60/407291160.db2.gz MFYZDOIBLFWPOR-MRXNPFEDSA-N 1 0 319.380 1.880 50 30 DDEARO C=CCn1c(SCC(=O)NCC)nnc1C1CC[NH2+]CC1 ZINC000426443047 419471624 /nfs/dbraw/zinc/47/16/24/419471624.db2.gz SCSHRLWOWGOVLR-UHFFFAOYSA-N 1 0 309.439 1.159 50 30 DDEARO C[C@H]([NH2+]CC(=O)Nc1sccc1C#N)[C@H](C)n1cccn1 ZINC000084139638 483991639 /nfs/dbraw/zinc/99/16/39/483991639.db2.gz RUYHEVSRHOCXAQ-QWRGUYRKSA-N 1 0 303.391 1.994 50 30 DDEARO CC[NH+]=C(NCc1ccccc1CN1CCOCC1)NC1CC1 ZINC000095948136 696603466 /nfs/dbraw/zinc/60/34/66/696603466.db2.gz XDJUCQIMUCCVAX-UHFFFAOYSA-N 1 0 316.449 1.736 50 30 DDEARO CN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000002063947 180908670 /nfs/dbraw/zinc/90/86/70/180908670.db2.gz FCXGGNZYMMJMPG-UHFFFAOYSA-O 1 0 301.326 1.587 50 30 DDEARO Cc1c(C[NH2+][C@H]2CCN(C(=O)C3CC3)C[C@@H]2C)cc(C#N)n1C ZINC000076057876 353394715 /nfs/dbraw/zinc/39/47/15/353394715.db2.gz QJAPLASJNZDTHI-SJCJKPOMSA-N 1 0 314.433 1.942 50 30 DDEARO N#CCc1cccc(C(=O)N2CC[NH+]([C@H]3CCC[C@@H]3O)CC2)c1 ZINC000075606320 353371501 /nfs/dbraw/zinc/37/15/01/353371501.db2.gz WHCSRHZZPCSSIM-IRXDYDNUSA-N 1 0 313.401 1.424 50 30 DDEARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](Cc3cccc(C#N)c3)C2)C1=O ZINC000084597399 353724845 /nfs/dbraw/zinc/72/48/45/353724845.db2.gz HPBLTOOZOIBLLQ-QGZVFWFLSA-N 1 0 312.373 1.463 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(O)cc1 ZINC000019923273 182165174 /nfs/dbraw/zinc/16/51/74/182165174.db2.gz XZRSYQCFTDHLTR-HNNXBMFYSA-N 1 0 318.373 1.628 50 30 DDEARO CCC[NH+]1CCC(CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000058265317 184096161 /nfs/dbraw/zinc/09/61/61/184096161.db2.gz GESCWRKRGDYPRG-UHFFFAOYSA-N 1 0 321.446 1.959 50 30 DDEARO N#Cc1ccccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1 ZINC000222773752 407560691 /nfs/dbraw/zinc/56/06/91/407560691.db2.gz BXDRAABABXLKIH-UHFFFAOYSA-N 1 0 313.401 1.931 50 30 DDEARO Cc1nnc(N(C)CCCN2CC[NH+](C)CC2)c(C#N)c1C ZINC000069743010 406765905 /nfs/dbraw/zinc/76/59/05/406765905.db2.gz YUHPCTGQQZTKIE-UHFFFAOYSA-N 1 0 302.426 1.039 50 30 DDEARO Cc1cc(C)n(C[C@H]2CCC[N@H+]2CC(=O)N(C)CCC#N)n1 ZINC000070003749 406800426 /nfs/dbraw/zinc/80/04/26/406800426.db2.gz YGXKVZNVTKZCOP-OAHLLOKOSA-N 1 0 303.410 1.336 50 30 DDEARO CC[N@@H+]1CCC[C@H]1CN1CC(=O)C(c2nc(C)c(C)s2)=C1N ZINC000013690300 406866278 /nfs/dbraw/zinc/86/62/78/406866278.db2.gz DWGGNLPSJSSYIE-LBPRGKRZSA-N 1 0 320.462 1.756 50 30 DDEARO C[NH+]1CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1 ZINC000095996864 407223065 /nfs/dbraw/zinc/22/30/65/407223065.db2.gz OUCDIYPKXGRTSL-TZMCWYRMSA-N 1 0 308.426 1.429 50 30 DDEARO C=CCC[C@H](O)C[NH+]1CCN(C2(C(N)=O)CCCCC2)CC1 ZINC000096473620 407270412 /nfs/dbraw/zinc/27/04/12/407270412.db2.gz VMVJKXDUSBHICZ-HNNXBMFYSA-N 1 0 309.454 1.119 50 30 DDEARO C=CCc1cc(C[NH+]2CCC(NS(C)(=O)=O)CC2)ccc1O ZINC000067692764 407280752 /nfs/dbraw/zinc/28/07/52/407280752.db2.gz FPIDKKCHSUNTKY-UHFFFAOYSA-N 1 0 324.446 1.634 50 30 DDEARO CN(C)C(=[NH+]Cc1cnc(N2CCOCC2)c(F)c1)N(C)C ZINC000184874638 408709872 /nfs/dbraw/zinc/70/98/72/408709872.db2.gz FFZWKYOZUWEIPN-UHFFFAOYSA-N 1 0 309.389 1.037 50 30 DDEARO Cc1cc(C)n(-c2ccc(C[NH+]=C(N(C)C)N(C)C)cn2)n1 ZINC000252488213 408798157 /nfs/dbraw/zinc/79/81/57/408798157.db2.gz INPCKXMMKGWIBA-UHFFFAOYSA-N 1 0 300.410 1.863 50 30 DDEARO C[C@@H]1CCC[N@H+](CCNC(=O)N2CCn3nc(C#N)cc3C2)C1 ZINC000534664269 334323231 /nfs/dbraw/zinc/32/32/31/334323231.db2.gz LLEMZZSRCSINFH-CYBMUJFWSA-N 1 0 316.409 1.012 50 30 DDEARO Cc1cccc(S(=O)(=O)N(C)CC[C@@H]([NH3+])C(C)C)c1C#N ZINC000097234924 337382503 /nfs/dbraw/zinc/38/25/03/337382503.db2.gz CZCCBOZCJUJYNB-CQSZACIVSA-N 1 0 309.435 1.861 50 30 DDEARO C#CCCC1(CCC(=O)N2CCOC3(CC[NH+](C)CC3)C2)N=N1 ZINC000952882657 775639858 /nfs/dbraw/zinc/63/98/58/775639858.db2.gz WRMIHFLOYNQLJD-UHFFFAOYSA-N 1 0 318.421 1.665 50 30 DDEARO C#CCCC1(CCC(=O)N2CCC([N@H+](C)CCO)CC2)N=N1 ZINC000952882392 775640508 /nfs/dbraw/zinc/64/05/08/775640508.db2.gz QLTOGQIERJDVQW-UHFFFAOYSA-N 1 0 306.410 1.257 50 30 DDEARO CCO[C@H](CC[NH+](C)C)CNC(=O)c1ccc(C#N)c(C)n1 ZINC000079056946 185150982 /nfs/dbraw/zinc/15/09/82/185150982.db2.gz LGAIHFQZWCZFBC-CQSZACIVSA-N 1 0 304.394 1.348 50 30 DDEARO Cn1cc(CN2CCC([N@@H+]3CCC[C@H](O)C3)CC2)cc1C#N ZINC000072428486 191161515 /nfs/dbraw/zinc/16/15/15/191161515.db2.gz KBZVABNODVUCQU-KRWDZBQOSA-N 1 0 302.422 1.318 50 30 DDEARO C[NH+]=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1 ZINC000075611917 353372088 /nfs/dbraw/zinc/37/20/88/353372088.db2.gz YYCYRZCLRQHCEI-UHFFFAOYSA-N 1 0 302.426 1.507 50 30 DDEARO COc1ccc(C2(CNC(=[NH2+])N3CCOCC3)CCC2)cc1 ZINC000097371841 353919091 /nfs/dbraw/zinc/91/90/91/353919091.db2.gz YYCDUUNBWUTTDT-UHFFFAOYSA-N 1 0 303.406 1.764 50 30 DDEARO C#CCN1CC[NH+](CC2CCN(C(=O)C(C)(C)C)CC2)CC1 ZINC000161167652 354242519 /nfs/dbraw/zinc/24/25/19/354242519.db2.gz JXILBIXOUKVLTQ-UHFFFAOYSA-N 1 0 305.466 1.522 50 30 DDEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(Cl)c2)n1 ZINC000018058888 182091375 /nfs/dbraw/zinc/09/13/75/182091375.db2.gz JVFOYKQPDDBBMW-UHFFFAOYSA-N 1 0 307.741 1.628 50 30 DDEARO Cn1ccc(C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)cc1=O ZINC000065502649 184356360 /nfs/dbraw/zinc/35/63/60/184356360.db2.gz KAHQCVLWDMSQCU-HNNXBMFYSA-N 1 0 323.400 1.586 50 30 DDEARO C#CCN1CCCC[C@H]1C(=O)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000071886426 406862500 /nfs/dbraw/zinc/86/25/00/406862500.db2.gz SMHYKYFBDQUIMX-IRXDYDNUSA-N 1 0 303.450 1.561 50 30 DDEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C)cc2C)n1 ZINC000013536252 406862618 /nfs/dbraw/zinc/86/26/18/406862618.db2.gz DIQXSQBRJVYNJI-UHFFFAOYSA-N 1 0 301.350 1.591 50 30 DDEARO C[C@H]1CNC(=O)CC[N@@H+]1Cc1ccc(C#CC(C)(C)O)cc1 ZINC000065385535 407243319 /nfs/dbraw/zinc/24/33/19/407243319.db2.gz NJLLABBMATZNCX-AWEZNQCLSA-N 1 0 300.402 1.519 50 30 DDEARO C[C@H]1CN(C(C)(C)CNC(=[NH2+])NCc2ccco2)C[C@H](C)O1 ZINC000065503103 407244213 /nfs/dbraw/zinc/24/42/13/407244213.db2.gz SXLCTBVODLRAEE-STQMWFEESA-N 1 0 308.426 1.572 50 30 DDEARO CC[C@H](CO)[NH+]1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000097144989 407282839 /nfs/dbraw/zinc/28/28/39/407282839.db2.gz FSCRKLJYTPOECW-CYBMUJFWSA-N 1 0 304.350 1.359 50 30 DDEARO Cc1cc(C[N@@H+]2CC[C@@H](CNC(=O)c3ccc(C#N)cc3)C2)[nH]n1 ZINC000067804655 407285307 /nfs/dbraw/zinc/28/53/07/407285307.db2.gz HWQGIFYBADWNRD-HNNXBMFYSA-N 1 0 323.400 1.842 50 30 DDEARO N#Cc1ccccc1C(=O)N1CC[N@H+](CC2CC2)[C@H](CCO)C1 ZINC000220069199 407538093 /nfs/dbraw/zinc/53/80/93/407538093.db2.gz SWAJFWPQAVEOML-MRXNPFEDSA-N 1 0 313.401 1.477 50 30 DDEARO C=CCC[NH+]1CCC(NC(=O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000328593383 418606067 /nfs/dbraw/zinc/60/60/67/418606067.db2.gz MKMZHTFKQJALEP-UHFFFAOYSA-N 1 0 307.354 1.788 50 30 DDEARO COc1cc(C(=O)N2CCC[C@](C)(C#N)C2)ccc1OCC[NH3+] ZINC000426369398 228563443 /nfs/dbraw/zinc/56/34/43/228563443.db2.gz TXOZWAWLFSNGTQ-QGZVFWFLSA-N 1 0 317.389 1.799 50 30 DDEARO C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H]1C[C@H]([NH3+])CN1C ZINC000067935214 518784273 /nfs/dbraw/zinc/78/42/73/518784273.db2.gz OZLFMZLKQBGMPX-HOCLYGCPSA-N 1 0 303.406 1.241 50 30 DDEARO C=C(C)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000012459453 696049978 /nfs/dbraw/zinc/04/99/78/696049978.db2.gz OFZWEHHJTLVMID-OAHLLOKOSA-N 1 0 307.438 1.450 50 30 DDEARO CCOc1ncccc1CNC(NCC(=O)NC(C)(C)C)=[NH+]C ZINC000095959892 696603363 /nfs/dbraw/zinc/60/33/63/696603363.db2.gz RRSQVOOCKNHLML-UHFFFAOYSA-N 1 0 321.425 1.060 50 30 DDEARO Cc1nc(C#N)cc(N2CCC[C@H](C[NH+]3CCOCC3)C2)n1 ZINC000585132968 771965656 /nfs/dbraw/zinc/96/56/56/771965656.db2.gz KULNOFRSGMVWOB-CQSZACIVSA-N 1 0 301.394 1.205 50 30 DDEARO C[C@@H]1C[C@@H]1[NH+]=C(NCCc1cccs1)NCC(=O)N(C)C ZINC000080381428 192153546 /nfs/dbraw/zinc/15/35/46/192153546.db2.gz ILFBWPRTVJUKRD-YPMHNXCESA-N 1 0 308.451 1.322 50 30 DDEARO CC(C)CCC[C@H](C)NC(=[NH2+])NCc1nnc2n1CCOC2 ZINC000252497212 354384246 /nfs/dbraw/zinc/38/42/46/354384246.db2.gz QBOYRUGIJSTEQP-LBPRGKRZSA-N 1 0 308.430 1.427 50 30 DDEARO N#Cc1cccnc1N1CCN(CC[N@@H+]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000244691927 283218053 /nfs/dbraw/zinc/21/80/53/283218053.db2.gz JLMCXEZBNXFZIX-DOTOQJQBSA-N 1 0 311.433 1.560 50 30 DDEARO N#Cc1cccc(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)c1 ZINC000016340150 182041307 /nfs/dbraw/zinc/04/13/07/182041307.db2.gz ZZJDRMLTPNIVAL-UHFFFAOYSA-N 1 0 313.401 1.629 50 30 DDEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000069304523 406695369 /nfs/dbraw/zinc/69/53/69/406695369.db2.gz MHAWLLNZJAKBRG-XJKSGUPXSA-N 1 0 309.410 1.126 50 30 DDEARO CCOC(=O)C(C(=O)OCC)[C@@H](C)C#CC[NH+]1CCCCC1 ZINC000002955850 406707068 /nfs/dbraw/zinc/70/70/68/406707068.db2.gz YTWOTOVXWQUSFF-AWEZNQCLSA-N 1 0 309.406 1.854 50 30 DDEARO C#CCC(CC#CC[NH+](CC)CC)(C(=O)OCC)C(=O)OCC ZINC000002944979 406708388 /nfs/dbraw/zinc/70/83/88/406708388.db2.gz SYVYWPXCTILRMF-UHFFFAOYSA-N 1 0 321.417 1.858 50 30 DDEARO N#Cc1cnn2cc(C[NH2+]CCOc3cccc(F)c3)cnc12 ZINC000069442781 406711453 /nfs/dbraw/zinc/71/14/53/406711453.db2.gz WMETVZNZPGMLQT-UHFFFAOYSA-N 1 0 311.320 1.909 50 30 DDEARO Cc1cnn(C[C@@H](C)[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)c1 ZINC000069810337 406774565 /nfs/dbraw/zinc/77/45/65/406774565.db2.gz VZTCECHRKCNKLD-GDBMZVCRSA-N 1 0 314.389 1.481 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)NCC[C@H]1CCC[NH2+]C1 ZINC000070430981 406815567 /nfs/dbraw/zinc/81/55/67/406815567.db2.gz LHVQJXUIRIPWCR-CYBMUJFWSA-N 1 0 307.419 1.535 50 30 DDEARO CCOc1ccc(NC(=[NH2+])Nc2nc(C)c(C)c(=O)[nH]2)cc1 ZINC000013124907 406859921 /nfs/dbraw/zinc/85/99/21/406859921.db2.gz AWBPXODYFTUSHX-UHFFFAOYSA-N 1 0 301.350 1.844 50 30 DDEARO C=CC[NH+]=C(NCC(=O)NC1CCCCC1)NCc1ccco1 ZINC000071804038 406844003 /nfs/dbraw/zinc/84/40/03/406844003.db2.gz QNSLDKDJXBRHCC-UHFFFAOYSA-N 1 0 318.421 1.950 50 30 DDEARO CC(=O)N1CCC[N@H+](CCC(=O)Nc2sccc2C#N)CC1 ZINC000027564913 406911582 /nfs/dbraw/zinc/91/15/82/406911582.db2.gz VTBPXFARFVFQOU-UHFFFAOYSA-N 1 0 320.418 1.503 50 30 DDEARO COc1cccc(C[NH+]2CCN(c3ccc(C#N)cn3)CC2)c1O ZINC000065404770 407243661 /nfs/dbraw/zinc/24/36/61/407243661.db2.gz HCFRNCJMNLQDIU-UHFFFAOYSA-N 1 0 324.384 1.990 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1C(F)(F)F ZINC000237986641 407863013 /nfs/dbraw/zinc/86/30/13/407863013.db2.gz OPBCYVOWUIKMCS-SECBINFHSA-N 1 0 319.308 1.299 50 30 DDEARO CN(C)C(=[NH+]C[C@H](c1cccc(F)c1)N1CCOCC1)N(C)C ZINC000252490387 408798693 /nfs/dbraw/zinc/79/86/93/408798693.db2.gz KSHBDFOODGXHDG-MRXNPFEDSA-N 1 0 322.428 1.678 50 30 DDEARO C[C@@H]1C[NH+](C[C@H]2CCCN2c2ccc(C#N)nn2)C[C@@H](C)O1 ZINC000195570840 278769828 /nfs/dbraw/zinc/76/98/28/278769828.db2.gz XTDACOAFDRCFFX-UMVBOHGHSA-N 1 0 301.394 1.426 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCC)Cc1ccc(OC)c(OC)c1 ZINC000036095985 518308126 /nfs/dbraw/zinc/30/81/26/518308126.db2.gz QTFJMGYYQIQPFX-MRXNPFEDSA-N 1 0 321.417 1.927 50 30 DDEARO C[NH+](C)[C@@H]1CCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 ZINC000074736870 185015269 /nfs/dbraw/zinc/01/52/69/185015269.db2.gz XNKQCUBEXCQLFG-OAHLLOKOSA-N 1 0 316.405 1.673 50 30 DDEARO C[C@H](C(=O)N(C)CCC#N)N1CC[C@H](C[NH+]2CCCCC2)C1 ZINC000083888312 192389199 /nfs/dbraw/zinc/38/91/99/192389199.db2.gz RXCBKCLHBHJKCV-HZPDHXFCSA-N 1 0 306.454 1.555 50 30 DDEARO Cn1nc2c(cc1=O)C[N@@H+](CCCOc1ccc(C#N)cc1)CC2 ZINC000072302388 191115903 /nfs/dbraw/zinc/11/59/03/191115903.db2.gz CVRZOYDNYCNLNN-UHFFFAOYSA-N 1 0 324.384 1.479 50 30 DDEARO CN(C)C(=O)CNC(=[NH+]CC1CCC1)N1CCC2(CCC2)C1 ZINC000097377134 353919700 /nfs/dbraw/zinc/91/97/00/353919700.db2.gz GUKFMUHHRBVSAL-UHFFFAOYSA-N 1 0 306.454 1.696 50 30 DDEARO O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc2ccccc2c1 ZINC000019319379 182115171 /nfs/dbraw/zinc/11/51/71/182115171.db2.gz SXRVHCMJTYIFHH-UHFFFAOYSA-N 1 0 309.393 1.531 50 30 DDEARO CNC(NC[C@@H](O)COc1cccc(Cl)c1Cl)=[NH+]C ZINC000058366281 184109525 /nfs/dbraw/zinc/10/95/25/184109525.db2.gz QTOOXZRTCOALSI-MRVPVSSYSA-N 1 0 306.193 1.528 50 30 DDEARO Cc1c([C@H](C)[NH2+]C[C@H](O)COc2ccc(C#N)cc2)cnn1C ZINC000065554444 184365441 /nfs/dbraw/zinc/36/54/41/184365441.db2.gz PJLGDLDCPMMEPL-WFASDCNBSA-N 1 0 314.389 1.691 50 30 DDEARO Cn1ccc(C[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)cc1=O ZINC000065502643 184356051 /nfs/dbraw/zinc/35/60/51/184356051.db2.gz KAHQCVLWDMSQCU-OAHLLOKOSA-N 1 0 323.400 1.586 50 30 DDEARO COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000022146496 406888559 /nfs/dbraw/zinc/88/85/59/406888559.db2.gz RWJOTXLDDPCGSP-HNNXBMFYSA-N 1 0 318.373 1.541 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccccc1C ZINC000036099939 406975528 /nfs/dbraw/zinc/97/55/28/406975528.db2.gz TWAMPXUXMLVYCE-GOSISDBHSA-N 1 0 305.418 1.844 50 30 DDEARO C[N@@H+]1CCO[C@H]2CN(c3ccc(Br)cc3C#N)C[C@H]21 ZINC000230213892 407684429 /nfs/dbraw/zinc/68/44/29/407684429.db2.gz QPLRTCQSJVMUPN-KGLIPLIRSA-N 1 0 322.206 1.840 50 30 DDEARO C[C@H]1C[N@H+](CCOc2ccc(C#N)cc2)C[C@@H]1N1CCOCC1 ZINC000177273604 408566843 /nfs/dbraw/zinc/56/68/43/408566843.db2.gz NEKRUBZXDMHRFW-YJBOKZPZSA-N 1 0 315.417 1.590 50 30 DDEARO C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)c1cnccc1C#N ZINC000332401824 410127438 /nfs/dbraw/zinc/12/74/38/410127438.db2.gz UFIWYXBDYBDKHL-CYBMUJFWSA-N 1 0 314.389 1.279 50 30 DDEARO Cc1c(C[NH2+][C@H]2CCCN(c3ncccn3)C2)cc(C#N)n1C ZINC000044973834 418435116 /nfs/dbraw/zinc/43/51/16/418435116.db2.gz VYEUVNNXHCNFGD-HNNXBMFYSA-N 1 0 310.405 1.754 50 30 DDEARO C=CCn1c(S[C@H](C)C(=O)NC)nnc1C1CC[NH2+]CC1 ZINC000426661926 419528617 /nfs/dbraw/zinc/52/86/17/419528617.db2.gz BRHXJRITEXDGEJ-SNVBAGLBSA-N 1 0 309.439 1.158 50 30 DDEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]CCCO)C(=O)O[C@@H]1C2 ZINC000012867790 300870609 /nfs/dbraw/zinc/87/06/09/300870609.db2.gz SHTWMNOBENSPNY-LMWURNKKSA-N 1 0 323.433 1.485 50 30 DDEARO C=CCNc1ccccc1C(=O)NCC[N@H+]1CCCC[C@H]1CO ZINC000055211493 518961011 /nfs/dbraw/zinc/96/10/11/518961011.db2.gz JQNGKJFIAJHVBD-HNNXBMFYSA-N 1 0 317.433 1.861 50 30 DDEARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)NCCC#N ZINC000027365213 526040997 /nfs/dbraw/zinc/04/09/97/526040997.db2.gz XBWIGNWUNFPDJE-CYBMUJFWSA-N 1 0 312.377 1.290 50 30 DDEARO C[NH+]=C(NCC[C@@H]1CCCO1)NC[C@H]1COc2ccccc2O1 ZINC000073713524 696406718 /nfs/dbraw/zinc/40/67/18/696406718.db2.gz WHMKVJIDAHIKSV-KBPBESRZSA-N 1 0 319.405 1.561 50 30 DDEARO CC[NH+]=C(NCCn1cccc1)NCC1(SC)CCOCC1 ZINC000095975398 696603484 /nfs/dbraw/zinc/60/34/84/696603484.db2.gz LCAQUKJEGHFKJP-UHFFFAOYSA-N 1 0 324.494 1.955 50 30 DDEARO CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)N1CC[C@@](F)(CO)C1 ZINC000328710947 539298673 /nfs/dbraw/zinc/29/86/73/539298673.db2.gz REJNMCUKDZQWDD-HIFRSBDPSA-N 1 0 301.406 1.427 50 30 DDEARO N#Cc1ccc(N2CC[NH+](C[C@H](O)c3ccccc3)CC2)cn1 ZINC000267368035 206015223 /nfs/dbraw/zinc/01/52/23/206015223.db2.gz JHHZNGIBCYUWON-SFHVURJKSA-N 1 0 308.385 1.809 50 30 DDEARO Cc1cc(N2CC[C@@H](CNc3ncccc3C#N)C2)nc(N)[nH+]1 ZINC000065474170 184351281 /nfs/dbraw/zinc/35/12/81/184351281.db2.gz KUEUXKZROBBOMX-LBPRGKRZSA-N 1 0 309.377 1.572 50 30 DDEARO COc1ccccc1CNC(=[NH2+])NC[C@H](O)c1cccc(F)c1 ZINC000072272529 406877357 /nfs/dbraw/zinc/87/73/57/406877357.db2.gz CYZAENLVZAINNA-HNNXBMFYSA-N 1 0 317.364 1.972 50 30 DDEARO C[N@H+](CCN1C(=O)NC(C)(C)C1=O)Cc1cccc(C#N)c1 ZINC000026331424 406903399 /nfs/dbraw/zinc/90/33/99/406903399.db2.gz OOXAIXIQEZZZAO-UHFFFAOYSA-N 1 0 300.362 1.320 50 30 DDEARO C=CCNC(NCc1ccc(C(=O)N(C)C)cc1)=[NH+]CCOC ZINC000071804060 406845320 /nfs/dbraw/zinc/84/53/20/406845320.db2.gz NKDILPFFZLMYGZ-UHFFFAOYSA-N 1 0 318.421 1.256 50 30 DDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000247693298 408504229 /nfs/dbraw/zinc/50/42/29/408504229.db2.gz XOPMWJUOSCYIPO-NXHRZFHOSA-N 1 0 316.401 1.941 50 30 DDEARO C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(C)=O ZINC000248258909 408545748 /nfs/dbraw/zinc/54/57/48/408545748.db2.gz PRIFQNVNHBYBSV-DLBZAZTESA-N 1 0 321.465 1.886 50 30 DDEARO COCC[N@@H+]1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1 ZINC000299527713 229183229 /nfs/dbraw/zinc/18/32/29/229183229.db2.gz BHHUUHLFBGOECG-UHFFFAOYSA-N 1 0 301.390 1.281 50 30 DDEARO COc1ccccc1N(CCC#N)C[C@@]1(O)CCC[N@H+](C)C1 ZINC000057279839 295366728 /nfs/dbraw/zinc/36/67/28/295366728.db2.gz CHLAWWRFTNYIBI-QGZVFWFLSA-N 1 0 303.406 1.872 50 30 DDEARO CNC(=O)[C@@]1(C)CCC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000670453130 484840591 /nfs/dbraw/zinc/84/05/91/484840591.db2.gz KHFGTPPEMQPUDT-SFHVURJKSA-N 1 0 300.402 1.379 50 30 DDEARO c1ccc(CNC(NCCN2CCOCC2)=[NH+]C2CC2)cc1 ZINC000095350504 696602790 /nfs/dbraw/zinc/60/27/90/696602790.db2.gz TTYZHSUCDAVVSV-UHFFFAOYSA-N 1 0 302.422 1.216 50 30 DDEARO C=CCOc1ccccc1C(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCN1C ZINC000585130250 771962538 /nfs/dbraw/zinc/96/25/38/771962538.db2.gz LENIWPSAKWNBHF-ZBFHGGJFSA-N 1 0 317.433 1.616 50 30 DDEARO C#CCCC1(CCC(=O)N2CCOC[C@H]2[C@@H]2CCC[N@H+]2C)N=N1 ZINC000952880002 775631350 /nfs/dbraw/zinc/63/13/50/775631350.db2.gz IRVMKCYJSSKYEN-GJZGRUSLSA-N 1 0 318.421 1.664 50 30 DDEARO C#CCCCCNC1=[NH+]C[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 ZINC000097014409 185397173 /nfs/dbraw/zinc/39/71/73/185397173.db2.gz ZJZNTTWMTNMBLS-CQSZACIVSA-N 1 0 320.437 1.670 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H](C)C2(C)CC2)CC1 ZINC000110705507 353962909 /nfs/dbraw/zinc/96/29/09/353962909.db2.gz IQSVDOVYUGGYPF-HZPDHXFCSA-N 1 0 320.481 1.799 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C(C)C)C2CC2)CC1 ZINC000091539079 193070421 /nfs/dbraw/zinc/07/04/21/193070421.db2.gz VGSNDGPKRFIOHK-INIZCTEOSA-N 1 0 306.454 1.552 50 30 DDEARO COc1cncc(N2CC[NH+](CC(C)(C)CCC#N)CC2)n1 ZINC000093477560 193256710 /nfs/dbraw/zinc/25/67/10/193256710.db2.gz IFUADOWIFBVRTD-UHFFFAOYSA-N 1 0 303.410 1.937 50 30 DDEARO N#Cc1cccc(OCC[NH2+][C@@H]2CCCN(c3cccnn3)C2)c1 ZINC000069925566 406790344 /nfs/dbraw/zinc/79/03/44/406790344.db2.gz CYMJNCIXUKCBKW-MRXNPFEDSA-N 1 0 323.400 1.986 50 30 DDEARO C[NH+]=C(NCc1ccnc(N2CCOCC2)c1)NC1CCCC1 ZINC000072271930 406877232 /nfs/dbraw/zinc/87/72/32/406877232.db2.gz CXSRVHKFDCYPMI-UHFFFAOYSA-N 1 0 317.437 1.526 50 30 DDEARO C[C@H](C(=O)NC1CC1)N1CCN(Cc2ccccc2C#N)CC1 ZINC000022591112 406890997 /nfs/dbraw/zinc/89/09/97/406890997.db2.gz MZCDXNZKIIVIPL-CQSZACIVSA-N 1 0 312.417 1.343 50 30 DDEARO COCCNC(NCCCc1nc2ccccc2[nH]1)=[NH+]C1CC1 ZINC000071804054 406845476 /nfs/dbraw/zinc/84/54/76/406845476.db2.gz HGKCWWUJVGNSHZ-UHFFFAOYSA-N 1 0 315.421 1.840 50 30 DDEARO C[C@H](C#N)CNC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000096427210 407265080 /nfs/dbraw/zinc/26/50/80/407265080.db2.gz ISZMYCSCUWPPNL-CQSZACIVSA-N 1 0 300.406 1.323 50 30 DDEARO C=CC[N@@H+](C)C[C@]1(O)CCCN(Cc2cccc(OC)c2)C1=O ZINC000067724432 407281429 /nfs/dbraw/zinc/28/14/29/407281429.db2.gz QJXBWBFUYZNRJP-GOSISDBHSA-N 1 0 318.417 1.667 50 30 DDEARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000106911723 407366526 /nfs/dbraw/zinc/36/65/26/407366526.db2.gz NLHJDHKQKKXWFP-BBRMVZONSA-N 1 0 319.430 1.557 50 30 DDEARO C#CCOc1cc(CNC(=O)[C@]2(C)CCC[NH2+]2)ccc1OC ZINC000170593116 407446800 /nfs/dbraw/zinc/44/68/00/407446800.db2.gz ZEUMDKOSOQXCBY-KRWDZBQOSA-N 1 0 302.374 1.466 50 30 DDEARO C=CCn1c(C[NH2+]C)nnc1Sc1cc(C)nc(NC)n1 ZINC000534634946 416507831 /nfs/dbraw/zinc/50/78/31/416507831.db2.gz WIDCOLAQGVQBBR-UHFFFAOYSA-N 1 0 305.411 1.475 50 30 DDEARO CNC(NCc1ccc(OCC(F)(F)F)c(OC)c1)=[NH+]C ZINC000253416633 222249427 /nfs/dbraw/zinc/24/94/27/222249427.db2.gz VOTXQPQSLMOSQQ-UHFFFAOYSA-N 1 0 305.300 1.931 50 30 DDEARO CCNC(NC[C@@H](c1cccnc1)N1CCOCC1)=[NH+]CC ZINC000195529786 278166557 /nfs/dbraw/zinc/16/65/57/278166557.db2.gz BXIDEPZKPZTECA-HNNXBMFYSA-N 1 0 305.426 1.030 50 30 DDEARO C=CCn1c(C[NH3+])nnc1Sc1cc(C)nc(N(C)C)n1 ZINC000534629934 334305197 /nfs/dbraw/zinc/30/51/97/334305197.db2.gz IZWUIYFZCQHZIG-UHFFFAOYSA-N 1 0 305.411 1.238 50 30 DDEARO C=C(C)CNC(=O)NCc1ccc(N2CC[NH+](CC)CC2)nc1 ZINC000156750047 337383353 /nfs/dbraw/zinc/38/33/53/337383353.db2.gz XJZGHFAJKXLTJS-UHFFFAOYSA-N 1 0 317.437 1.599 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCC)Cc1ccc(OC)c(OC)c1 ZINC000036095984 518296546 /nfs/dbraw/zinc/29/65/46/518296546.db2.gz QTFJMGYYQIQPFX-INIZCTEOSA-N 1 0 321.417 1.927 50 30 DDEARO CC(C)N1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1ccccc1 ZINC000005006247 181189075 /nfs/dbraw/zinc/18/90/75/181189075.db2.gz HQILJJGMSPTRIL-QGZVFWFLSA-O 1 0 310.377 1.905 50 30 DDEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](CCN2CCCC2=O)C1 ZINC000065477985 184352731 /nfs/dbraw/zinc/35/27/31/184352731.db2.gz NCYZGRUMNCSYHZ-CQSZACIVSA-N 1 0 313.405 1.309 50 30 DDEARO CCC#CCn1nc([C@@H]2CCC[NH2+]C2)n(-c2ccccc2)c1=O ZINC000067740058 184483776 /nfs/dbraw/zinc/48/37/76/184483776.db2.gz BBYLWOOKDBUSQZ-OAHLLOKOSA-N 1 0 310.401 1.914 50 30 DDEARO C=CC[N@H+]1CCC[C@H]1CNC(=O)c1cc2n[nH]nc2cc1OC ZINC000002001364 406680366 /nfs/dbraw/zinc/68/03/66/406680366.db2.gz KSEYRUGYKHXGFW-NSHDSACASA-N 1 0 315.377 1.347 50 30 world DDEARO CCOCC[N@@H+]1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1CC ZINC000069697949 406757635 /nfs/dbraw/zinc/75/76/35/406757635.db2.gz ZNNFHQXRBBCPRX-HNNXBMFYSA-N 1 0 317.437 1.902 50 30 DDEARO NS(=O)(=O)c1ccc(CC[NH2+]CC#Cc2ccccc2)cc1 ZINC000004843305 406729652 /nfs/dbraw/zinc/72/96/52/406729652.db2.gz PUIBJWFDZPNEMM-UHFFFAOYSA-N 1 0 314.410 1.518 50 30 DDEARO C[C@@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000070173622 406810112 /nfs/dbraw/zinc/81/01/12/406810112.db2.gz QUKGIGREXDAKEE-IUODEOHRSA-N 1 0 307.419 1.447 50 30 DDEARO N#CC1(NC(=O)CSc2nc(N)cc(N)[nH+]2)CCCCCC1 ZINC000012521611 406846716 /nfs/dbraw/zinc/84/67/16/406846716.db2.gz LURZZTZPDULJGB-UHFFFAOYSA-N 1 0 320.422 1.466 50 30 DDEARO CC[C@H]1CN(CCOc2ccc(C#N)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000075129399 406923575 /nfs/dbraw/zinc/92/35/75/406923575.db2.gz BJUDDYXICWJFFD-WBVHZDCISA-N 1 0 317.433 1.714 50 30 DDEARO CN(C)C(=O)CN1CCC[N@H+](Cc2cccc(C#N)c2)CC1 ZINC000095349809 407207058 /nfs/dbraw/zinc/20/70/58/407207058.db2.gz KTRNOIBRHUURNN-UHFFFAOYSA-N 1 0 300.406 1.154 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@H](c2nnc(Cn3cccn3)n2C)C1 ZINC000095372443 407211229 /nfs/dbraw/zinc/21/12/29/407211229.db2.gz BYRSTNUVFQCBGZ-HNNXBMFYSA-N 1 0 312.421 1.653 50 30 DDEARO C[N@@H+]1CCO[C@@H]2CN(c3ccc(Br)cc3C#N)C[C@@H]21 ZINC000096008518 407223655 /nfs/dbraw/zinc/22/36/55/407223655.db2.gz QPLRTCQSJVMUPN-UONOGXRCSA-N 1 0 322.206 1.840 50 30 DDEARO C[C@H](C[NH+]1C[C@H](C)C[C@@H](C)C1)NS(=O)(=O)CCCC#N ZINC000096470359 407269890 /nfs/dbraw/zinc/26/98/90/407269890.db2.gz OJIPSSBNVRHKET-MGPQQGTHSA-N 1 0 301.456 1.576 50 30 DDEARO C=C[C@@H](C)NC(=O)NCc1ccccc1C[N@@H+]1CC[C@H](O)C1 ZINC000097081452 407278404 /nfs/dbraw/zinc/27/84/04/407278404.db2.gz PYPDCHAWWZXLKI-CJNGLKHVSA-N 1 0 303.406 1.627 50 30 DDEARO CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906103 407365809 /nfs/dbraw/zinc/36/58/09/407365809.db2.gz QSORTSHQZKWJIH-SMDDNHRTSA-N 1 0 303.410 1.247 50 30 DDEARO CN1CCN(Cc2ccc(-c3ccccc3C#N)o2)C[C@@H]1CO ZINC000215199302 407479677 /nfs/dbraw/zinc/47/96/77/407479677.db2.gz LSCJZXUIMMTNII-OAHLLOKOSA-N 1 0 311.385 1.927 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000246763504 408335927 /nfs/dbraw/zinc/33/59/27/408335927.db2.gz NZALXFSUCJEWQU-AWEZNQCLSA-N 1 0 305.403 1.335 50 30 DDEARO CC[NH+]=C(NC[C@@H]1CCC[C@H]1O)N(C)CCC1CCOCC1 ZINC000195546217 222204718 /nfs/dbraw/zinc/20/47/18/222204718.db2.gz ASTQPXXXVKYQIC-JKSUJKDBSA-N 1 0 311.470 1.861 50 30 DDEARO CCC(=O)N1CC[C@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@H](C)C1 ZINC000084718242 483999110 /nfs/dbraw/zinc/99/91/10/483999110.db2.gz ZRRCVHFTWGAMHH-WBMJQRKESA-N 1 0 302.422 1.942 50 30 DDEARO C=CC[NH+]=C(NCCNS(C)(=O)=O)N[C@@H](C)c1ccccc1 ZINC000078751821 696455235 /nfs/dbraw/zinc/45/52/35/696455235.db2.gz LLWHMJXUEDLBLR-ZDUSSCGKSA-N 1 0 324.450 1.018 50 30 DDEARO C[C@H](NC(NCCS(C)(=O)=O)=[NH+]C1CC1)c1ccccc1 ZINC000084656429 696559438 /nfs/dbraw/zinc/55/94/38/696559438.db2.gz QAPDFKVUFRBPDV-LBPRGKRZSA-N 1 0 309.435 1.490 50 30 DDEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCO1 ZINC000047010568 282095684 /nfs/dbraw/zinc/09/56/84/282095684.db2.gz NPURDODEUQYRBP-MRXNPFEDSA-N 1 0 301.390 1.627 50 30 DDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cccc(C(=O)NC)c1 ZINC000089967879 185272328 /nfs/dbraw/zinc/27/23/28/185272328.db2.gz IASPWXRNPLCFCK-AWEZNQCLSA-N 1 0 316.401 1.937 50 30 DDEARO C[C@@H]1CCC[N@H+](CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000095407767 185356401 /nfs/dbraw/zinc/35/64/01/185356401.db2.gz LIJXSPZORBUHHL-GFCCVEGCSA-N 1 0 322.434 1.349 50 30 DDEARO CN1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1ccc(Cl)cc1 ZINC000002601704 180938420 /nfs/dbraw/zinc/93/84/20/180938420.db2.gz DMBZPWHFXNDEMH-HNNXBMFYSA-O 1 0 316.768 1.779 50 30 DDEARO N#Cc1ccc(OCC[NH2+]C2CCN([C@@H]3CCOC3)CC2)cc1 ZINC000594497461 356237631 /nfs/dbraw/zinc/23/76/31/356237631.db2.gz BQCWLUMNDWLSQZ-QGZVFWFLSA-N 1 0 315.417 1.780 50 30 DDEARO C#CC(C)(C)OC[C@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022916852 182340856 /nfs/dbraw/zinc/34/08/56/182340856.db2.gz XZGLRFRLHWTUKS-GOSISDBHSA-N 1 0 316.445 1.594 50 30 DDEARO C[N@H+](CCCN1C(=O)NC(C)(C)C1=O)Cc1ccc(C#N)cc1 ZINC000052580703 183865879 /nfs/dbraw/zinc/86/58/79/183865879.db2.gz GYNQZWZAVUHDHP-UHFFFAOYSA-N 1 0 314.389 1.711 50 30 DDEARO N#Cc1cccc(/C=C/C(=O)NCCCC[NH+]2CCOCC2)c1 ZINC000058317707 184104861 /nfs/dbraw/zinc/10/48/61/184104861.db2.gz FZKDLEBUCMYLRN-VOTSOKGWSA-N 1 0 313.401 1.800 50 30 DDEARO c1cn(CCNC(NC[C@H]2CCCO2)=[NH+]C2CCCC2)cn1 ZINC000073459820 406890404 /nfs/dbraw/zinc/89/04/04/406890404.db2.gz FLRBNTBETJSSEJ-OAHLLOKOSA-N 1 0 305.426 1.540 50 30 DDEARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000106911732 407366246 /nfs/dbraw/zinc/36/62/46/407366246.db2.gz VIQXKXXWVOMLFV-JSGCOSHPSA-N 1 0 305.403 1.415 50 30 DDEARO N#Cc1ccc(CN2CC[N@@H+](C3CCOCC3)C[C@@H](O)C2)cc1 ZINC000217577712 407503383 /nfs/dbraw/zinc/50/33/83/407503383.db2.gz HHUIOZFZJRQXTF-SFHVURJKSA-N 1 0 315.417 1.216 50 30 DDEARO CNC(NC[C@@H](c1cccc(Cl)c1)N1CCOCC1)=[NH+]C ZINC000195529883 290331794 /nfs/dbraw/zinc/33/17/94/290331794.db2.gz VVFZNHURQHSVSH-AWEZNQCLSA-N 1 0 310.829 1.508 50 30 DDEARO C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(C)=O ZINC000069738110 518591842 /nfs/dbraw/zinc/59/18/42/518591842.db2.gz PRIFQNVNHBYBSV-IRXDYDNUSA-N 1 0 321.465 1.886 50 30 DDEARO COC(=O)c1ccc(CNC(=[NH2+])Nc2ccc(OC)nc2)cc1 ZINC000069818736 522002365 /nfs/dbraw/zinc/00/23/65/522002365.db2.gz ZDPCXKALLPLQDK-UHFFFAOYSA-N 1 0 314.345 1.613 50 30 DDEARO Cc1cccc(NC(=[NH2+])NC[C@H]2CN3CCCC[C@@H]3CO2)c1 ZINC000090064944 696581409 /nfs/dbraw/zinc/58/14/09/696581409.db2.gz WFDWGPBSHUBWIZ-CVEARBPZSA-N 1 0 302.422 1.975 50 30 DDEARO CN1CCO[C@@H](CNC(NCc2ccccc2F)=[NH+]C2CC2)C1 ZINC000095397076 696603230 /nfs/dbraw/zinc/60/32/30/696603230.db2.gz ILEYFWUCALXDEV-HNNXBMFYSA-N 1 0 320.412 1.354 50 30 DDEARO CC(C)C(=O)N1CCC[C@H]([NH2+]Cc2cc(C#CCO)cs2)C1 ZINC000952972110 721529885 /nfs/dbraw/zinc/52/98/85/721529885.db2.gz ZJHAWCPGHDNLKG-HNNXBMFYSA-N 1 0 320.458 1.829 50 30 DDEARO CCNC(=O)N[C@@H]1C[N@@H+]([C@H](C)c2ccc(C#N)cc2)C[C@@H]1OC ZINC000110601771 353960805 /nfs/dbraw/zinc/96/08/05/353960805.db2.gz SIMWMYPMNZTNFO-WQVCFCJDSA-N 1 0 316.405 1.638 50 30 DDEARO [NH2+]=C(NCCS(=O)(=O)c1ccc(F)cc1)N1CCCCC1 ZINC000153428794 354198314 /nfs/dbraw/zinc/19/83/14/354198314.db2.gz PYYKQWWCAVJYKE-UHFFFAOYSA-N 1 0 313.398 1.400 50 30 DDEARO C[NH+]=C(NCCN1CCOCC1)NCc1ccc(Cl)c(C)c1 ZINC000184016378 354279576 /nfs/dbraw/zinc/27/95/76/354279576.db2.gz WQMCMEGFIVPHOF-UHFFFAOYSA-N 1 0 324.856 1.646 50 30 DDEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](CC(=O)NCC2CC2)C1 ZINC000065512087 184357561 /nfs/dbraw/zinc/35/75/61/184357561.db2.gz YQNLOVWNWNUXFZ-CQSZACIVSA-N 1 0 313.405 1.213 50 30 DDEARO [NH2+]=C(NCc1cccc(O)c1)N1CCN(c2nccs2)CC1 ZINC000095948313 221481561 /nfs/dbraw/zinc/48/15/61/221481561.db2.gz KRPVHMKAIOTYEW-UHFFFAOYSA-N 1 0 317.418 1.486 50 30 DDEARO Cc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1[N+](=O)[O-] ZINC000002896401 406704130 /nfs/dbraw/zinc/70/41/30/406704130.db2.gz JKPZNISSABLGGA-UHFFFAOYSA-O 1 0 300.294 1.173 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000076062143 406952719 /nfs/dbraw/zinc/95/27/19/406952719.db2.gz TZKZDNVMCSNKGV-AWEZNQCLSA-N 1 0 319.430 1.629 50 30 DDEARO CC(C)NC(=O)C[N@H+](C)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000089885238 407154879 /nfs/dbraw/zinc/15/48/79/407154879.db2.gz WXSYRVUWNQCCDD-UHFFFAOYSA-N 1 0 315.421 1.378 50 30 DDEARO CC[C@H](C#N)S(=O)(=O)N(CC[NH+](C)C)C1CCCCC1 ZINC000095439788 407214198 /nfs/dbraw/zinc/21/41/98/407214198.db2.gz VWSRCLHKBSPHQD-CQSZACIVSA-N 1 0 301.456 1.815 50 30 DDEARO CCO[C@@H]1C[C@H](NC(NCc2ncnn2C)=[NH+]C)C1(CC)CC ZINC000095974075 407219470 /nfs/dbraw/zinc/21/94/70/407219470.db2.gz JFFVNGOPKWVADO-QWHCGFSZSA-N 1 0 322.457 1.464 50 30 DDEARO C[NH+](C)C[C@@H]1COCCN(Cc2ccc(C#CCO)cc2)C1 ZINC000215474494 407483071 /nfs/dbraw/zinc/48/30/71/407483071.db2.gz RWOSGADOEIWGJY-SFHVURJKSA-N 1 0 302.418 1.040 50 30 DDEARO CN(C)C(=[NH2+])NCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000153315969 407800017 /nfs/dbraw/zinc/80/00/17/407800017.db2.gz SKCYMUGRXJWHOC-UHFFFAOYSA-N 1 0 309.845 1.338 50 30 DDEARO C=C(C)COc1ccc(NC(=O)NC[C@]2(O)CC[NH2+]C2)cc1 ZINC000299783681 410623974 /nfs/dbraw/zinc/62/39/74/410623974.db2.gz WXPQJDGGQWPEGP-INIZCTEOSA-N 1 0 305.378 1.487 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2[C@H](C)[NH3+])c1C#N ZINC000272416903 274796586 /nfs/dbraw/zinc/79/65/86/274796586.db2.gz AUDGKXRXUPDLSM-GXTWGEPZSA-N 1 0 307.419 1.757 50 30 DDEARO N#Cc1cc(F)cc(C(=O)NCCCCC[NH+]2CCOCC2)c1 ZINC000670471136 484849830 /nfs/dbraw/zinc/84/98/30/484849830.db2.gz SBSQNYVQAWWOHS-UHFFFAOYSA-N 1 0 319.380 1.930 50 30 DDEARO C=CC[NH2+]C[C@]1(O)CCCN(CCCc2ccccc2)C1=O ZINC000067674309 518950457 /nfs/dbraw/zinc/95/04/57/518950457.db2.gz NKKBACNFGUVIFA-GOSISDBHSA-N 1 0 302.418 1.748 50 30 DDEARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cccc(CC#N)c2)C1 ZINC000069666026 523860523 /nfs/dbraw/zinc/86/05/23/523860523.db2.gz QOAAKIYMCOMBSR-HNNXBMFYSA-N 1 0 301.390 1.451 50 30 DDEARO [NH2+]=C(NCc1ccnc(N2CCCCCC2)c1)N1CCOCC1 ZINC000097227323 696605369 /nfs/dbraw/zinc/60/53/69/696605369.db2.gz WOLSNYAPJJSDQU-UHFFFAOYSA-N 1 0 317.437 1.609 50 30 DDEARO Cc1ccc2c(CCNC(=[NH2+])N3CCOCC3)cn(C)c2c1 ZINC000187145452 354283077 /nfs/dbraw/zinc/28/30/77/354283077.db2.gz RPHFJJGVWBFIPM-UHFFFAOYSA-N 1 0 300.406 1.676 50 30 DDEARO COc1ccc(Cl)cc1NC(=O)C[N+]12CCN(CC1)CC2 ZINC000013129756 181831350 /nfs/dbraw/zinc/83/13/50/181831350.db2.gz KBFLBXFWTYGNCB-UHFFFAOYSA-O 1 0 310.805 1.433 50 30 DDEARO C[NH+](C)CCN1CCCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000065565996 184367229 /nfs/dbraw/zinc/36/72/29/184367229.db2.gz OSLSNUZEDWZKCJ-UHFFFAOYSA-N 1 0 315.421 1.659 50 30 DDEARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)NC2(C#N)CCCCC2)c1 ZINC000069843559 406777940 /nfs/dbraw/zinc/77/79/40/406777940.db2.gz GHBWFJTXGBERKR-CQSZACIVSA-N 1 0 303.410 1.512 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]([C@@H](C)[NH3+])C1 ZINC000070431035 406815007 /nfs/dbraw/zinc/81/50/07/406815007.db2.gz TXYIXURMRFUECX-TZMCWYRMSA-N 1 0 307.419 1.615 50 30 DDEARO N#Cc1cccc(S(=O)(=O)N[C@H]2CC[N@@H+]3CCCC[C@H]23)c1 ZINC000044937580 407034611 /nfs/dbraw/zinc/03/46/11/407034611.db2.gz TYAWFOARTNHVGL-LSDHHAIUSA-N 1 0 305.403 1.463 50 30 DDEARO N#Cc1ccc(F)c(CNC(=O)N[C@H]2CC[N@H+](CC3CC3)C2)c1 ZINC000096440563 407266941 /nfs/dbraw/zinc/26/69/41/407266941.db2.gz CDIMQUDKYKMEAE-HNNXBMFYSA-N 1 0 316.380 1.981 50 30 DDEARO C=CCc1cc(CN2C[C@@H]([NH3+])C[C@H]2C(=O)NC)ccc1OC ZINC000067872923 407288445 /nfs/dbraw/zinc/28/84/45/407288445.db2.gz ZWJBTHWBWRGLKE-GJZGRUSLSA-N 1 0 303.406 1.071 50 30 DDEARO CC[N@H+]1C[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)[C@@H](C)C1 ZINC000229311070 407658675 /nfs/dbraw/zinc/65/86/75/407658675.db2.gz LFQGHGLJGNLDIP-WFASDCNBSA-N 1 0 307.419 1.318 50 30 DDEARO C=CCC[NH+]1CCC(NC(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000328593409 418605871 /nfs/dbraw/zinc/60/58/71/418605871.db2.gz YJIKQOYPZQHINX-UHFFFAOYSA-N 1 0 301.390 1.556 50 30 DDEARO C[C@@H](C[NH+](C)C)[C@@H]1CCCCN1S(=O)(=O)CCCC#N ZINC000585114898 422304887 /nfs/dbraw/zinc/30/48/87/422304887.db2.gz DWOHYCQVGDCRBE-KBPBESRZSA-N 1 0 301.456 1.672 50 30 DDEARO Cc1cc(C#N)c(N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)nc1C ZINC000670441134 484831402 /nfs/dbraw/zinc/83/14/02/484831402.db2.gz BVFUIJFSOVZRMZ-HOTGVXAUSA-N 1 0 300.406 1.606 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(C)cc1 ZINC000036095003 518309113 /nfs/dbraw/zinc/30/91/13/518309113.db2.gz BJCZMOFJEUGIHG-GOSISDBHSA-N 1 0 305.418 1.844 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1OC)C(C)C ZINC000036103692 518313205 /nfs/dbraw/zinc/31/32/05/518313205.db2.gz CGBVRHBMQOVJIV-MRXNPFEDSA-N 1 0 321.417 1.925 50 30 DDEARO Cc1ccc(C[N@H+](CCC(=O)N(CC#N)CC#N)C2CC2)o1 ZINC000058342372 524404033 /nfs/dbraw/zinc/40/40/33/524404033.db2.gz GXHZAHORHXTHTA-UHFFFAOYSA-N 1 0 300.362 1.818 50 30 DDEARO Cc1cc(C)n(C[C@@H]2CCC[N@H+]2CC(=O)N(C)CCC#N)n1 ZINC000070003747 524531025 /nfs/dbraw/zinc/53/10/25/524531025.db2.gz YGXKVZNVTKZCOP-HNNXBMFYSA-N 1 0 303.410 1.336 50 30 DDEARO CC[NH+]=C(NCCCOCCOC)NCc1ccc(F)cc1 ZINC000073546582 696405506 /nfs/dbraw/zinc/40/55/06/696405506.db2.gz YASSRNFIBRYBGT-UHFFFAOYSA-N 1 0 311.401 1.934 50 30 DDEARO [NH2+]=C(NC[C@H]1CCCO1)NCC1(c2ccccc2)CCOCC1 ZINC000095393745 696603196 /nfs/dbraw/zinc/60/31/96/696603196.db2.gz ZDLPYNBJRZPIRU-MRXNPFEDSA-N 1 0 317.433 1.818 50 30 DDEARO CC(C)[NH+]=C(NCc1ccco1)NCc1nnc2n1CCC2 ZINC000095405055 696603258 /nfs/dbraw/zinc/60/32/58/696603258.db2.gz NQARTPNWWWIPBK-UHFFFAOYSA-N 1 0 302.382 1.461 50 30 DDEARO CC[NH+]=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)N(C)C ZINC000095959595 696603481 /nfs/dbraw/zinc/60/34/81/696603481.db2.gz MJGOGJQPHJKFFQ-MRXNPFEDSA-N 1 0 304.438 1.415 50 30 DDEARO C=CCn1c(=O)[nH]nc1SCC[NH+]1CCC(F)(F)CC1 ZINC000952993106 721534022 /nfs/dbraw/zinc/53/40/22/721534022.db2.gz WJNODAJNBWKFCY-UHFFFAOYSA-N 1 0 304.366 1.993 50 30 DDEARO C#CCCC1(CCC(=O)N2CC[NH+](C[C@H]3CCOC3)CC2)N=N1 ZINC000952880321 775632533 /nfs/dbraw/zinc/63/25/33/775632533.db2.gz FMWDLQQTTDFLEG-OAHLLOKOSA-N 1 0 318.421 1.523 50 30 DDEARO C=CCN1C[C@H](C(=O)NCC2([N@@H+](C)CC)CCCCC2)CC1=O ZINC000952961063 775660868 /nfs/dbraw/zinc/66/08/68/775660868.db2.gz FOZBOODLNYCZAL-OAHLLOKOSA-N 1 0 321.465 1.792 50 30 DDEARO C[NH+]=C(N[C@@H]1CCN(Cc2cc(OC)cc(OC)c2)C1)N(C)C ZINC000097021831 185398426 /nfs/dbraw/zinc/39/84/26/185398426.db2.gz GIXKWEQWWHVYFK-CQSZACIVSA-N 1 0 320.437 1.415 50 30 DDEARO N#CCc1cccc(C(=O)N2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)c1 ZINC000075606321 353371371 /nfs/dbraw/zinc/37/13/71/353371371.db2.gz WHCSRHZZPCSSIM-IAGOWNOFSA-N 1 0 313.401 1.424 50 30 DDEARO N#Cc1cccc(NC(=O)CSc2nc(N)cc(N)[nH+]2)c1 ZINC000003425807 181018248 /nfs/dbraw/zinc/01/82/48/181018248.db2.gz JXEIDPDKTSUOSX-UHFFFAOYSA-N 1 0 300.347 1.243 50 30 DDEARO C=CC[C@@]1(CO)CCCN(C(=O)C2CC[NH+](CCOC)CC2)C1 ZINC000091706727 193095315 /nfs/dbraw/zinc/09/53/15/193095315.db2.gz FJOLAJFSYGDXCX-GOSISDBHSA-N 1 0 324.465 1.522 50 30 DDEARO COc1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCCC3)cc1 ZINC000018029960 182090648 /nfs/dbraw/zinc/09/06/48/182090648.db2.gz DCEMEMWQUDSMGA-UHFFFAOYSA-N 1 0 313.361 1.716 50 30 DDEARO CN(CC1CC[NH+](C)CC1)S(=O)(=O)c1cccc(C#N)c1 ZINC000063124801 184271768 /nfs/dbraw/zinc/27/17/68/184271768.db2.gz ZFVKBTMBVFYTMQ-UHFFFAOYSA-N 1 0 307.419 1.521 50 30 DDEARO Cc1cc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)nc(N)[nH+]1 ZINC000065474139 184351409 /nfs/dbraw/zinc/35/14/09/184351409.db2.gz VNZHJYGTQQOLJE-CYBMUJFWSA-N 1 0 309.377 1.572 50 30 DDEARO N#Cc1ccccc1OCC[N@@H+]1CCC[C@H](Cn2cncn2)C1 ZINC000069925095 406791549 /nfs/dbraw/zinc/79/15/49/406791549.db2.gz KHKUKPQLTCXOEZ-HNNXBMFYSA-N 1 0 311.389 1.941 50 30 DDEARO CC[NH+](CC)CC#CCNC(=O)Nc1ccc2c(c1)OCO2 ZINC000075164410 406925801 /nfs/dbraw/zinc/92/58/01/406925801.db2.gz VKHHXKZUXQHGHP-UHFFFAOYSA-N 1 0 303.362 1.882 50 30 DDEARO COCCCCC[N@@H+]1CCN(c2nccnc2C#N)C[C@H]1C ZINC000089939229 407161050 /nfs/dbraw/zinc/16/10/50/407161050.db2.gz YUNMGXYJVGNRAH-CQSZACIVSA-N 1 0 303.410 1.675 50 30 DDEARO C=CCC[C@@H](O)C[NH+]1CCN(C2(C(N)=O)CCCCC2)CC1 ZINC000096473621 407270434 /nfs/dbraw/zinc/27/04/34/407270434.db2.gz VMVJKXDUSBHICZ-OAHLLOKOSA-N 1 0 309.454 1.119 50 30 DDEARO CC(C)C[N@@H+]1CC[C@@H](C(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000107590354 418498503 /nfs/dbraw/zinc/49/85/03/418498503.db2.gz UUQZQTDTRGQMDX-IAGOWNOFSA-N 1 0 320.481 1.657 50 30 DDEARO C#CCCC1(CCC(=O)N2CCO[C@H]3CC[N@@H+](C)C[C@H]32)N=N1 ZINC000952881182 775635776 /nfs/dbraw/zinc/63/57/76/775635776.db2.gz LKTXQGASPRDCPY-KGLIPLIRSA-N 1 0 304.394 1.274 50 30 DDEARO CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)N1CC[C@](F)(CO)C1 ZINC000328710948 539298608 /nfs/dbraw/zinc/29/86/08/539298608.db2.gz REJNMCUKDZQWDD-UKRRQHHQSA-N 1 0 301.406 1.427 50 30 DDEARO N#Cc1cccc(OCCC[N@H+]2CCC[C@H](CC(N)=O)C2)c1 ZINC000095418521 185359519 /nfs/dbraw/zinc/35/95/19/185359519.db2.gz JHCGFCFZDYXXKE-OAHLLOKOSA-N 1 0 301.390 1.915 50 30 DDEARO COC(=O)C=C(ONC(=[NH2+])c1ccc(Cl)cc1)C(=O)OC ZINC000004300244 181094410 /nfs/dbraw/zinc/09/44/10/181094410.db2.gz HJUXUYBTPUSTAA-YFHOEESVSA-N 1 0 312.709 1.207 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000019790130 182149362 /nfs/dbraw/zinc/14/93/62/182149362.db2.gz AEZSYDWTCKGMHF-CQSZACIVSA-N 1 0 306.337 1.672 50 30 DDEARO Cc1cc(N2CC[C@H](CNc3ncccc3C#N)C2)nc(N)[nH+]1 ZINC000065474168 184351181 /nfs/dbraw/zinc/35/11/81/184351181.db2.gz KUEUXKZROBBOMX-GFCCVEGCSA-N 1 0 309.377 1.572 50 30 DDEARO N#CCc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@@H]2CCO)cc1 ZINC000008132659 406779343 /nfs/dbraw/zinc/77/93/43/406779343.db2.gz QRSDHIYNDDRQCH-IAGOWNOFSA-N 1 0 318.417 1.729 50 30 DDEARO C=CCNC(=O)Nc1ccccc1OCCN1CC[NH+](C)CC1 ZINC000071883794 406861512 /nfs/dbraw/zinc/86/15/12/406861512.db2.gz QQOVSMBYMOJJJY-UHFFFAOYSA-N 1 0 318.421 1.620 50 30 DDEARO CNC(=[NH2+])SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C ZINC000029497503 406923646 /nfs/dbraw/zinc/92/36/46/406923646.db2.gz OAZHHSFUNUWVEX-VIFPVBQESA-N 1 0 306.391 1.428 50 30 DDEARO COc1ccc(CNC(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000075164687 406925507 /nfs/dbraw/zinc/92/55/07/406925507.db2.gz TXLWGDPEAQCSGB-UHFFFAOYSA-N 1 0 301.390 1.594 50 30 DDEARO Cc1ccc(Cl)cc1S(=O)(=O)NCC#CC[NH+](C)C ZINC000075164376 406925637 /nfs/dbraw/zinc/92/56/37/406925637.db2.gz HOVYQSCBNICMAT-UHFFFAOYSA-N 1 0 300.811 1.492 50 30 DDEARO CC(C)C[N@H+](CCC(=O)Nc1sccc1C#N)CC(N)=O ZINC000044898763 407031748 /nfs/dbraw/zinc/03/17/48/407031748.db2.gz YNOKYUFJXTWZFG-UHFFFAOYSA-N 1 0 308.407 1.392 50 30 DDEARO C[NH+]1CCC(C#N)(NC(=O)[C@H]2Cc3cc(F)ccc3O2)CC1 ZINC000096419272 407263495 /nfs/dbraw/zinc/26/34/95/407263495.db2.gz OXKIAMBKNJNHKM-CQSZACIVSA-N 1 0 303.337 1.233 50 30 DDEARO C=CCNC(=O)C[NH+]1CCC([C@@H](O)Cc2ccccc2)CC1 ZINC000244712740 407932606 /nfs/dbraw/zinc/93/26/06/407932606.db2.gz KWCXTQYDUBTQHY-KRWDZBQOSA-N 1 0 302.418 1.604 50 30 DDEARO C[NH+]1CCN(c2ccc(C(=O)N3CCC[C@@H](C#N)C3)cc2)CC1 ZINC000223009866 418562097 /nfs/dbraw/zinc/56/20/97/418562097.db2.gz CCJZVCDMSGXIMX-HNNXBMFYSA-N 1 0 312.417 1.814 50 30 DDEARO C[NH+]=C(NCc1ccc(F)cc1)N1CCC(C(=O)OC)CC1 ZINC000073626574 696405961 /nfs/dbraw/zinc/40/59/61/696405961.db2.gz DGWLMHVMLOTCGO-UHFFFAOYSA-N 1 0 307.369 1.786 50 30 DDEARO CC[NH+]=C(NCCCNc1ccccn1)NC[C@H]1CCCO1 ZINC000084668064 696559409 /nfs/dbraw/zinc/55/94/09/696559409.db2.gz ZLNDBVOSZLUSLD-CQSZACIVSA-N 1 0 305.426 1.618 50 30 DDEARO COCCC[NH+]=C(NCc1cccnc1)N[C@H](C)[C@H]1CCCO1 ZINC000095350536 696602777 /nfs/dbraw/zinc/60/27/77/696602777.db2.gz YZBXFEZFMJJCDO-GDBMZVCRSA-N 1 0 320.437 1.721 50 30 DDEARO C[NH+]=C(NC[C@H](C)N1CCOCC1)N[C@@H](C)c1ccc(C)o1 ZINC000095397528 696603228 /nfs/dbraw/zinc/60/32/28/696603228.db2.gz QJCKAPUSJKTZRB-JSGCOSHPSA-N 1 0 308.426 1.535 50 30 DDEARO CN(C)C(=[NH+]CCOc1ccc2c(c1)CCC(=O)N2)N(C)C ZINC000097001275 185396168 /nfs/dbraw/zinc/39/61/68/185396168.db2.gz RSEJXTRKDADOOM-UHFFFAOYSA-N 1 0 304.394 1.429 50 30 DDEARO N#Cc1cccc(OCCC[N@H+]2CCC[C@@H](CC(N)=O)C2)c1 ZINC000095418522 185359616 /nfs/dbraw/zinc/35/96/16/185359616.db2.gz JHCGFCFZDYXXKE-HNNXBMFYSA-N 1 0 301.390 1.915 50 30 DDEARO C[NH+]=C(NCC(F)F)N1CC[C@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000097021534 185398627 /nfs/dbraw/zinc/39/86/27/185398627.db2.gz BDEQIHGXIROTPL-JTQLQIEISA-N 1 0 320.384 1.768 50 30 DDEARO C=CCNC(=O)[C@H](C)[NH2+]C[C@H]1CCO[C@H]1c1cnn(CC)c1 ZINC000089305921 353764398 /nfs/dbraw/zinc/76/43/98/353764398.db2.gz WQTVQOGSBHACCN-GZBFAFLISA-N 1 0 306.410 1.261 50 30 DDEARO C=CC[NH2+][C@H](C)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000130707761 354096446 /nfs/dbraw/zinc/09/64/46/354096446.db2.gz UJMKVIBCCUHONT-CYBMUJFWSA-N 1 0 310.419 1.544 50 30 DDEARO COc1ccc(C[NH2+][C@@H]2CCN(C(C)=O)C[C@@H]2C)cc1C#N ZINC000089937462 192911819 /nfs/dbraw/zinc/91/18/19/192911819.db2.gz JLLBIDQMRXAIGU-BLLLJJGKSA-N 1 0 301.390 1.913 50 30 DDEARO C[C@H](CN1CC[NH+](C)CC1)NC(=O)Nc1ccc(C#N)cc1 ZINC000069658092 406752535 /nfs/dbraw/zinc/75/25/35/406752535.db2.gz WFJKUEFGYXTAJQ-CYBMUJFWSA-N 1 0 301.394 1.316 50 30 DDEARO C=C(C)C[NH2+]C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012195159 406838393 /nfs/dbraw/zinc/83/83/93/406838393.db2.gz KYWMJZIBSHIBJJ-QGZVFWFLSA-N 1 0 324.371 1.984 50 30 DDEARO CC[N@H+](CC(=O)N1CCNC1=O)[C@@H](C)c1ccc(C#N)cc1 ZINC000071821754 406846043 /nfs/dbraw/zinc/84/60/43/406846043.db2.gz BRBUSFFTROZUEJ-LBPRGKRZSA-N 1 0 300.362 1.493 50 30 DDEARO C[C@@H]1C[N@@H+](CCCNC(=O)c2ccc(C#N)cc2)C[C@H](C)O1 ZINC000012974533 406855118 /nfs/dbraw/zinc/85/51/18/406855118.db2.gz JEJIIIDEIANBDQ-OKILXGFUSA-N 1 0 301.390 1.787 50 30 DDEARO Cc1cccc(S(=O)(=O)NCC[C@H]2CCC[NH2+]C2)c1C#N ZINC000195555234 407467743 /nfs/dbraw/zinc/46/77/43/407467743.db2.gz TUKALUXKTMKVJD-CYBMUJFWSA-N 1 0 307.419 1.535 50 30 DDEARO N#Cc1c(Cl)cccc1S(=O)(=O)NC1(C[NH3+])CCCC1 ZINC000241160503 407910720 /nfs/dbraw/zinc/91/07/20/407910720.db2.gz JXTZNPBWCHFWHA-UHFFFAOYSA-N 1 0 313.810 1.761 50 30 DDEARO CC(=O)NC(C)(C)C(N)=NOCc1cnc2ccccc2c1 ZINC000281285236 408878111 /nfs/dbraw/zinc/87/81/11/408878111.db2.gz IZMZSNPKSCAPSH-UHFFFAOYSA-N 1 0 300.362 1.938 50 30 DDEARO COC[C@H](C)NC(=O)NC(=O)C[N@@H+]1[C@H](C)C[C@@H]2CCCC[C@@H]21 ZINC000331268617 411049717 /nfs/dbraw/zinc/04/97/17/411049717.db2.gz KSGKDEGDSMRBMW-CRWXNKLISA-N 1 0 311.426 1.705 50 30 DDEARO C=CCn1c(SCc2ccnn2C)nnc1C1CC[NH2+]CC1 ZINC000426518792 419494163 /nfs/dbraw/zinc/49/41/63/419494163.db2.gz NCIWAVMLNJWRBB-UHFFFAOYSA-N 1 0 318.450 1.957 50 30 DDEARO Cc1[nH]c(C[N@@H+]2CCC[C@H](c3ccn(CCO)n3)C2)cc1C#N ZINC000426408933 419459993 /nfs/dbraw/zinc/45/99/93/419459993.db2.gz KROJKGYREUKCLM-AWEZNQCLSA-N 1 0 313.405 1.763 50 30 DDEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1cccc(OC)c1 ZINC000036100159 518992419 /nfs/dbraw/zinc/99/24/19/518992419.db2.gz VCVRIRVEUNLAJG-MRXNPFEDSA-N 1 0 309.406 1.707 50 30 DDEARO C=CCNC(NCCCOCc1ccco1)=[NH+]CCCOC ZINC000089410018 696576483 /nfs/dbraw/zinc/57/64/83/696576483.db2.gz XAQLYOZCKPTRPY-UHFFFAOYSA-N 1 0 309.410 1.944 50 30 DDEARO C=C[C@H](C)ONC(=O)N1CC2(CCCC2)OC[C@H]1C[NH+](C)C ZINC000864097517 706066264 /nfs/dbraw/zinc/06/62/64/706066264.db2.gz XWUVNYTXXAYDAL-UONOGXRCSA-N 1 0 311.426 1.777 50 30 DDEARO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCCCO1)N1CCC(C)(C)C1 ZINC000097377130 353919453 /nfs/dbraw/zinc/91/94/53/353919453.db2.gz DTOLLLOVTXMCEF-AWEZNQCLSA-N 1 0 324.469 1.321 50 30 DDEARO CC[N@@H+]1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC000584900369 354799892 /nfs/dbraw/zinc/79/98/92/354799892.db2.gz XVCCNNXDNNPMNV-UHFFFAOYSA-N 1 0 314.429 1.977 50 30 DDEARO N#Cc1ccc(N2CC[C@@H](N3CCC[N@@H+](C4CC4)CC3)C2=O)cc1 ZINC000071911896 283165005 /nfs/dbraw/zinc/16/50/05/283165005.db2.gz YJGAEMWBYWNADO-GOSISDBHSA-N 1 0 324.428 1.834 50 30 DDEARO CC[NH+](CC)CCNC(=S)C(=O)Nc1ccccc1C#N ZINC000005715226 181276168 /nfs/dbraw/zinc/27/61/68/181276168.db2.gz XKMRQFNYMRLNGK-UHFFFAOYSA-N 1 0 304.419 1.756 50 30 DDEARO CNC(=O)[C@H]1C[N@H+](Cc2ccccc2C#N)C[C@@H]1c1cnn(C)c1 ZINC000284672212 218126192 /nfs/dbraw/zinc/12/61/92/218126192.db2.gz UYLMNZWDKAKOFE-SJORKVTESA-N 1 0 323.400 1.253 50 30 DDEARO COCC[N@@H+]1CCN(CCOc2ccc(C#N)cc2)C[C@@H]1C ZINC000069976713 406798533 /nfs/dbraw/zinc/79/85/33/406798533.db2.gz CUEZQHRRLWEUIO-HNNXBMFYSA-N 1 0 303.406 1.590 50 30 DDEARO Cc1cnn(CC[NH2+]C[C@@H](O)COc2ccc(C#N)cc2)c1 ZINC000069976243 406799676 /nfs/dbraw/zinc/79/96/76/406799676.db2.gz ADRXWARQVQDJNZ-OAHLLOKOSA-N 1 0 300.362 1.093 50 30 DDEARO N#Cc1ccc(C[NH2+]C[C@@]2(N3CCOCC3)CCSC2)cc1 ZINC000071825251 406847958 /nfs/dbraw/zinc/84/79/58/406847958.db2.gz VUYOPGREERMVQL-KRWDZBQOSA-N 1 0 317.458 1.856 50 30 DDEARO CNC(=O)COc1ccc(CNC(=[NH2+])NCc2ccco2)cc1 ZINC000071853294 406852253 /nfs/dbraw/zinc/85/22/53/406852253.db2.gz DWFYOWWTWGQGIX-UHFFFAOYSA-N 1 0 316.361 1.009 50 30 DDEARO CC[C@H]1CN(CCOc2cccc(C#N)c2)CC[N@@H+]1C[C@@H](C)O ZINC000071864700 406855479 /nfs/dbraw/zinc/85/54/79/406855479.db2.gz MOAOSJHPORIZHK-WBVHZDCISA-N 1 0 317.433 1.714 50 30 DDEARO CC[N@@H+]1CCC[C@@H]1CN1CC(=O)C(c2nc(C)c(C)s2)=C1N ZINC000013690299 406866346 /nfs/dbraw/zinc/86/63/46/406866346.db2.gz DWGGNLPSJSSYIE-GFCCVEGCSA-N 1 0 320.462 1.756 50 30 DDEARO C#Cc1ccc(CN2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)cc1 ZINC000014954287 406877850 /nfs/dbraw/zinc/87/78/50/406877850.db2.gz BDYPVKGEHJCQQB-RTBURBONSA-N 1 0 314.429 1.060 50 30 DDEARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000072282348 406877963 /nfs/dbraw/zinc/87/79/63/406877963.db2.gz SVVZUBHQAQDICI-WCQYABFASA-N 1 0 323.393 1.555 50 30 DDEARO C[NH+]=C(NCc1ccco1)NCc1cccnc1-n1cccn1 ZINC000071799781 406844437 /nfs/dbraw/zinc/84/44/37/406844437.db2.gz NCIJPSDAYWGPKT-UHFFFAOYSA-N 1 0 310.361 1.726 50 30 DDEARO CC1CC[NH+](C[C@@H](O)CNc2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000067373235 407272228 /nfs/dbraw/zinc/27/22/28/407272228.db2.gz BERGYPUQTFYZOM-AWEZNQCLSA-N 1 0 318.377 1.971 50 30 DDEARO CCO[C@@H]1C[C@H](NC(NCc2ccco2)=[NH+]C)C12CCOCC2 ZINC000184595883 408652055 /nfs/dbraw/zinc/65/20/55/408652055.db2.gz SEIMLVITTNPLPJ-LSDHHAIUSA-N 1 0 321.421 1.919 50 30 DDEARO Cc1n[nH]c(C)c1CC[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000299759826 410607709 /nfs/dbraw/zinc/60/77/09/410607709.db2.gz NLOATIKCNLDBBV-UHFFFAOYSA-N 1 0 310.405 1.658 50 30 DDEARO C[C@H]1CCCC[N@@H+]1CC(N)=NOCC(=O)NCc1ccccc1 ZINC000065552498 418486228 /nfs/dbraw/zinc/48/62/28/418486228.db2.gz VSMQJADVFXHPFV-AWEZNQCLSA-N 1 0 318.421 1.466 50 30 DDEARO Cc1ncc(CNC(=O)[C@H]2Cc3cc(F)ccc3O2)c(N)n1 ZINC000328591998 418605329 /nfs/dbraw/zinc/60/53/29/418605329.db2.gz LPBLENHYTWXNTQ-CYBMUJFWSA-N 1 0 302.309 1.967 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(C)cc1 ZINC000036095002 518296425 /nfs/dbraw/zinc/29/64/25/518296425.db2.gz BJCZMOFJEUGIHG-SFHVURJKSA-N 1 0 305.418 1.844 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C(C)C ZINC000036095805 518304058 /nfs/dbraw/zinc/30/40/58/518304058.db2.gz MKKQXWWIHGGZOI-INIZCTEOSA-N 1 0 321.417 1.925 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C(C)C ZINC000036095806 518311267 /nfs/dbraw/zinc/31/12/67/518311267.db2.gz MKKQXWWIHGGZOI-MRXNPFEDSA-N 1 0 321.417 1.925 50 30 DDEARO CCCCCCC[NH+]1CCN(C(=O)[C@@H]2CCCN2C(N)=O)CC1 ZINC000952982135 721531703 /nfs/dbraw/zinc/53/17/03/721531703.db2.gz NTRIYBAHGFDUTM-HNNXBMFYSA-N 1 0 324.469 1.644 50 30 DDEARO C[NH+]=C(NCCCOCC1CC1)NCCc1nc(C)cs1 ZINC000076016555 353390841 /nfs/dbraw/zinc/39/08/41/353390841.db2.gz UEXCMWILEJNZBS-UHFFFAOYSA-N 1 0 310.467 1.976 50 30 DDEARO C#CCOc1cc(Br)c(C[NH2+]CCO)cc1OC ZINC000002741259 406699652 /nfs/dbraw/zinc/69/96/52/406699652.db2.gz OHGDKFFJYYNZPS-UHFFFAOYSA-N 1 0 314.179 1.552 50 30 DDEARO O=C(NCC#Cc1ccccc1)NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000071856602 406853272 /nfs/dbraw/zinc/85/32/72/406853272.db2.gz OCCACHOOMRIYIQ-IAGOWNOFSA-N 1 0 313.401 1.201 50 30 DDEARO CCN(CC)c1nc(NCC[NH3+])c(C#N)c2c1CN(CC)CC2 ZINC000013764334 406867192 /nfs/dbraw/zinc/86/71/92/406867192.db2.gz NJORHWQXPUYIEG-UHFFFAOYSA-N 1 0 316.453 1.548 50 30 DDEARO C[C@@H]1C[C@@H](N(C)CC(=O)N(CCC#N)CCC#N)CC[N@@H+]1C ZINC000076040366 406950375 /nfs/dbraw/zinc/95/03/75/406950375.db2.gz QZENHWNAURTVAA-CABCVRRESA-N 1 0 305.426 1.057 50 30 DDEARO CC(C)[N@H+]1C[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)[C@@H](C)C1 ZINC000076058714 406952899 /nfs/dbraw/zinc/95/28/99/406952899.db2.gz RLGGYLSDWFHFHF-BBRMVZONSA-N 1 0 321.446 1.706 50 30 DDEARO N#Cc1cccc(S(=O)(=O)N[C@@H]2CC[N@@H+]3CCCC[C@H]23)c1 ZINC000044937576 407034116 /nfs/dbraw/zinc/03/41/16/407034116.db2.gz TYAWFOARTNHVGL-HUUCEWRRSA-N 1 0 305.403 1.463 50 30 DDEARO N#Cc1cccc(NC(=O)NCCCC[NH+]2CCOCC2)c1 ZINC000047706175 407080395 /nfs/dbraw/zinc/08/03/95/407080395.db2.gz PWKHYSOFYGWMDY-UHFFFAOYSA-N 1 0 302.378 1.792 50 30 DDEARO N#Cc1ccc(N2CC[NH+](C[C@H](O)c3ccccc3)CC2)nc1 ZINC000060481155 407225990 /nfs/dbraw/zinc/22/59/90/407225990.db2.gz BNPYYKXWZCADMQ-KRWDZBQOSA-N 1 0 308.385 1.809 50 30 DDEARO C=CC[N@@H+](C)C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000067895226 407288999 /nfs/dbraw/zinc/28/89/99/407288999.db2.gz FODAJBUXZROETM-QGZVFWFLSA-N 1 0 324.371 1.936 50 30 DDEARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CC(=O)N[C@](C)(C#N)C2CC2)c1 ZINC000106845566 407362540 /nfs/dbraw/zinc/36/25/40/407362540.db2.gz VGWXKJNADDVJMI-WOSRLPQWSA-N 1 0 303.410 1.539 50 30 DDEARO C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)c1ccc(C#N)cc1 ZINC000127510510 407438866 /nfs/dbraw/zinc/43/88/66/407438866.db2.gz AEOHNCHTMYWSMN-RYUDHWBXSA-N 1 0 300.362 1.609 50 30 DDEARO CC(=O)N[C@H]1CC[N@H+](CCCC(=O)Nc2ccc(C#N)cc2)C1 ZINC000252481177 408796796 /nfs/dbraw/zinc/79/67/96/408796796.db2.gz CIEAPTSZCXJMJO-INIZCTEOSA-N 1 0 314.389 1.487 50 30 DDEARO C[C@H](C1CCN(Cc2cc(C#N)ccn2)CC1)[NH+]1CCOCC1 ZINC000299771429 410614211 /nfs/dbraw/zinc/61/42/11/410614211.db2.gz WVOOHOGPHYREGG-OAHLLOKOSA-N 1 0 314.433 1.886 50 30 DDEARO CNC(=O)COc1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1 ZINC000048782147 418475083 /nfs/dbraw/zinc/47/50/83/418475083.db2.gz NTLJPJHRVFYOIX-UHFFFAOYSA-N 1 0 309.369 1.973 50 30 DDEARO COc1c2c(cc3c1[C@H](C#CC(C)(C)O)[N+](C)(C)CC3)OCO2 ZINC000008879453 294907926 /nfs/dbraw/zinc/90/79/26/294907926.db2.gz IJGOOJXBQTUMDB-ZDUSSCGKSA-N 1 0 318.393 1.872 50 30 DDEARO N#Cc1c[nH]c(C(=O)N[C@H]2CCCN(Cc3cccnc3)C2)c1 ZINC000534660519 334313531 /nfs/dbraw/zinc/31/35/31/334313531.db2.gz DYCFJKHRQCRSMR-HNNXBMFYSA-N 1 0 309.373 1.676 50 30 DDEARO Cn1ccc(CN[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)n1 ZINC000390833602 490779326 /nfs/dbraw/zinc/77/93/26/490779326.db2.gz JZMHGCZZVZRGOZ-MRXNPFEDSA-N 1 0 309.373 1.577 50 30 DDEARO COc1ccccc1CC(=O)ONC(=[NH2+])c1ccc(C)n1C ZINC000004602364 524388219 /nfs/dbraw/zinc/38/82/19/524388219.db2.gz SMINEYOUBAVUCP-UHFFFAOYSA-N 1 0 301.346 1.748 50 30 DDEARO C=CCNC(NCCCS(=O)(=O)c1ccccc1)=[NH+]CCC ZINC000095397052 696603131 /nfs/dbraw/zinc/60/31/31/696603131.db2.gz IPCAUDHXAAQHGN-UHFFFAOYSA-N 1 0 323.462 1.982 50 30 DDEARO C=CCN1C[C@@H](C(=O)NCC2([N@@H+](C)CC)CCCCC2)CC1=O ZINC000952961062 775660892 /nfs/dbraw/zinc/66/08/92/775660892.db2.gz FOZBOODLNYCZAL-HNNXBMFYSA-N 1 0 321.465 1.792 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)N[C@H](C)C(=O)NC(C)(C)C)CC1 ZINC000072270230 191093303 /nfs/dbraw/zinc/09/33/03/191093303.db2.gz KPQVEFJAHVMXNC-GFCCVEGCSA-N 1 0 310.442 1.239 50 30 DDEARO Cc1ccc(S(=O)(=O)OC[C@@H](O)C[NH2+]C(C)(C)C)cc1 ZINC000004071733 181069985 /nfs/dbraw/zinc/06/99/85/181069985.db2.gz YKVYOVCNJDNDAQ-LBPRGKRZSA-N 1 0 301.408 1.449 50 30 DDEARO CCC[C@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@@H]1NS(C)(=O)=O ZINC000091289099 193031516 /nfs/dbraw/zinc/03/15/16/193031516.db2.gz DTHDWAFCAOBFIH-HOTGVXAUSA-N 1 0 321.446 1.708 50 30 DDEARO NC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000001791160 406677875 /nfs/dbraw/zinc/67/78/75/406677875.db2.gz ILBSOSPYPYAOSQ-UHFFFAOYSA-O 1 0 320.166 1.718 50 30 DDEARO C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC([NH+](C)C)CC1 ZINC000071827902 406848736 /nfs/dbraw/zinc/84/87/36/406848736.db2.gz SOJZPYDIEDWOKL-ZDUSSCGKSA-N 1 0 301.390 1.878 50 30 DDEARO [NH2+]=C(NCCCN1CCCCCC1=O)NCCc1ccccn1 ZINC000071847213 406852407 /nfs/dbraw/zinc/85/24/07/406852407.db2.gz JYDBTUJEKVVCJT-UHFFFAOYSA-N 1 0 317.437 1.321 50 30 DDEARO Cc1ccc(-n2ncc(C#N)c2/N=C/N2CC[NH+](C)CC2)cc1 ZINC000013110398 406858357 /nfs/dbraw/zinc/85/83/57/406858357.db2.gz BOHSPWUWSQSWKF-CPNJWEJPSA-N 1 0 308.389 1.960 50 30 DDEARO N#Cc1ccccc1C(=O)N1CCC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000077390810 406988987 /nfs/dbraw/zinc/98/89/87/406988987.db2.gz CCUHUWMNCHZJLG-GOSISDBHSA-N 1 0 313.401 1.621 50 30 DDEARO CCCCCCN(CCC[NH+](C)C)CCNC(=O)/C=N/O ZINC000095115849 407206635 /nfs/dbraw/zinc/20/66/35/407206635.db2.gz UBDSMQHAVMGXDU-SAPNQHFASA-N 1 0 300.447 1.397 50 30 DDEARO N#Cc1cc(C[N@@H+]2CC[C@@H](CN3CCOCC3)C2)ccc1F ZINC000095965457 407218116 /nfs/dbraw/zinc/21/81/16/407218116.db2.gz MQANTRUJUVLTAB-HNNXBMFYSA-N 1 0 303.381 1.851 50 30 DDEARO C[NH+]1CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1 ZINC000095996863 407222592 /nfs/dbraw/zinc/22/25/92/407222592.db2.gz OUCDIYPKXGRTSL-GXTWGEPZSA-N 1 0 308.426 1.429 50 30 DDEARO COCC[N@@H+]1CC[C@@H](NC(=O)NCc2cc(C#N)ccc2F)C1 ZINC000096440583 407266909 /nfs/dbraw/zinc/26/69/09/407266909.db2.gz QHBGEAGYTJGQHB-CQSZACIVSA-N 1 0 320.368 1.217 50 30 DDEARO CC[NH+]=C(NCCC1CCN(C(C)=O)CC1)NC[C@H]1CCCO1 ZINC000097229931 407288411 /nfs/dbraw/zinc/28/84/11/407288411.db2.gz YFSBILKWWKNJKS-MRXNPFEDSA-N 1 0 324.469 1.369 50 30 DDEARO C[C@H]1C[N@H+](C)CC[C@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1 ZINC000108111113 418499640 /nfs/dbraw/zinc/49/96/40/418499640.db2.gz SLQLAGOZNCAIEM-UONOGXRCSA-N 1 0 318.425 1.991 50 30 DDEARO CC(C)c1ccc(C#N)c(N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)n1 ZINC000670455299 484841170 /nfs/dbraw/zinc/84/11/70/484841170.db2.gz DSHFVMGDAMMPIU-HOTGVXAUSA-N 1 0 300.406 1.722 50 30 DDEARO CC[NH+]=C(NCCCN1CCOCC1)NCCc1cccs1 ZINC000078751907 696455238 /nfs/dbraw/zinc/45/52/38/696455238.db2.gz NUNYVTVGTMFRKI-UHFFFAOYSA-N 1 0 324.494 1.568 50 30 DDEARO COCCC[NH+]=C(NCc1cccnc1)N[C@H](C)[C@@H]1CCCO1 ZINC000095350534 696602782 /nfs/dbraw/zinc/60/27/82/696602782.db2.gz YZBXFEZFMJJCDO-ZBFHGGJFSA-N 1 0 320.437 1.721 50 30 DDEARO Cc1noc([C@]23CN(c4cnccc4C#N)C[C@H]2C[N@H+](C)CC3)n1 ZINC000685940612 539564383 /nfs/dbraw/zinc/56/43/83/539564383.db2.gz PRVHYDKUBSIYTH-RHSMWYFYSA-N 1 0 324.388 1.354 50 30 DDEARO C=CCNC(NCc1ccc(OC)c(OC)c1)=[NH+]CCCOC ZINC000075583306 353369542 /nfs/dbraw/zinc/36/95/42/353369542.db2.gz USDVOFHODFZIIQ-UHFFFAOYSA-N 1 0 321.421 1.962 50 30 DDEARO N#CCc1cccc(C(=O)N2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)c1 ZINC000075606319 353371571 /nfs/dbraw/zinc/37/15/71/353371571.db2.gz WHCSRHZZPCSSIM-SJORKVTESA-N 1 0 313.401 1.424 50 30 DDEARO CN(Cc1ccccc1)C(=O)CCNC(=[NH2+])N1CCCCC1 ZINC000097212339 353917706 /nfs/dbraw/zinc/91/77/06/353917706.db2.gz IIUAJCNODBVFFY-UHFFFAOYSA-N 1 0 302.422 1.836 50 30 DDEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1 ZINC000003591839 181038069 /nfs/dbraw/zinc/03/80/69/181038069.db2.gz HRDPTEZRZHJZGJ-UHFFFAOYSA-O 1 0 322.291 1.313 50 30 DDEARO CCNC(NCc1nnc(-c2ccc(OC)cc2)[nH]1)=[NH+]CC ZINC000252510042 354383830 /nfs/dbraw/zinc/38/38/30/354383830.db2.gz ZAPHSZHYCLIZQS-UHFFFAOYSA-N 1 0 302.382 1.555 50 30 DDEARO CCOc1ccc(NC(=[NH2+])Nc2nc(COC)cc(=O)[nH]2)cc1 ZINC000017162197 182077691 /nfs/dbraw/zinc/07/76/91/182077691.db2.gz ZJWOFJRXCDVIGH-UHFFFAOYSA-N 1 0 317.349 1.373 50 30 DDEARO C=CCOC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020707555 182243165 /nfs/dbraw/zinc/24/31/65/182243165.db2.gz YCXGZDRFTSNWJQ-MRXNPFEDSA-N 1 0 306.406 1.381 50 30 DDEARO CC[C@H]1CN(c2nnc(C)c(C)c2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000072276338 406877393 /nfs/dbraw/zinc/87/73/93/406877393.db2.gz QSORTSHQZKWJIH-RISCZKNCSA-N 1 0 303.410 1.247 50 30 DDEARO C=CC[NH2+]C[C@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000015065531 406878846 /nfs/dbraw/zinc/87/88/46/406878846.db2.gz YKNFTOCVPBCIRD-MRXNPFEDSA-N 1 0 310.344 1.594 50 30 DDEARO COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000022146501 406889383 /nfs/dbraw/zinc/88/93/83/406889383.db2.gz RWJOTXLDDPCGSP-OAHLLOKOSA-N 1 0 318.373 1.541 50 30 DDEARO CCC[NH+]1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000025637708 406899505 /nfs/dbraw/zinc/89/95/05/406899505.db2.gz JAKRITAQSOYNHP-AWEZNQCLSA-N 1 0 300.406 1.913 50 30 DDEARO C[N@H+](CCN1C(=O)NC(C)(C)C1=O)Cc1ccc(C#N)cc1 ZINC000046530489 407062135 /nfs/dbraw/zinc/06/21/35/407062135.db2.gz VFKYVGZQLMTMMW-UHFFFAOYSA-N 1 0 300.362 1.320 50 30 DDEARO C[C@H]1C[N@H+](C)CC[C@@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1 ZINC000095966827 407218760 /nfs/dbraw/zinc/21/87/60/407218760.db2.gz SLQLAGOZNCAIEM-KBPBESRZSA-N 1 0 318.425 1.991 50 30 DDEARO CC[NH+](CC)CCS(=O)(=O)N(C)Cc1cccc(C#N)c1 ZINC000225833940 407610123 /nfs/dbraw/zinc/61/01/23/407610123.db2.gz CSOSQWLOESPTIO-UHFFFAOYSA-N 1 0 309.435 1.662 50 30 DDEARO CN(C)C(=[NH+]C[C@@H](c1cccc(F)c1)N1CCOCC1)N(C)C ZINC000252490386 408798888 /nfs/dbraw/zinc/79/88/88/408798888.db2.gz KSHBDFOODGXHDG-INIZCTEOSA-N 1 0 322.428 1.678 50 30 DDEARO Cc1nc(C#N)c(C(=O)NC[C@H](C)[NH+]2C[C@@H](C)C[C@H](C)C2)o1 ZINC000252522865 408804281 /nfs/dbraw/zinc/80/42/81/408804281.db2.gz BIFJYWVOWFRIMY-SRVKXCTJSA-N 1 0 304.394 1.951 50 30 DDEARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(C#N)cc1F ZINC000162185928 337383444 /nfs/dbraw/zinc/38/34/44/337383444.db2.gz RHRIVSUCYWUJAA-GFCCVEGCSA-N 1 0 311.382 1.460 50 30 DDEARO C=CCN1CC[C@@]2(CN(c3cccnn3)CC[N@H+]2C)CCC1=O ZINC000820478014 758103684 /nfs/dbraw/zinc/10/36/84/758103684.db2.gz ANXTXNSMCHESED-QGZVFWFLSA-N 1 0 315.421 1.166 50 30 DDEARO Cc1cc(C#N)cc(NCCCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)n1 ZINC000585707118 773702092 /nfs/dbraw/zinc/70/20/92/773702092.db2.gz ZXJKSZBPDNBYDL-GASCZTMLSA-N 1 0 302.422 2.563 50 30 DDEARO C[C@H]1CCCN(C(=[NH2+])NCCS(=O)(=O)CC2CCC2)C1 ZINC000097237650 353918962 /nfs/dbraw/zinc/91/89/62/353918962.db2.gz KNOKPKLXBCWUFR-LBPRGKRZSA-N 1 0 301.456 1.248 50 30 DDEARO C[C@H]([NH2+]C[C@@H](O)COc1ccc(C#N)cc1)[C@H](C)n1cccn1 ZINC000106790371 194252899 /nfs/dbraw/zinc/25/28/99/194252899.db2.gz HLMJRHHCGBOFDG-OFQRWUPVSA-N 1 0 314.389 1.734 50 30 DDEARO COCCNC(=[NH2+])NCCCNc1ccc(C(F)(F)F)cn1 ZINC000058159574 184082373 /nfs/dbraw/zinc/08/23/73/184082373.db2.gz RWHXOLXDGMBWHA-UHFFFAOYSA-N 1 0 319.331 1.453 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H]([C@H](C)[NH3+])C1 ZINC000261595934 257237985 /nfs/dbraw/zinc/23/79/85/257237985.db2.gz JIJYINILJGHBED-GXTWGEPZSA-N 1 0 307.419 1.615 50 30 DDEARO C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC([NH+](C)C)CC1 ZINC000071827903 184857921 /nfs/dbraw/zinc/85/79/21/184857921.db2.gz SOJZPYDIEDWOKL-CYBMUJFWSA-N 1 0 301.390 1.878 50 30 DDEARO COc1ccc(OC)c(NC2=NC3(CCCC3)NC(=[NH2+])N2)c1 ZINC000002488261 406688562 /nfs/dbraw/zinc/68/85/62/406688562.db2.gz QJFRTGCPUWMXRD-UHFFFAOYSA-N 1 0 303.366 1.679 50 30 DDEARO N#Cc1cccc(OCC[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1 ZINC000069926364 406790661 /nfs/dbraw/zinc/79/06/61/406790661.db2.gz BSMUZUOBGOVFHI-INIZCTEOSA-N 1 0 311.389 1.941 50 30 DDEARO C=C(C)CNC(=[NH2+])NCCN1CCN(c2ccccc2)CC1 ZINC000069978056 406799316 /nfs/dbraw/zinc/79/93/16/406799316.db2.gz QYWGHPNZMDRYQI-UHFFFAOYSA-N 1 0 301.438 1.289 50 30 DDEARO C[C@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000070173621 406809846 /nfs/dbraw/zinc/80/98/46/406809846.db2.gz QUKGIGREXDAKEE-SWLSCSKDSA-N 1 0 307.419 1.447 50 30 DDEARO C=CCn1cc(CN2CCC[C@@](O)(C[NH+]3CCCC3)C2)c(C)n1 ZINC000077458154 406991579 /nfs/dbraw/zinc/99/15/79/406991579.db2.gz DCLQQFZALAXEAQ-GOSISDBHSA-N 1 0 318.465 1.800 50 30 DDEARO CC(C)(CNC(=[NH2+])N1CCOCC1)N1CCc2ccccc2C1 ZINC000095948325 407216166 /nfs/dbraw/zinc/21/61/66/407216166.db2.gz RZAZRLMTIMYBKL-UHFFFAOYSA-N 1 0 316.449 1.470 50 30 DDEARO CN(C)C(=[NH+]C[C@@H]1CC(=O)N(Cc2ccccc2)C1)N(C)C ZINC000195546358 407465968 /nfs/dbraw/zinc/46/59/68/407465968.db2.gz PWCGFXPOPAIMJC-HNNXBMFYSA-N 1 0 302.422 1.514 50 30 DDEARO C=C[C@H](C)NC(=O)NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000222255051 407553656 /nfs/dbraw/zinc/55/36/56/407553656.db2.gz PYPDCHAWWZXLKI-XJKSGUPXSA-N 1 0 303.406 1.627 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H]2C[NH3+])cc1Cl ZINC000168978045 408819440 /nfs/dbraw/zinc/81/94/40/408819440.db2.gz QWYKRCBOLYRFSB-MFKMUULPSA-N 1 0 313.810 1.617 50 30 DDEARO C#CCN(C)Cc1cn(CCN2CC[N@@H+]3CCC[C@H]3C2)nc1C ZINC000252467500 222244406 /nfs/dbraw/zinc/24/44/06/222244406.db2.gz OPXACGGJXUAWIE-SFHVURJKSA-N 1 0 315.465 1.037 50 30 DDEARO N#Cc1cnc(NC[C@@H]2CC[N@@H+](C3CCCCC3)C2)nc1N ZINC000584884592 422303070 /nfs/dbraw/zinc/30/30/70/422303070.db2.gz IRTDYWAWCDGUGN-LBPRGKRZSA-N 1 0 300.410 1.419 50 30 DDEARO C[C@H]([NH+]=C(NCC(=O)N(C)C)N1CCC2(CCC2)C1)C1CC1 ZINC000097139577 289231841 /nfs/dbraw/zinc/23/18/41/289231841.db2.gz JXAYBZQTAHUSJT-ZDUSSCGKSA-N 1 0 306.454 1.695 50 30 DDEARO N#Cc1c[nH]c(C(=O)N2CCCO[C@H](C[NH+]3CCCCC3)C2)c1 ZINC000670467157 484847413 /nfs/dbraw/zinc/84/74/13/484847413.db2.gz YHNDDWWNQJTTOC-OAHLLOKOSA-N 1 0 316.405 1.603 50 30 DDEARO CC[NH+]=C(NCCOC)NCc1ccc(OCC)c(OC)c1 ZINC000095948111 696603424 /nfs/dbraw/zinc/60/34/24/696603424.db2.gz LESBQPNGUVPSPV-UHFFFAOYSA-N 1 0 309.410 1.795 50 30 DDEARO CC(C)OCC[NH+]1CCC(NC(=O)c2c[nH]c(C#N)c2)CC1 ZINC000181325646 199281154 /nfs/dbraw/zinc/28/11/54/199281154.db2.gz ALAJIECILDWBCT-UHFFFAOYSA-N 1 0 304.394 1.506 50 30 DDEARO C[C@H]1CCCN(C(=[NH2+])NC[C@@H]2CCCN(c3ncccn3)C2)C1 ZINC000093887798 353907316 /nfs/dbraw/zinc/90/73/16/353907316.db2.gz RAFDEZKGQYCKBW-GJZGRUSLSA-N 1 0 316.453 1.740 50 30 DDEARO COc1ccc(Br)cc1C(C)=NNC1=[NH+]CCN1 ZINC000004770307 181149906 /nfs/dbraw/zinc/14/99/06/181149906.db2.gz WECQZDGNZQWMJJ-LZYBPNLTSA-N 1 0 311.183 1.731 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCC[C@H]([C@@H](C)[NH3+])C2)c1C#N ZINC000237330196 202234208 /nfs/dbraw/zinc/23/42/08/202234208.db2.gz KVEYPKMAZCWTQP-OLZOCXBDSA-N 1 0 307.419 1.615 50 30 DDEARO COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[N+]23CCN(CC2)CC3)c1C ZINC000012546241 406847866 /nfs/dbraw/zinc/84/78/66/406847866.db2.gz ZVWOZLYROYRCKN-CYBMUJFWSA-O 1 0 320.413 1.135 50 30 DDEARO C[C@@H]1CN(C(=O)CC[NH2+]Cc2cccc(C#N)c2)C[C@H](C)O1 ZINC000071837100 406850497 /nfs/dbraw/zinc/85/04/97/406850497.db2.gz WJUYKWNTYXWHOF-OKILXGFUSA-N 1 0 301.390 1.674 50 30 DDEARO C=C(C)C[NH2+]Cc1cccc(OC[C@H](O)CN2CCOCC2)c1 ZINC000015061954 406878443 /nfs/dbraw/zinc/87/84/43/406878443.db2.gz QSFLNPXMPKANIL-QGZVFWFLSA-N 1 0 320.433 1.424 50 30 DDEARO C=CCc1cc(CN2C[C@@H]([NH3+])[C@H](O)C2)cc(OCC)c1OC ZINC000426566778 419509335 /nfs/dbraw/zinc/50/93/35/419509335.db2.gz AXBNYDNKADUHNI-HUUCEWRRSA-N 1 0 306.406 1.326 50 30 DDEARO C=CCS[C@@H](C)C(=O)N1CCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067787379 276906622 /nfs/dbraw/zinc/90/66/22/276906622.db2.gz NZUCLERWOVNHCN-AWEZNQCLSA-N 1 0 311.495 1.533 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cc(OC)cc(OC)c1)C(C)C ZINC000036095082 518303322 /nfs/dbraw/zinc/30/33/22/518303322.db2.gz AXCMYNYNNHTYSN-INIZCTEOSA-N 1 0 321.417 1.925 50 30 DDEARO CN1CCO[C@H](C[NH2+]Cc2cccc(OCCCC#N)c2)C1 ZINC000069815170 523951444 /nfs/dbraw/zinc/95/14/44/523951444.db2.gz IJPCWGCTESDPOL-QGZVFWFLSA-N 1 0 303.406 1.789 50 30 DDEARO [NH2+]=C(NC[C@H](c1ccco1)N1CCCCC1)NC[C@@H]1CCCO1 ZINC000058162942 526800730 /nfs/dbraw/zinc/80/07/30/526800730.db2.gz NJZDVKRTMBPIQL-LSDHHAIUSA-N 1 0 320.437 1.890 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)c2cncnc2C)C1 ZINC000822523026 758215862 /nfs/dbraw/zinc/21/58/62/758215862.db2.gz KTKUMMJESMCEHB-HNNXBMFYSA-N 1 0 300.406 1.640 50 30 DDEARO CC1CCC(N(C)C(=O)C[n+]2ccc3c(c2)NCCN3C)CC1 ZINC000095460152 185370581 /nfs/dbraw/zinc/37/05/81/185370581.db2.gz HRCHFDURXAAYLH-UHFFFAOYSA-N 1 0 317.457 1.873 50 30 DDEARO C[C@@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000070173692 190866894 /nfs/dbraw/zinc/86/68/94/190866894.db2.gz ZEJUWAJBGVQKFZ-GHMZBOCLSA-N 1 0 311.382 1.445 50 30 DDEARO N#Cc1ccc(CNC(=O)CCCCCN2CC[NH2+]CC2)cc1 ZINC000091294509 193033541 /nfs/dbraw/zinc/03/35/41/193033541.db2.gz IFPDPLZEDHHFGI-UHFFFAOYSA-N 1 0 314.433 1.640 50 30 DDEARO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000069304525 184506456 /nfs/dbraw/zinc/50/64/56/184506456.db2.gz MHAWLLNZJAKBRG-BBRMVZONSA-N 1 0 309.410 1.126 50 30 DDEARO CC(C)(CCC#N)C[NH2+]CCN1CCN(c2ncccn2)CC1 ZINC000071921701 406867958 /nfs/dbraw/zinc/86/79/58/406867958.db2.gz RJNBMGZQPCWZIO-UHFFFAOYSA-N 1 0 316.453 1.518 50 30 DDEARO N#Cc1cccc(C[NH2+]CCN2CCN(c3ncccn3)CC2)c1 ZINC000048746999 407106791 /nfs/dbraw/zinc/10/67/91/407106791.db2.gz UGRIUWZICPJUSC-UHFFFAOYSA-N 1 0 322.416 1.260 50 30 DDEARO N#Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CCC[C@H]1C[NH3+] ZINC000124480264 407359743 /nfs/dbraw/zinc/35/97/43/407359743.db2.gz VJMSYDHGLJCBBB-JOYOIKCWSA-N 1 0 313.810 1.617 50 30 DDEARO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH2+][C@H](C)[C@H](C)n1cccn1 ZINC000106790180 407360746 /nfs/dbraw/zinc/36/07/46/407360746.db2.gz MLEGWSFLHKYARA-HOSILWTGSA-N 1 0 305.426 1.865 50 30 DDEARO CC(C)[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCc2ccccc2C1 ZINC000170652250 407467473 /nfs/dbraw/zinc/46/74/73/407467473.db2.gz XAZFPBJEFXDQNW-MRXNPFEDSA-N 1 0 316.449 1.576 50 30 DDEARO N#Cc1ccnc(C(=O)NC2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000225808244 407606298 /nfs/dbraw/zinc/60/62/98/407606298.db2.gz LHSQKLKWACJUSU-UHFFFAOYSA-N 1 0 321.384 1.743 50 30 DDEARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000246970437 287231566 /nfs/dbraw/zinc/23/15/66/287231566.db2.gz LVQAQTGYYNSELA-CABCVRRESA-N 1 0 319.430 1.806 50 30 DDEARO N#Cc1c[nH]c(C(=O)N2CC[NH+](C3CCSCC3)CC2)c1 ZINC000426726885 419538914 /nfs/dbraw/zinc/53/89/14/419538914.db2.gz NFTNJCJXCDNUIJ-UHFFFAOYSA-N 1 0 304.419 1.540 50 30 DDEARO C=CCNC(=O)N[C@@H](C)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000056898587 518910919 /nfs/dbraw/zinc/91/09/19/518910919.db2.gz AZFUFPMYCDNJBA-AWEZNQCLSA-N 1 0 302.422 1.985 50 30 DDEARO C=CCc1ccccc1OC[C@@H](O)CN1CC[NH+](CC)CC1 ZINC000022461752 519147193 /nfs/dbraw/zinc/14/71/93/519147193.db2.gz DIJXJKVMOJRROR-KRWDZBQOSA-N 1 0 304.434 1.792 50 30 DDEARO CCn1ncc2c1CCC[C@@H]2[NH2+][C@@H](C)C(=O)N(C)CCC#N ZINC000076046982 353393452 /nfs/dbraw/zinc/39/34/52/353393452.db2.gz AFNKGTJTSGOJBU-JSGCOSHPSA-N 1 0 303.410 1.631 50 30 DDEARO CCOCC[N@@H+]1CCN(c2nc(C)cc(C#N)n2)C[C@@H]1CC ZINC000281209972 216155357 /nfs/dbraw/zinc/15/53/57/216155357.db2.gz QEJAKYGBWAVWIY-HNNXBMFYSA-N 1 0 303.410 1.594 50 30 DDEARO CC(C)(C)OC(=O)N1CCN2C(NCCCF)=[NH+]C[C@H]2C1 ZINC000095970848 193467335 /nfs/dbraw/zinc/46/73/35/193467335.db2.gz SYQJFHSAWOAXEP-NSHDSACASA-N 1 0 300.378 1.227 50 30 DDEARO CC(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(O)cc1 ZINC000019923276 182164984 /nfs/dbraw/zinc/16/49/84/182164984.db2.gz XZRSYQCFTDHLTR-OAHLLOKOSA-N 1 0 318.373 1.628 50 30 DDEARO C=C(Br)CN1CCN(C(=O)C[NH+](CC)CC)CC1 ZINC000065592034 184370466 /nfs/dbraw/zinc/37/04/66/184370466.db2.gz NUIVYRHFLBJDGC-UHFFFAOYSA-N 1 0 318.259 1.381 50 30 DDEARO C[C@@H]([NH3+])[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000070173624 406810049 /nfs/dbraw/zinc/81/00/49/406810049.db2.gz QUKGIGREXDAKEE-DOMZBBRYSA-N 1 0 307.419 1.447 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)NCCc2nc(C)no2)CC1 ZINC000071879857 406859468 /nfs/dbraw/zinc/85/94/68/406859468.db2.gz QIMQWFNIVNWWPQ-UHFFFAOYSA-N 1 0 307.398 1.260 50 30 DDEARO COc1c2c(cc3c1[C@@H](C#CC(C)(C)O)N(C)CC3)OCO2 ZINC000020759084 406886961 /nfs/dbraw/zinc/88/69/61/406886961.db2.gz OROLHBZWRRMVSW-GFCCVEGCSA-N 1 0 303.358 1.727 50 30 DDEARO C=CC[N@@H+](C[C@H](O)COC)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036146933 406976913 /nfs/dbraw/zinc/97/69/13/406976913.db2.gz VUOUPEAHEUICLI-HOTGVXAUSA-N 1 0 304.390 1.675 50 30 DDEARO CNC(=[NH2+])SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C ZINC000029497506 406923679 /nfs/dbraw/zinc/92/36/79/406923679.db2.gz OAZHHSFUNUWVEX-SECBINFHSA-N 1 0 306.391 1.428 50 30 DDEARO Cc1cc(N2CCCN(c3ccc(C#N)cc3)CC2)nc(N)[nH+]1 ZINC000052189368 407148864 /nfs/dbraw/zinc/14/88/64/407148864.db2.gz GWGVTIPCMOXNDK-UHFFFAOYSA-N 1 0 308.389 1.956 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)NCCc2cnn(C)c2)CC1 ZINC000096404529 407260859 /nfs/dbraw/zinc/26/08/59/407260859.db2.gz NMCJPJMBLYDSPP-UHFFFAOYSA-N 1 0 305.426 1.302 50 30 DDEARO C[NH+]1CCC(N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1 ZINC000095996866 407222979 /nfs/dbraw/zinc/22/29/79/407222979.db2.gz OUCDIYPKXGRTSL-OCCSQVGLSA-N 1 0 308.426 1.429 50 30 DDEARO N#Cc1ccccc1S(=O)(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000067713457 407281830 /nfs/dbraw/zinc/28/18/30/407281830.db2.gz KNRUCXVMTDLAHI-OAHLLOKOSA-N 1 0 305.403 1.322 50 30 DDEARO C=CC[N@H+]1CC[C@@H](CNC(=O)c2ccc3[nH]c(CO)nc3c2)C1 ZINC000097729511 407302583 /nfs/dbraw/zinc/30/25/83/407302583.db2.gz HSSWSOIQRAGHTQ-LBPRGKRZSA-N 1 0 314.389 1.293 50 30 DDEARO C[C@H](C(=O)N(C)CCC#N)N1CC[C@@H](C[NH+]2CCCCC2)C1 ZINC000229838867 407671157 /nfs/dbraw/zinc/67/11/57/407671157.db2.gz RXCBKCLHBHJKCV-CVEARBPZSA-N 1 0 306.454 1.555 50 30 DDEARO C[C@@H](C[NH+]1CCN(c2ccc(C#N)cc2)CC1)N1CCOCC1 ZINC000244691697 407932251 /nfs/dbraw/zinc/93/22/51/407932251.db2.gz JHOCGZDLYCLYIT-INIZCTEOSA-N 1 0 314.433 1.401 50 30 DDEARO N#Cc1cccc(NC(=O)N[C@H]2COC[C@@H]2[NH+]2CCCCC2)c1 ZINC000299769421 410615560 /nfs/dbraw/zinc/61/55/60/410615560.db2.gz NIHJLVQFAMIVJO-HOTGVXAUSA-N 1 0 314.389 1.933 50 30 DDEARO C=CCN(Cc1cccs1)C(=O)C[N@H+]1CC[C@@H](C(N)=O)C1 ZINC000048041796 418464232 /nfs/dbraw/zinc/46/42/32/418464232.db2.gz MZPOKDKZWKPUIV-GFCCVEGCSA-N 1 0 307.419 1.070 50 30 DDEARO C#CCNC(=O)N[C@@H]1CC[N@@H+](Cc2cnc(C)s2)C[C@@H]1C ZINC000108084897 418498973 /nfs/dbraw/zinc/49/89/73/418498973.db2.gz SBTYNMPAIXVGOK-SMDDNHRTSA-N 1 0 306.435 1.594 50 30 DDEARO C#CC[NH+]1CCC(C(=O)NCCN2CCc3ccccc32)CC1 ZINC000057177082 518267256 /nfs/dbraw/zinc/26/72/56/518267256.db2.gz RDOWLYZRWXVTBA-UHFFFAOYSA-N 1 0 311.429 1.511 50 30 DDEARO CC[N@@H+](CC(=O)NCC#Cc1ccccc1)C[C@@H]1CCCO1 ZINC000095397374 520330810 /nfs/dbraw/zinc/33/08/10/520330810.db2.gz VAPYZSUWBWKVQQ-KRWDZBQOSA-N 1 0 300.402 1.655 50 30 DDEARO Cn1cc(CN2CCC[N@H+](Cc3cccnc3)CC2)cc1C#N ZINC000072120741 191040246 /nfs/dbraw/zinc/04/02/46/191040246.db2.gz BTDAUIQMEPYOPH-UHFFFAOYSA-N 1 0 309.417 2.000 50 30 DDEARO N#Cc1cccc(CS(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1 ZINC000072277701 191098508 /nfs/dbraw/zinc/09/85/08/191098508.db2.gz QSENZZLAWKFPNR-OAHLLOKOSA-N 1 0 305.403 1.168 50 30 DDEARO CC[C@H]1CN(Cc2ccc(C#N)cc2F)CC[N@@H+]1C[C@@H](C)O ZINC000072279735 191099879 /nfs/dbraw/zinc/09/98/79/191099879.db2.gz JZOFKHMZNPCTKI-CJNGLKHVSA-N 1 0 305.397 1.974 50 30 DDEARO C=CCNC(NC[C@H](O)COc1cccc(C)c1)=[NH+]CCOC ZINC000075583037 353369342 /nfs/dbraw/zinc/36/93/42/353369342.db2.gz LVPPKEZGVYWQCP-HNNXBMFYSA-N 1 0 321.421 1.102 50 30 DDEARO C=CC[NH2+][C@@H](C)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000130707540 354096404 /nfs/dbraw/zinc/09/64/04/354096404.db2.gz UJMKVIBCCUHONT-ZDUSSCGKSA-N 1 0 310.419 1.544 50 30 DDEARO CCN1CC[NH+](C[C@H](C)CNc2cc(C#N)cc(C)n2)CC1 ZINC000252491733 354383860 /nfs/dbraw/zinc/38/38/60/354383860.db2.gz LRQSRGJQEHGLSK-CQSZACIVSA-N 1 0 301.438 1.947 50 30 DDEARO CCNC(NCCCC(=O)N1CCc2ccccc21)=[NH+]CC ZINC000195530169 201398914 /nfs/dbraw/zinc/39/89/14/201398914.db2.gz GHYKXJFNDLSVEG-UHFFFAOYSA-N 1 0 302.422 1.931 50 30 DDEARO C=CCN1CC[C@]2(C[N@H+](C3CCOCC3)CCN2C)CCC1=O ZINC000092004660 193139694 /nfs/dbraw/zinc/13/96/94/193139694.db2.gz PBGGNLNAGFATLQ-SFHVURJKSA-N 1 0 321.465 1.350 50 30 DDEARO CNC(NCc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)=[NH+]C ZINC000069350352 406699586 /nfs/dbraw/zinc/69/95/86/406699586.db2.gz FCUQAJNSWLKOGW-BETUJISGSA-N 1 0 318.421 1.231 50 30 DDEARO C[C@@H](Cn1cccn1)[NH2+]CC(=O)N(C)C1(C#N)CCCCC1 ZINC000069382665 406702910 /nfs/dbraw/zinc/70/29/10/406702910.db2.gz QOZDVLFPYQKTKX-AWEZNQCLSA-N 1 0 303.410 1.546 50 30 DDEARO Cn1cc(-c2c(C#N)c(N)nc3c2CC2(CC[NH2+]CC2)CC3)cn1 ZINC000071751661 406842752 /nfs/dbraw/zinc/84/27/52/406842752.db2.gz YKDJZJKZXLSNTP-UHFFFAOYSA-N 1 0 322.416 1.794 50 30 DDEARO COCC[N@@H+]1CCCN(C(=O)/C=C\c2ccccc2C#N)CC1 ZINC000096035551 407224643 /nfs/dbraw/zinc/22/46/43/407224643.db2.gz OKKPQOGYSSJMPL-FPLPWBNLSA-N 1 0 313.401 1.752 50 30 DDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C(C)C)C(C)C)CC1 ZINC000097048559 407277112 /nfs/dbraw/zinc/27/71/12/407277112.db2.gz XGTSIAQGQUVZCG-INIZCTEOSA-N 1 0 308.470 1.798 50 30 DDEARO N#Cc1nccnc1NCc1ccccc1C[N@H+]1CCC[C@H]1CO ZINC000097081348 407278843 /nfs/dbraw/zinc/27/88/43/407278843.db2.gz QAXDHFOPKHVJRF-INIZCTEOSA-N 1 0 323.400 1.917 50 30 DDEARO N#Cc1ccc(CN2CC[N@@H+](C3CCOCC3)C[C@H](O)C2)cc1 ZINC000097681736 407301735 /nfs/dbraw/zinc/30/17/35/407301735.db2.gz HHUIOZFZJRQXTF-GOSISDBHSA-N 1 0 315.417 1.216 50 30 DDEARO N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])[C@@]12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2 ZINC000100035546 407307079 /nfs/dbraw/zinc/30/70/79/407307079.db2.gz QGJUIPDUBHWZPV-YQBUGCKMSA-N 1 0 315.417 1.158 50 30 in-man DDEARO N#CCC(=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000185560360 407452475 /nfs/dbraw/zinc/45/24/75/407452475.db2.gz SNTGYUSDXTZDNE-UHFFFAOYSA-N 1 0 320.824 1.882 50 30 DDEARO CCCN(CC#Cc1ccccc1)C(=O)C[C@H]1C[NH2+]CCO1 ZINC000055369093 521523258 /nfs/dbraw/zinc/52/32/58/521523258.db2.gz QICVJOUAEUWHDN-KRWDZBQOSA-N 1 0 300.402 1.655 50 30 DDEARO COCCOc1ccccc1CNC(=[NH2+])NC[C@H]1CCCO1 ZINC000058405074 524058132 /nfs/dbraw/zinc/05/81/32/524058132.db2.gz SSGKKEAKGGBIPY-CQSZACIVSA-N 1 0 307.394 1.295 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H]2CCC[C@H]2C(=O)NC)CC1 ZINC000330578926 526576236 /nfs/dbraw/zinc/57/62/36/526576236.db2.gz PMBNMBNNQGQDGJ-HUUCEWRRSA-N 1 0 322.453 1.445 50 30 DDEARO CCC#CC[NH+]1CCC(CNC(=O)c2c(Cl)cnn2C)CC1 ZINC000822523073 758216374 /nfs/dbraw/zinc/21/63/74/758216374.db2.gz VSIMMNVVPPMDKZ-UHFFFAOYSA-N 1 0 322.840 1.929 50 30 DDEARO C[NH+](C)CCCNC(=O)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000006661194 181367416 /nfs/dbraw/zinc/36/74/16/181367416.db2.gz VCCBUHPKNKFGIS-UHFFFAOYSA-N 1 0 320.418 1.115 50 30 DDEARO C[NH+](C)CC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#N ZINC000095939897 193451735 /nfs/dbraw/zinc/45/17/35/193451735.db2.gz FVGQUZMHDUSWTI-UHFFFAOYSA-N 1 0 313.398 1.563 50 30 DDEARO C=C(Cl)CN1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105915283 194168251 /nfs/dbraw/zinc/16/82/51/194168251.db2.gz PVABPVURXPEZBV-OAHLLOKOSA-N 1 0 301.862 1.466 50 30 DDEARO COC(=O)[C@]12C[N@H+](Cc3ccc(C#N)cc3)C[C@H]1COCC2 ZINC000328588584 533644085 /nfs/dbraw/zinc/64/40/85/533644085.db2.gz JIMGXACBVZOTKH-DOTOQJQBSA-N 1 0 300.358 1.570 50 30 DDEARO CCOCC[NH+]1CCN(CCOc2ccccc2C#N)CC1 ZINC000069700643 406757794 /nfs/dbraw/zinc/75/77/94/406757794.db2.gz OULOFJBCOJZWEH-UHFFFAOYSA-N 1 0 303.406 1.591 50 30 DDEARO N#Cc1cccc(OCC[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000069926372 406790947 /nfs/dbraw/zinc/79/09/47/406790947.db2.gz BSMUZUOBGOVFHI-MRXNPFEDSA-N 1 0 311.389 1.941 50 30 DDEARO C[C@@H]1CN(C(=O)CC[NH2+]Cc2cccc(C#N)c2)C[C@@H](C)O1 ZINC000071837104 406849524 /nfs/dbraw/zinc/84/95/24/406849524.db2.gz WJUYKWNTYXWHOF-ZIAGYGMSSA-N 1 0 301.390 1.674 50 30 DDEARO C[C@@H](O)C[N@@H+]1CCN(CCOc2ccccc2C#N)C[C@H]1C ZINC000071864587 406855101 /nfs/dbraw/zinc/85/51/01/406855101.db2.gz NQLMLVXRYWVBOH-HUUCEWRRSA-N 1 0 303.406 1.324 50 30 DDEARO Cc1[nH]c(NC(=O)CSc2nc(N)cc(N)[nH+]2)c(C#N)c1C ZINC000015081437 406878493 /nfs/dbraw/zinc/87/84/93/406878493.db2.gz ZWLBCMHBLQWSQE-UHFFFAOYSA-N 1 0 317.378 1.188 50 30 DDEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(-n3nccn3)cc2)CC1 ZINC000057171911 407213920 /nfs/dbraw/zinc/21/39/20/407213920.db2.gz PSFWRYPPHHBKTH-UHFFFAOYSA-N 1 0 309.373 1.551 50 30 DDEARO CCN(C[C@H](C)C#N)C(=O)C[NH2+][C@@H](CCO)C1CCCCC1 ZINC000095466618 407214438 /nfs/dbraw/zinc/21/44/38/407214438.db2.gz CEJJUNSLIYVFGE-ZBFHGGJFSA-N 1 0 309.454 1.915 50 30 DDEARO N#Cc1cc(NCC2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-] ZINC000097144809 407283103 /nfs/dbraw/zinc/28/31/03/407283103.db2.gz LOLRDKPUDJIITO-UHFFFAOYSA-N 1 0 304.350 1.583 50 30 DDEARO C[N@@H+]1CCCN(C(=O)CSCc2ccc(C#N)cc2)CC1 ZINC000097364289 407292147 /nfs/dbraw/zinc/29/21/47/407292147.db2.gz QYGJFWBTZLRGFO-UHFFFAOYSA-N 1 0 303.431 1.956 50 30 DDEARO C=CCn1c(C[NH3+])nnc1SCc1nc(C(F)(F)F)no1 ZINC000426545259 419501883 /nfs/dbraw/zinc/50/18/83/419501883.db2.gz ZKMZCFBPCVLNDT-UHFFFAOYSA-N 1 0 320.300 1.617 50 30 DDEARO COC(=O)CC[N@@H+](CC(=O)NC1(C#N)CCCCC1)CC(C)C ZINC000050031922 277316906 /nfs/dbraw/zinc/31/69/06/277316906.db2.gz IPCLLJFXJKQWSR-UHFFFAOYSA-N 1 0 323.437 1.850 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C1CC1 ZINC000036095858 518303831 /nfs/dbraw/zinc/30/38/31/518303831.db2.gz YNTKPMZFWWJZHI-INIZCTEOSA-N 1 0 319.401 1.679 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1cc(C)ccc1C ZINC000036097373 518311405 /nfs/dbraw/zinc/31/14/05/518311405.db2.gz RJPLEQUBNYMNPK-GOSISDBHSA-N 1 0 305.418 1.763 50 30 DDEARO C#CCCC1(CCC(=O)N[C@@H](C)CN2CC[NH+](C)CC2)N=N1 ZINC000952881169 775634988 /nfs/dbraw/zinc/63/49/88/775634988.db2.gz KOGRONBGLZGKFV-AWEZNQCLSA-N 1 0 305.426 1.094 50 30 DDEARO CC(C)N1CC[C@H]([N@H+](C)CCOc2cccc(C#N)c2)C1=O ZINC000095406534 185355873 /nfs/dbraw/zinc/35/58/73/185355873.db2.gz PGZWRMRKQIKWSW-INIZCTEOSA-N 1 0 301.390 1.878 50 30 DDEARO NC(=O)c1ccc[n+](CC(=O)Nc2cccc3ccccc32)c1 ZINC000003591842 181037773 /nfs/dbraw/zinc/03/77/73/181037773.db2.gz PKNBWYBQHYBCTI-UHFFFAOYSA-O 1 0 306.345 1.865 50 30 DDEARO CCNC(=O)N[C@H]1C[N@@H+]([C@H](C)c2ccc(C#N)cc2)C[C@@H]1OC ZINC000110601772 353960966 /nfs/dbraw/zinc/96/09/66/353960966.db2.gz SIMWMYPMNZTNFO-KCXAZCMYSA-N 1 0 316.405 1.638 50 30 DDEARO C=CCN1C[C@H](C(=O)NCC2([NH+](C)C)CCCCC2)CC1=O ZINC000584884492 354788906 /nfs/dbraw/zinc/78/89/06/354788906.db2.gz XRENOUJQLGJLNY-CQSZACIVSA-N 1 0 307.438 1.402 50 30 DDEARO C=C(C)C[NH2+]C[C@@]1(O)CCCN(Cc2ccccc2F)C1=O ZINC000012298138 406840090 /nfs/dbraw/zinc/84/00/90/406840090.db2.gz KJMDPGOTDQFNGU-KRWDZBQOSA-N 1 0 306.381 1.845 50 30 DDEARO N#CCc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@H]2CCO)cc1 ZINC000013115773 406857913 /nfs/dbraw/zinc/85/79/13/406857913.db2.gz QRSDHIYNDDRQCH-DLBZAZTESA-N 1 0 318.417 1.729 50 30 DDEARO C=C(C)C[NH2+]C[C@]1(O)CCCN(Cc2ccc(F)cc2)C1=O ZINC000012456642 406844974 /nfs/dbraw/zinc/84/49/74/406844974.db2.gz IZOPMVMLSMQIHE-QGZVFWFLSA-N 1 0 306.381 1.845 50 30 DDEARO CCN(C[C@H](C)C#N)C(=O)CN1CCC[C@H]([NH+]2CCCC2)C1 ZINC000077315880 406984202 /nfs/dbraw/zinc/98/42/02/406984202.db2.gz OQASWNIAKYPRDG-CVEARBPZSA-N 1 0 306.454 1.555 50 30 DDEARO CCNC(=O)N[C@H]1C[N@@H+]([C@@H](C)c2ccc(C#N)cc2)C[C@@H]1OC ZINC000096411342 407261162 /nfs/dbraw/zinc/26/11/62/407261162.db2.gz SIMWMYPMNZTNFO-RCBQFDQVSA-N 1 0 316.405 1.638 50 30 DDEARO Cn1c(CO)nnc1[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000097413335 407293842 /nfs/dbraw/zinc/29/38/42/407293842.db2.gz ACLQXJLYRXDBAH-HNNXBMFYSA-N 1 0 311.389 1.559 50 30 DDEARO CC[C@H]1CN(Cc2ccc(F)cc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906968 407366408 /nfs/dbraw/zinc/36/64/08/407366408.db2.gz WEWPCIMYFUJOKN-GUYCJALGSA-N 1 0 305.397 1.974 50 30 DDEARO Cn1cc([C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)cn1 ZINC000229560126 407666691 /nfs/dbraw/zinc/66/66/91/407666691.db2.gz RVHRUWMDKYUPRT-HOCLYGCPSA-N 1 0 301.394 1.365 50 30 DDEARO C[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)[C@H]1C[NH3+] ZINC000246613545 408304933 /nfs/dbraw/zinc/30/49/33/408304933.db2.gz SGNUMYNBMMEMSY-DOMZBBRYSA-N 1 0 307.419 1.447 50 30 DDEARO CC#CC(=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000252486020 408797527 /nfs/dbraw/zinc/79/75/27/408797527.db2.gz HHDWOUYJTHPDKF-UHFFFAOYSA-N 1 0 319.836 1.992 50 30 DDEARO CC(C)[NH+]=C(NCc1nc(C2CC2)no1)NC[C@@H]1CCCCO1 ZINC000195564387 222204812 /nfs/dbraw/zinc/20/48/12/222204812.db2.gz DPIDLJVZYFKLRV-ZDUSSCGKSA-N 1 0 321.425 1.960 50 30 DDEARO N#Cc1cnc(NC[C@H]2CC[N@@H+](C3CCCCC3)C2)nc1N ZINC000584884591 422302852 /nfs/dbraw/zinc/30/28/52/422302852.db2.gz IRTDYWAWCDGUGN-GFCCVEGCSA-N 1 0 300.410 1.419 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H](C)[NH3+])c1C#N ZINC000272416912 302009047 /nfs/dbraw/zinc/00/90/47/302009047.db2.gz AUDGKXRXUPDLSM-TZMCWYRMSA-N 1 0 307.419 1.757 50 30 DDEARO C=CCC(=O)NC[C@H]1CC[N@H+](Cc2cccc3nonc32)C1 ZINC000067790588 518685701 /nfs/dbraw/zinc/68/57/01/518685701.db2.gz DMQLVSCQJJWEIO-GFCCVEGCSA-N 1 0 300.362 1.737 50 30 DDEARO CN1CCO[C@@H](C[NH2+]Cc2cccc(OCCCC#N)c2)C1 ZINC000069815171 523940554 /nfs/dbraw/zinc/94/05/54/523940554.db2.gz IJPCWGCTESDPOL-KRWDZBQOSA-N 1 0 303.406 1.789 50 30 DDEARO C[C@H]([NH2+]CC(=O)NC1(C#N)CCCCC1)[C@H](C)n1cccn1 ZINC000069741377 525303733 /nfs/dbraw/zinc/30/37/33/525303733.db2.gz LOERSPYZDIYQCU-KBPBESRZSA-N 1 0 303.410 1.765 50 30 DDEARO CN1C[C@@H](C[N@H+](C)Cc2ccc(C#CC(C)(C)O)s2)CC1=O ZINC000823709241 758345595 /nfs/dbraw/zinc/34/55/95/758345595.db2.gz QAKVHEVGHWQPGS-CYBMUJFWSA-N 1 0 320.458 1.781 50 30 DDEARO COC(=O)c1ccccc1NC(=O)C[n+]1cc2ccccc2cn1 ZINC000002532621 180932594 /nfs/dbraw/zinc/93/25/94/180932594.db2.gz KPVYIKLKDCPFPN-UHFFFAOYSA-O 1 0 322.344 1.948 50 30 DDEARO CN(Cc1ccccc1)C(=O)CCNC(=[NH2+])N1CCSCC1 ZINC000195529983 354296161 /nfs/dbraw/zinc/29/61/61/354296161.db2.gz JEHQUEIJWPGGQM-UHFFFAOYSA-N 1 0 320.462 1.399 50 30 DDEARO CCc1nc(N2CC[NH2+]CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020358387 406888025 /nfs/dbraw/zinc/88/80/25/406888025.db2.gz LIRQNKYHFPWBRJ-UHFFFAOYSA-N 1 0 300.406 1.777 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)NCCCn2ccnc2C)CC1 ZINC000078602460 407035168 /nfs/dbraw/zinc/03/51/68/407035168.db2.gz BPTYCKILPBEYIC-UHFFFAOYSA-N 1 0 319.453 1.921 50 30 DDEARO C[N@@H+]1C[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc(C#N)cc1)C2 ZINC000091694897 407183053 /nfs/dbraw/zinc/18/30/53/407183053.db2.gz YMLACRUZUIVVJX-ZIAGYGMSSA-N 1 0 305.403 1.273 50 30 DDEARO O=C(NCC#Cc1ccccc1)NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000106838828 407362243 /nfs/dbraw/zinc/36/22/43/407362243.db2.gz OCCACHOOMRIYIQ-DLBZAZTESA-N 1 0 313.401 1.201 50 30 DDEARO C[C@@H](C[N@H+]1C[C@H](C)C[C@H](C)C1)NS(=O)(=O)CCCC#N ZINC000110682485 407399700 /nfs/dbraw/zinc/39/97/00/407399700.db2.gz OJIPSSBNVRHKET-MJBXVCDLSA-N 1 0 301.456 1.576 50 30 DDEARO CC(C)[N@@H+]1CCCC[C@@H]1C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 ZINC000221786433 407551474 /nfs/dbraw/zinc/55/14/74/407551474.db2.gz IQSHRGAKYYXLMN-JKSUJKDBSA-N 1 0 304.438 1.448 50 30 DDEARO C[C@@H](C(=O)N(C)CCC#N)N1CC[C@@H](C[NH+]2CCCCC2)C1 ZINC000229838858 407672459 /nfs/dbraw/zinc/67/24/59/407672459.db2.gz RXCBKCLHBHJKCV-HOTGVXAUSA-N 1 0 306.454 1.555 50 30 DDEARO CC[C@@H](C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1)[NH+](C)C ZINC000268731392 408180084 /nfs/dbraw/zinc/18/00/84/408180084.db2.gz LSVTYTOLDXEWBQ-IRXDYDNUSA-N 1 0 314.433 1.563 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C ZINC000246803412 408344888 /nfs/dbraw/zinc/34/48/88/408344888.db2.gz SYZZXNCAUVWDPZ-HIFRSBDPSA-N 1 0 319.430 1.724 50 30 DDEARO CC(C)[N@@H+]1CCCC[C@H]1C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 ZINC000108085629 418498984 /nfs/dbraw/zinc/49/89/84/418498984.db2.gz IQSHRGAKYYXLMN-HOTGVXAUSA-N 1 0 304.438 1.448 50 30 DDEARO CC[N@H+](CCN1CCCS1(=O)=O)[C@H](C)c1ccc(C#N)cc1 ZINC000108124488 279189154 /nfs/dbraw/zinc/18/91/54/279189154.db2.gz KHNPBNZCADLUPA-CQSZACIVSA-N 1 0 321.446 1.977 50 30 DDEARO C[C@H]1CCC[N@H+](CCNC(=O)N2CCn3nc(C#N)cc3C2)C1 ZINC000534664270 334323269 /nfs/dbraw/zinc/32/32/69/334323269.db2.gz LLEMZZSRCSINFH-ZDUSSCGKSA-N 1 0 316.409 1.012 50 30 DDEARO C=CCOc1ccc(C[N@@H+](C)[C@@H](C)C(=O)N2CCNC2=O)cc1 ZINC000024993361 519031289 /nfs/dbraw/zinc/03/12/89/519031289.db2.gz XAMNTBCFCCAFDA-ZDUSSCGKSA-N 1 0 317.389 1.624 50 30 DDEARO CC[NH+]=C(NCc1cccc(NC(C)=O)c1)N[C@H](C)COC ZINC000073579727 696405663 /nfs/dbraw/zinc/40/56/63/696405663.db2.gz LWWUBTZCZQLPCW-GFCCVEGCSA-N 1 0 306.410 1.735 50 30 DDEARO C=CC[NH+]=C(NCCc1noc(CC)n1)NCc1ccco1 ZINC000095405738 696603124 /nfs/dbraw/zinc/60/31/24/696603124.db2.gz PLTNYSUGIIEUHO-UHFFFAOYSA-N 1 0 303.366 1.689 50 30 DDEARO COCCC[NH+]=C(NCc1cccc(OC)c1O)N1CCCC1 ZINC000095405075 696603236 /nfs/dbraw/zinc/60/32/36/696603236.db2.gz KCWFUXPHLDEKCF-UHFFFAOYSA-N 1 0 321.421 1.979 50 30 DDEARO CC[N@@H+]1C[C@@H](NS(=O)(=O)c2ccsc2C#N)C(C)(C)C1 ZINC000952994213 721534501 /nfs/dbraw/zinc/53/45/01/721534501.db2.gz XGVMMLNHEWUOJX-GFCCVEGCSA-N 1 0 313.448 1.628 50 30 DDEARO C#CCCC1(CCC(=O)N2CCOC[C@@H]2[C@@H]2CCC[N@H+]2C)N=N1 ZINC000952880007 775631263 /nfs/dbraw/zinc/63/12/63/775631263.db2.gz IRVMKCYJSSKYEN-LSDHHAIUSA-N 1 0 318.421 1.664 50 30 DDEARO NC(=NO)c1ccc2[nH]c(-c3ccc(C(=[NH2+])NO)cc3)nc2c1 ZINC000072284312 191103886 /nfs/dbraw/zinc/10/38/86/191103886.db2.gz WURUFYYFJWPVCD-UHFFFAOYSA-N 1 0 310.317 1.629 50 30 DDEARO C=C(C)C[N@H+]1CC[C@@H](N(Cc2nnc(C3CC3)n2C)C(C)=O)C1 ZINC000089914042 353781873 /nfs/dbraw/zinc/78/18/73/353781873.db2.gz WVCLBJICKPDBCP-OAHLLOKOSA-N 1 0 317.437 1.691 50 30 DDEARO CC[C@@H](C(=O)N1CCC(NC(=[NH2+])NC)CC1)c1ccccc1 ZINC000058406124 184113761 /nfs/dbraw/zinc/11/37/61/184113761.db2.gz VLINNKQFCOKSNA-OAHLLOKOSA-N 1 0 302.422 1.705 50 30 DDEARO CCNC(NC1CCN(c2cc(OC)cc(OC)c2)CC1)=[NH+]C ZINC000156350133 197106164 /nfs/dbraw/zinc/10/61/64/197106164.db2.gz IMFNVQNJWGJRGH-UHFFFAOYSA-N 1 0 320.437 1.858 50 30 DDEARO COc1c2c(cc3c1[C@@H](C#CC[NH+](C)C)N(C)CC3)OCO2 ZINC000000487545 406649695 /nfs/dbraw/zinc/64/96/95/406649695.db2.gz HCRWMYVSNAZZNT-CYBMUJFWSA-N 1 0 302.374 1.518 50 30 biogenic DDEARO NC(=O)c1ccc[n+](CC(=O)c2cc3ccccc3oc2=O)c1 ZINC000001815063 406678204 /nfs/dbraw/zinc/67/82/04/406678204.db2.gz IBNHULABOVIOAR-UHFFFAOYSA-O 1 0 309.301 1.062 50 30 DDEARO C=CCNC(=O)C[N@@H+]1CCCN(c2nc3ccccc3[nH]2)CC1 ZINC000069617932 406743377 /nfs/dbraw/zinc/74/33/77/406743377.db2.gz FYGOLCUQDMPACT-UHFFFAOYSA-N 1 0 313.405 1.377 50 30 DDEARO C[C@@H]1CN(C(=O)CC[NH2+]Cc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000071837091 406850589 /nfs/dbraw/zinc/85/05/89/406850589.db2.gz ZBCAXBIOEXAIDX-ZIAGYGMSSA-N 1 0 301.390 1.674 50 30 DDEARO N#Cc1cccc(OCC[NH2+]C[C@H]2CCCN2c2cccnn2)c1 ZINC000075128954 406924269 /nfs/dbraw/zinc/92/42/69/406924269.db2.gz CDGSZBYQMNEBER-MRXNPFEDSA-N 1 0 323.400 1.986 50 30 DDEARO CC(C)[N@@H+]1CCCC[C@H]1C(=O)N1CCN(C2CC2)[C@H](C#N)C1 ZINC000095401015 407213329 /nfs/dbraw/zinc/21/33/29/407213329.db2.gz IQSHRGAKYYXLMN-CVEARBPZSA-N 1 0 304.438 1.448 50 30 DDEARO CCOC(=O)N1CCC(NC(=[NH2+])NCc2ccccn2)CC1 ZINC000170621534 407458446 /nfs/dbraw/zinc/45/84/46/407458446.db2.gz HIODLDNMBCDICY-UHFFFAOYSA-N 1 0 305.382 1.107 50 30 DDEARO N#Cc1ccccc1C(=O)N1CCCO[C@@H](C[NH+]2CCCC2)C1 ZINC000221302075 407545605 /nfs/dbraw/zinc/54/56/05/407545605.db2.gz XLEZDRUOQRIAAB-INIZCTEOSA-N 1 0 313.401 1.885 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] ZINC000261597843 407548231 /nfs/dbraw/zinc/54/82/31/407548231.db2.gz PFWKXLGHZLKOSK-BXUZGUMPSA-N 1 0 307.419 1.615 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCCC[C@@H]1[C@@H](C)[NH3+] ZINC000227923588 407639007 /nfs/dbraw/zinc/63/90/07/407639007.db2.gz MRRAPVYKQBAYBV-TZMCWYRMSA-N 1 0 307.419 1.757 50 30 DDEARO COc1cc[nH+]c(N2CCN(c3nc(C)ccc3C#N)CC2)c1 ZINC000161204869 408570826 /nfs/dbraw/zinc/57/08/26/408570826.db2.gz RFRJTGAGMCOCJT-UHFFFAOYSA-N 1 0 309.373 1.992 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCCC[C@H]2[C@H](C)[NH3+])c1C#N ZINC000272416907 292573916 /nfs/dbraw/zinc/57/39/16/292573916.db2.gz AUDGKXRXUPDLSM-JSGCOSHPSA-N 1 0 307.419 1.757 50 30 DDEARO N#Cc1c[nH]c(C(=O)N2CC[NH+](C3Cc4ccccc4C3)CC2)c1 ZINC000426487344 419485025 /nfs/dbraw/zinc/48/50/25/419485025.db2.gz KLNLASKWILUAID-UHFFFAOYSA-N 1 0 320.396 1.812 50 30 DDEARO C=CCn1c(SCCn2cccn2)nnc1C1CC[NH2+]CC1 ZINC000426489717 419488228 /nfs/dbraw/zinc/48/82/28/419488228.db2.gz WECVEKLPNYSXMX-UHFFFAOYSA-N 1 0 318.450 1.920 50 30 DDEARO CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H]1C[NH+]1CCCCC1 ZINC000246231765 280101876 /nfs/dbraw/zinc/10/18/76/280101876.db2.gz UAJBDOAPTJWWDD-FUHWJXTLSA-N 1 0 320.481 1.991 50 30 DDEARO Cc1cccc(NC(=[NH2+])NC[C@@H]2CN3CCCC[C@@H]3CO2)c1 ZINC000090064943 696581547 /nfs/dbraw/zinc/58/15/47/696581547.db2.gz WFDWGPBSHUBWIZ-HZPDHXFCSA-N 1 0 302.422 1.975 50 30 DDEARO CC(C)[C@H]([NH2+]C[C@]1(C#N)C[C@H]1S(C)(=O)=O)C1(CO)CCC1 ZINC000952992556 721533975 /nfs/dbraw/zinc/53/39/75/721533975.db2.gz NTLYFLJNBUSHLF-VNHYZAJKSA-N 1 0 314.451 1.090 50 30 DDEARO CC[C@@H](C)NC(=O)CCNC(NCCCOCC(C)C)=[NH+]C ZINC000095397716 185353322 /nfs/dbraw/zinc/35/33/22/185353322.db2.gz AXPJTTAQAOXFDH-CQSZACIVSA-N 1 0 314.474 1.519 50 30 DDEARO COc1ccc([C@@H]2C[C@]34O[C@@]3(C#N)C(=O)O[C@@]4(C)C[N@@H+]2C)cc1 ZINC000021964570 352175892 /nfs/dbraw/zinc/17/58/92/352175892.db2.gz JTTWLFFOUPAUQL-QSPRXWTASA-N 1 0 314.341 1.419 50 30 DDEARO CCOCCC[NH+]=C(NC[C@@H]1CCCO1)N[C@H](C)COC ZINC000073579207 353259840 /nfs/dbraw/zinc/25/98/40/353259840.db2.gz XODFHSVWJICIFC-KGLIPLIRSA-N 1 0 301.431 1.162 50 30 DDEARO CCOCCCNC(NCC[C@H](C)OC)=[NH+]CCCOC ZINC000075127795 353349453 /nfs/dbraw/zinc/34/94/53/353349453.db2.gz KZEPPVGOZCRJPG-AWEZNQCLSA-N 1 0 303.447 1.410 50 30 DDEARO CC[NH+]=C(NCCc1ccc(S(C)(=O)=O)cc1)NC1CC1 ZINC000252478260 354383261 /nfs/dbraw/zinc/38/32/61/354383261.db2.gz AHAWATOCAWTHFG-UHFFFAOYSA-N 1 0 309.435 1.350 50 30 DDEARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000600865145 358332236 /nfs/dbraw/zinc/33/22/36/358332236.db2.gz XSZCYEQIMKXJMC-INIZCTEOSA-N 1 0 302.378 1.479 50 30 DDEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccccc2SC)n1 ZINC000018152575 182095167 /nfs/dbraw/zinc/09/51/67/182095167.db2.gz ZCINFDGYALNISU-UHFFFAOYSA-N 1 0 319.390 1.697 50 30 DDEARO Cc1cnc(C[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)cn1 ZINC000065502534 184356020 /nfs/dbraw/zinc/35/60/20/184356020.db2.gz OHXJSADBFYJFMA-OAHLLOKOSA-N 1 0 308.389 1.986 50 30 DDEARO CCN(C[C@H](C)C#N)C(=O)C[NH2+][C@H](CCO)C1CCCCC1 ZINC000095466620 221482349 /nfs/dbraw/zinc/48/23/49/221482349.db2.gz CEJJUNSLIYVFGE-GDBMZVCRSA-N 1 0 309.454 1.915 50 30 DDEARO N#Cc1ccc(NCC[NH+]2CCC(CO)CC2)c([N+](=O)[O-])c1 ZINC000068764342 406661149 /nfs/dbraw/zinc/66/11/49/406661149.db2.gz BXXHFOSFESVDTN-UHFFFAOYSA-N 1 0 304.350 1.583 50 30 DDEARO C[C@@H](Cn1cccn1)[NH2+]C[C@H](O)COc1ccc(C#N)cc1 ZINC000069777885 406772106 /nfs/dbraw/zinc/77/21/06/406772106.db2.gz KJLFKLMNYPFPHI-ZFWWWQNUSA-N 1 0 300.362 1.173 50 30 DDEARO C=C(C)C[NH2+]Cc1cccc(OC[C@@H](O)CN2CCOCC2)c1 ZINC000015061953 406878389 /nfs/dbraw/zinc/87/83/89/406878389.db2.gz QSFLNPXMPKANIL-KRWDZBQOSA-N 1 0 320.433 1.424 50 30 DDEARO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000012381136 406844453 /nfs/dbraw/zinc/84/44/53/406844453.db2.gz NVIPAQYCIHIPEE-KRWDZBQOSA-N 1 0 320.408 1.737 50 30 DDEARO C=CCn1cc(CN2CCC[C@](O)(C[NH+]3CCCC3)C2)c(C)n1 ZINC000077458150 406991639 /nfs/dbraw/zinc/99/16/39/406991639.db2.gz DCLQQFZALAXEAQ-SFHVURJKSA-N 1 0 318.465 1.800 50 30 DDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH2+][C@H](C)C(C)(C)C)CC1 ZINC000091620638 407181944 /nfs/dbraw/zinc/18/19/44/407181944.db2.gz HSUGPGVZQRDVBC-HUUCEWRRSA-N 1 0 308.470 1.703 50 30 DDEARO CC1CC[NH+](CC(=O)NCCOc2ccc(CC#N)cc2)CC1 ZINC000095416953 407213573 /nfs/dbraw/zinc/21/35/73/407213573.db2.gz CJORQQGQKMMQOB-UHFFFAOYSA-N 1 0 315.417 1.980 50 30 DDEARO CC[C@H]1CN(Cc2cc(C#N)ccc2F)CC[N@@H+]1C[C@H](C)O ZINC000106906765 407366611 /nfs/dbraw/zinc/36/66/11/407366611.db2.gz XZIUFPYWNSGKGJ-BBRMVZONSA-N 1 0 305.397 1.974 50 30 DDEARO C[C@H](Sc1nnnn1CC[NH+](C)C)c1cccc(C#N)c1 ZINC000225500110 407590110 /nfs/dbraw/zinc/59/01/10/407590110.db2.gz UUDBJJRQACBERL-NSHDSACASA-N 1 0 302.407 1.960 50 30 DDEARO C[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000241439921 222211290 /nfs/dbraw/zinc/21/12/90/222211290.db2.gz NNMKPNOIKJIZSD-IUODEOHRSA-N 1 0 307.419 1.318 50 30 DDEARO N#Cc1ccc(N[C@@H](CO)C[NH+]2CCCCC2)c([N+](=O)[O-])c1 ZINC000239672632 303195542 /nfs/dbraw/zinc/19/55/42/303195542.db2.gz BUILASHAAKAFCU-CYBMUJFWSA-N 1 0 304.350 1.725 50 30 DDEARO CN1CCO[C@H](CNC(NCc2ccccc2F)=[NH+]C2CC2)C1 ZINC000095397075 696603054 /nfs/dbraw/zinc/60/30/54/696603054.db2.gz ILEYFWUCALXDEV-OAHLLOKOSA-N 1 0 320.412 1.354 50 30 DDEARO C#CCCC1(CCC(=O)NCC2CC[NH+](CCO)CC2)N=N1 ZINC000952882076 775638780 /nfs/dbraw/zinc/63/87/80/775638780.db2.gz PAECXGOYHRJFNV-UHFFFAOYSA-N 1 0 306.410 1.163 50 30 DDEARO C[C@H](O)C[N@@H+]1CCN(CCOc2ccccc2C#N)C[C@@H]1C ZINC000229375245 257260217 /nfs/dbraw/zinc/26/02/17/257260217.db2.gz NQLMLVXRYWVBOH-GJZGRUSLSA-N 1 0 303.406 1.324 50 30 DDEARO COCC[N@@H+]1CCN(CCOc2cccc(C#N)c2)C[C@H]1C ZINC000069740199 406764876 /nfs/dbraw/zinc/76/48/76/406764876.db2.gz HYTTYECBMYRDBS-OAHLLOKOSA-N 1 0 303.406 1.590 50 30 DDEARO C[NH+]=C(NCC(C)C)NC[C@@H](O)c1cc(OC)ccc1OC ZINC000073267891 406889469 /nfs/dbraw/zinc/88/94/69/406889469.db2.gz LZNSEBLFOSNWRH-CQSZACIVSA-N 1 0 309.410 1.558 50 30 DDEARO N#Cc1cccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)c1 ZINC000030665528 406933291 /nfs/dbraw/zinc/93/32/91/406933291.db2.gz VRMXLNCYXYJLAZ-ROUUACIJSA-N 1 0 315.417 1.385 50 30 DDEARO N#CCCCCS(=O)(=O)N1CC[C@H](C[NH+]2CCCCC2)C1 ZINC000096428573 407264722 /nfs/dbraw/zinc/26/47/22/407264722.db2.gz DPSNORUYLDKELQ-OAHLLOKOSA-N 1 0 313.467 1.818 50 30 DDEARO N#CCCCCS(=O)(=O)N1CC[C@@H](C[NH+]2CCCCC2)C1 ZINC000096428572 407264874 /nfs/dbraw/zinc/26/48/74/407264874.db2.gz DPSNORUYLDKELQ-HNNXBMFYSA-N 1 0 313.467 1.818 50 30 DDEARO C#CCN(C(=O)N[C@H](C)CN1CC[NH+](C)CC1)C1CCCC1 ZINC000097014189 407275432 /nfs/dbraw/zinc/27/54/32/407275432.db2.gz IPOVRXRZIMZMDT-OAHLLOKOSA-N 1 0 306.454 1.210 50 30 DDEARO CC(C)(C[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)C(N)=O ZINC000097237694 407289779 /nfs/dbraw/zinc/28/97/79/407289779.db2.gz XQYJDANSIANZDN-UHFFFAOYSA-N 1 0 314.433 1.624 50 30 DDEARO N#Cc1ccc(O[C@@H]2CCOC[C@H]2[NH2+]C2CCOCC2)cc1 ZINC000219797658 407535919 /nfs/dbraw/zinc/53/59/19/407535919.db2.gz TUSXFJYQJVYJQZ-IAGOWNOFSA-N 1 0 302.374 1.863 50 30 DDEARO C[C@@H]1C[N@H+](CCOc2ccc(C#N)cc2)C[C@H]1N1CCOCC1 ZINC000241409077 407911053 /nfs/dbraw/zinc/91/10/53/407911053.db2.gz NEKRUBZXDMHRFW-CRAIPNDOSA-N 1 0 315.417 1.590 50 30 DDEARO COc1ncc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cn1 ZINC000067694584 278087043 /nfs/dbraw/zinc/08/70/43/278087043.db2.gz RDDBHLXGPJMCKD-GXFFZTMASA-N 1 0 322.372 1.692 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)NC[C@](C)(O)c2ccccc2)CC1 ZINC000072285094 518859510 /nfs/dbraw/zinc/85/95/10/518859510.db2.gz AUOUOATVWAYJEE-SFHVURJKSA-N 1 0 317.433 1.844 50 30 DDEARO C=CCNC(=O)N[C@H](C)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000056898588 518910567 /nfs/dbraw/zinc/91/05/67/518910567.db2.gz AZFUFPMYCDNJBA-CQSZACIVSA-N 1 0 302.422 1.985 50 30 DDEARO CC[C@@H](CNC(NCc1ncnn1C)=[NH+]C)Oc1ccccc1 ZINC000086667097 696566500 /nfs/dbraw/zinc/56/65/00/696566500.db2.gz DUJQOUNSJYUKDH-ZDUSSCGKSA-N 1 0 316.409 1.338 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000826779317 705870664 /nfs/dbraw/zinc/87/06/64/705870664.db2.gz ULPNFSFVZFYVGQ-UHFFFAOYSA-N 1 0 319.430 1.807 50 30 DDEARO C=CCn1c2ccccc2nc1C[N@@H+]1CC[C@]2(CC(=O)NC2=O)C1 ZINC000082120796 192359384 /nfs/dbraw/zinc/35/93/84/192359384.db2.gz WKUQCWSOHKXGHS-SFHVURJKSA-N 1 0 324.384 1.461 50 30 DDEARO COC(=O)[C@H](C#N)c1nc2ccccc2nc1C1CC[NH2+]CC1 ZINC000085432448 192504464 /nfs/dbraw/zinc/50/44/64/192504464.db2.gz PBOPPPCBOWCDBZ-GFCCVEGCSA-N 1 0 310.357 1.877 50 30 DDEARO C=CCn1c(=O)[nH]c2nc3cc([NH+]=CN(C)C)ccc3nc2c1=O ZINC000020151860 182192889 /nfs/dbraw/zinc/19/28/89/182192889.db2.gz CZIWTIKVTQSLAO-RQZCQDPDSA-N 1 0 324.344 1.453 50 30 DDEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)COc2ccc(C#N)cc2)C1 ZINC000058210284 184088670 /nfs/dbraw/zinc/08/86/70/184088670.db2.gz ISJHBJWISSDAQN-HNNXBMFYSA-N 1 0 301.390 1.784 50 30 DDEARO CCc1cc[n+](CC(=O)NC(=O)NCCCOC(C)C)cc1 ZINC000009545209 406811602 /nfs/dbraw/zinc/81/16/02/406811602.db2.gz YHOHEJYCHCMMOR-UHFFFAOYSA-O 1 0 308.402 1.177 50 30 DDEARO C=CC[NH2+]C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012203541 406839021 /nfs/dbraw/zinc/83/90/21/406839021.db2.gz PYRLTXODWRAYRQ-INIZCTEOSA-N 1 0 310.344 1.594 50 30 DDEARO Cc1cc(NC(=O)Nc2sc3c(c2C#N)CC[NH2+]C3)n(C)n1 ZINC000052797441 407157142 /nfs/dbraw/zinc/15/71/42/407157142.db2.gz UPKDKZUQZOHJDH-UHFFFAOYSA-N 1 0 316.390 1.951 50 30 DDEARO CCNC(=O)N[C@@H]1C[N@@H+]([C@@H](C)c2ccc(C#N)cc2)C[C@@H]1OC ZINC000096411341 407261497 /nfs/dbraw/zinc/26/14/97/407261497.db2.gz SIMWMYPMNZTNFO-MAZHCROVSA-N 1 0 316.405 1.638 50 30 DDEARO CC[C@@H]1C[C@@H](C[N@H+](CCC#N)CCN2CCOCC2)CCO1 ZINC000096003233 407222617 /nfs/dbraw/zinc/22/26/17/407222617.db2.gz QCNOMNQMCFIXKO-DLBZAZTESA-N 1 0 309.454 1.739 50 30 DDEARO N#Cc1cccc(N2CC[N@H+](Cc3ccccc3)C[C@@H](O)C2)n1 ZINC000097805589 407302679 /nfs/dbraw/zinc/30/26/79/407302679.db2.gz GJKXFARVQSSNIW-QGZVFWFLSA-N 1 0 308.385 1.636 50 30 DDEARO Cc1cc(Br)cn2cc(CCNC(=[NH2+])N(C)C)nc12 ZINC000170594892 407446477 /nfs/dbraw/zinc/44/64/77/407446477.db2.gz CSWRIWXPSKHKFG-UHFFFAOYSA-N 1 0 324.226 1.824 50 30 DDEARO C=C(C)CS(=O)(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000189792707 408110689 /nfs/dbraw/zinc/11/06/89/408110689.db2.gz QNOIEAGSQUTZSJ-UHFFFAOYSA-N 1 0 309.435 1.794 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@H]2C[NH3+])cc1Cl ZINC000168978243 408819478 /nfs/dbraw/zinc/81/94/78/408819478.db2.gz QWYKRCBOLYRFSB-GWCFXTLKSA-N 1 0 313.810 1.617 50 30 DDEARO CC[N@@H+]1CCCN(C[C@@H](O)COc2ccccc2C#N)CC1 ZINC000307900463 409779711 /nfs/dbraw/zinc/77/97/11/409779711.db2.gz RZHRWHALVVMMAU-MRXNPFEDSA-N 1 0 303.406 1.326 50 30 DDEARO C#CC[N@@H+](CCC(=O)N(CC#N)CC#N)[C@@H]1CCc2ccccc21 ZINC000058330240 518257158 /nfs/dbraw/zinc/25/71/58/518257158.db2.gz KDJQFFZKUGJZTP-GOSISDBHSA-N 1 0 320.396 1.875 50 30 DDEARO COCC[NH+]=C(NCc1ccc(Cl)nc1)N[C@H](C)COC ZINC000074577725 696414790 /nfs/dbraw/zinc/41/47/90/696414790.db2.gz AFQCBKIGDKWSEE-LLVKDONJSA-N 1 0 314.817 1.452 50 30 DDEARO N#C[C@H](NC(=O)[C@@H]1CC[N@@H+](C2CCCCC2)C1)[C@@H]1CCOC1 ZINC000095407905 185356421 /nfs/dbraw/zinc/35/64/21/185356421.db2.gz VLQIWXORBYFCDE-FMKPAKJESA-N 1 0 305.422 1.686 50 30 DDEARO CN(C)C(=[NH+]CCNc1nccc(C(F)(F)F)n1)N(C)C ZINC000097012190 185396879 /nfs/dbraw/zinc/39/68/79/185396879.db2.gz PYDGNEWCPYTHPA-UHFFFAOYSA-N 1 0 304.320 1.387 50 30 DDEARO CNS(=O)(=O)c1ccc(CNC(=[NH2+])NCCC(C)C)cc1 ZINC000075127884 353349763 /nfs/dbraw/zinc/34/97/63/353349763.db2.gz KJRLOZFGQQGRRM-UHFFFAOYSA-N 1 0 312.439 1.045 50 30 DDEARO CCn1ncc2c1CCC[C@H]2[NH2+][C@H](C)C(=O)N(C)CCC#N ZINC000076046985 353393387 /nfs/dbraw/zinc/39/33/87/353393387.db2.gz AFNKGTJTSGOJBU-TZMCWYRMSA-N 1 0 303.410 1.631 50 30 DDEARO N#Cc1ccc(N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)cn1 ZINC000267368032 206014299 /nfs/dbraw/zinc/01/42/99/206014299.db2.gz JHHZNGIBCYUWON-GOSISDBHSA-N 1 0 308.385 1.809 50 30 DDEARO C[C@H](C(=O)N(C)C)[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000040039564 183028626 /nfs/dbraw/zinc/02/86/26/183028626.db2.gz OIEIRWWWPANEJY-OAHLLOKOSA-N 1 0 314.433 1.543 50 30 DDEARO O=C(NCCC[NH2+]Cc1ccccc1)c1ccc(/C=N/O)nc1 ZINC000002231548 406683817 /nfs/dbraw/zinc/68/38/17/406683817.db2.gz SACUPWCAQVSODH-FYJGNVAPSA-N 1 0 312.373 1.799 50 30 DDEARO CNC(=O)C1CC[NH+](CCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000012737431 406851498 /nfs/dbraw/zinc/85/14/98/406851498.db2.gz BJZVIXZLWQBGJX-UHFFFAOYSA-N 1 0 314.389 1.345 50 30 DDEARO C#Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CC3)[C@H](O)C2)cc1 ZINC000072425275 406881439 /nfs/dbraw/zinc/88/14/39/406881439.db2.gz ZQBFSKDOZBKQHT-ZWKOTPCHSA-N 1 0 312.413 1.377 50 30 DDEARO C=CC[N@@H+](C[C@@H](O)COC)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036146931 406976658 /nfs/dbraw/zinc/97/66/58/406976658.db2.gz VUOUPEAHEUICLI-CVEARBPZSA-N 1 0 304.390 1.675 50 30 DDEARO N#Cc1cccc(C[NH2+]C[C@H]([C@@H]2CCOC2)N2CCOCC2)c1 ZINC000030665525 406933805 /nfs/dbraw/zinc/93/38/05/406933805.db2.gz VRMXLNCYXYJLAZ-QZTJIDSGSA-N 1 0 315.417 1.385 50 30 DDEARO CN(CCC#N)c1ccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)cc1 ZINC000089340314 407132018 /nfs/dbraw/zinc/13/20/18/407132018.db2.gz NFUMBRNKFGOHSY-HNNXBMFYSA-N 1 0 300.406 1.734 50 30 DDEARO Cc1c[nH+]ccc1NCCn1ccc2[nH]c(=O)c(C#N)cc2c1=O ZINC000067820998 407285861 /nfs/dbraw/zinc/28/58/61/407285861.db2.gz LCAZAGLIUHFSFY-UHFFFAOYSA-N 1 0 321.340 1.377 50 30 DDEARO N#C[C@@H]1CCCN1C(=O)C[NH2+][C@@]12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2 ZINC000100013465 407307151 /nfs/dbraw/zinc/30/71/51/407307151.db2.gz SYOKIDBDQMKNDQ-NHMCJKAESA-N 1 0 303.406 1.174 50 30 in-vitro DDEARO C=CCCO[C@@H](C)C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C ZINC000225617366 407598044 /nfs/dbraw/zinc/59/80/44/407598044.db2.gz BJFMAONMBNSGNB-GJZGRUSLSA-N 1 0 310.438 1.679 50 30 DDEARO C[C@]1(C#N)CCCN(C(=O)c2cc(F)ccc2OCC[NH3+])C1 ZINC000426635479 419520748 /nfs/dbraw/zinc/52/07/48/419520748.db2.gz NQZMGHMDQQEKHH-MRXNPFEDSA-N 1 0 305.353 1.929 50 30 DDEARO Cc1cccc(S(=O)(=O)N2CCC[C@@H]([C@@H](C)[NH3+])C2)c1C#N ZINC000272568641 281251033 /nfs/dbraw/zinc/25/10/33/281251033.db2.gz KVEYPKMAZCWTQP-CHWSQXEVSA-N 1 0 307.419 1.615 50 30 DDEARO C=CCN1C[C@@H](C(=O)N(C)CC[NH+]2CCC(C)CC2)CC1=O ZINC000019228104 518869627 /nfs/dbraw/zinc/86/96/27/518869627.db2.gz IUNCTFGZCFBLHT-HNNXBMFYSA-N 1 0 307.438 1.211 50 30 DDEARO C[NH+]=C(NCCS(=O)(=O)c1ccccc1)N1CCC(C)CC1 ZINC000095959573 696603388 /nfs/dbraw/zinc/60/33/88/696603388.db2.gz LTSKPFDKXMDFQN-UHFFFAOYSA-N 1 0 323.462 1.768 50 30 DDEARO CCNS(=O)(=O)[C@@H]1CCN(C/C=C\c2ccc(C#N)cc2)C1 ZINC000221755735 697756018 /nfs/dbraw/zinc/75/60/18/697756018.db2.gz FXMUPKWYIBYGBQ-MJSXRHKHSA-N 1 0 319.430 1.585 50 30 DDEARO CNN=C(C)[C@@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)[N+]1=O ZINC000885977639 708675240 /nfs/dbraw/zinc/67/52/40/708675240.db2.gz ZTUKHKFBPZNZES-OAHLLOKOSA-N 1 0 308.357 1.920 50 30 DDEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](CCC(=O)NC2CC2)C1 ZINC000065531011 184360708 /nfs/dbraw/zinc/36/07/08/184360708.db2.gz YKYMJMDJBDMVCW-CYBMUJFWSA-N 1 0 313.405 1.356 50 30 DDEARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)Nc2sccc2C#N)c1 ZINC000069585658 406740866 /nfs/dbraw/zinc/74/08/66/406740866.db2.gz WOVNAIUNZPFCHF-LLVKDONJSA-N 1 0 303.391 1.742 50 30 DDEARO Cn1ccc(C[N@@H+]2CCCN(c3ncccc3C#N)CC2)cc1=O ZINC000071824890 406847775 /nfs/dbraw/zinc/84/77/75/406847775.db2.gz HDTQWXUOYMLMSO-UHFFFAOYSA-N 1 0 323.400 1.364 50 30 DDEARO C[C@@H]1CN(C(=O)CC[NH2+]Cc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000071837084 406850415 /nfs/dbraw/zinc/85/04/15/406850415.db2.gz ZBCAXBIOEXAIDX-OKILXGFUSA-N 1 0 301.390 1.674 50 30 DDEARO C[C@@H](O)C[N@@H+]1CCN(Cc2cn3ccccc3c2C#N)C[C@H]1C ZINC000071877529 406859407 /nfs/dbraw/zinc/85/94/07/406859407.db2.gz BLAPBLSRFUDYNE-HUUCEWRRSA-N 1 0 312.417 1.698 50 30 DDEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012421424 406844743 /nfs/dbraw/zinc/84/47/43/406844743.db2.gz CLJJTCLXWKTXFW-MOPGFXCFSA-N 1 0 316.445 1.988 50 30 DDEARO C[N@@H+]1CCC[C@H](N2CCN(c3ccc(F)cc3C#N)CC2)C1 ZINC000078262929 407023568 /nfs/dbraw/zinc/02/35/68/407023568.db2.gz HUZUEDKCBSNISQ-INIZCTEOSA-N 1 0 302.397 1.914 50 30 DDEARO Cn1cc(CN2CCC[C@@](O)(C[NH+]3CCCC3)C2)cc1C#N ZINC000077301268 406984135 /nfs/dbraw/zinc/98/41/35/406984135.db2.gz OTIRRMRIHIIHNA-QGZVFWFLSA-N 1 0 302.422 1.319 50 30 DDEARO N#Cc1cc(C[N@@H+]2CC[C@H](CN3CCOCC3)C2)ccc1F ZINC000095965456 407218169 /nfs/dbraw/zinc/21/81/69/407218169.db2.gz MQANTRUJUVLTAB-OAHLLOKOSA-N 1 0 303.381 1.851 50 30 DDEARO N#Cc1cc(Br)ccc1N1CC[NH+](CCCO)CC1 ZINC000097212628 407288572 /nfs/dbraw/zinc/28/85/72/407288572.db2.gz RENVQBNXOZZLAT-UHFFFAOYSA-N 1 0 324.222 1.825 50 30 DDEARO Cn1cc(C[NH2+]C2CCN(C(=O)c3ccncc3)CC2)cc1C#N ZINC000190810405 408323276 /nfs/dbraw/zinc/32/32/76/408323276.db2.gz QTPFUTWIBOILBS-UHFFFAOYSA-N 1 0 323.400 1.686 50 30 DDEARO N#Cc1cccc(CS(=O)(=O)N2CC[N@@H+]3CCC[C@H]3C2)c1 ZINC000247555659 408492233 /nfs/dbraw/zinc/49/22/33/408492233.db2.gz QSENZZLAWKFPNR-HNNXBMFYSA-N 1 0 305.403 1.168 50 30 DDEARO Cc1c(CNc2ccc(N3CC[NH+](C)CC3)cn2)cc(C#N)n1C ZINC000048353486 418471410 /nfs/dbraw/zinc/47/14/10/418471410.db2.gz AETOWTSTKUPYJM-UHFFFAOYSA-N 1 0 324.432 1.964 50 30 DDEARO CCNC(NCCS(=O)(=O)c1ccc(Cl)cc1)=[NH+]CC ZINC000195522905 222204838 /nfs/dbraw/zinc/20/48/38/222204838.db2.gz YVAUMCCROWCOAF-UHFFFAOYSA-N 1 0 317.842 1.689 50 30 DDEARO CC(C)C[N@@H+]1CCN(C(=O)c2cc(C#N)c[nH]2)C[C@@H]1CCO ZINC000426506868 419496459 /nfs/dbraw/zinc/49/64/59/419496459.db2.gz VKUFDCPOVXMRNY-AWEZNQCLSA-N 1 0 304.394 1.051 50 30 DDEARO N#Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCC[C@@H]1C[NH3+] ZINC000124480043 279494246 /nfs/dbraw/zinc/49/42/46/279494246.db2.gz VJMSYDHGLJCBBB-SKDRFNHKSA-N 1 0 313.810 1.617 50 30 DDEARO N#Cc1cc2c(nc1N1C[C@H](O)[C@@H]([NH+]3CCCC3)C1)CCCC2 ZINC000670459035 484843227 /nfs/dbraw/zinc/84/32/27/484843227.db2.gz UJVCAFMDCQERPV-IRXDYDNUSA-N 1 0 312.417 1.477 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2cncnc2C)C1 ZINC000822523028 758216068 /nfs/dbraw/zinc/21/60/68/758216068.db2.gz KTKUMMJESMCEHB-OAHLLOKOSA-N 1 0 300.406 1.640 50 30 DDEARO N#CCc1cccc(C(=O)N2CC[NH+]([C@H]3CCC[C@H]3O)CC2)c1 ZINC000075606326 353371464 /nfs/dbraw/zinc/37/14/64/353371464.db2.gz WHCSRHZZPCSSIM-DLBZAZTESA-N 1 0 313.401 1.424 50 30 DDEARO Cc1ccc(S(=O)(=O)OC[C@H](O)C[NH2+]C(C)(C)C)cc1 ZINC000004071732 181069378 /nfs/dbraw/zinc/06/93/78/181069378.db2.gz YKVYOVCNJDNDAQ-GFCCVEGCSA-N 1 0 301.408 1.449 50 30 DDEARO N#Cc1ccc(C[N@@H+]2CCCO[C@@H](CN3CCOCC3)C2)cc1 ZINC000215949966 201475226 /nfs/dbraw/zinc/47/52/26/201475226.db2.gz BHXPZBMSRYTHNO-SFHVURJKSA-N 1 0 315.417 1.481 50 30 DDEARO N#Cc1ccc(NC(=O)NC[C@@]2(O)CCC[NH2+]C2)c2ccccc12 ZINC000097259357 193700881 /nfs/dbraw/zinc/70/08/81/193700881.db2.gz RPZLJEMOGWHCNV-GOSISDBHSA-N 1 0 324.384 1.947 50 30 DDEARO C[NH+](C)C1(CNS(=O)(=O)c2ccc(C#N)cc2)CCCC1 ZINC000041630788 183212612 /nfs/dbraw/zinc/21/26/12/183212612.db2.gz BPRUZFMQFXMBHO-UHFFFAOYSA-N 1 0 307.419 1.711 50 30 DDEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](CCC(=O)NC2CC2)C1 ZINC000065531009 184360756 /nfs/dbraw/zinc/36/07/56/184360756.db2.gz YKYMJMDJBDMVCW-ZDUSSCGKSA-N 1 0 313.405 1.356 50 30 DDEARO C=CC[NH+](CC=C)[C@H](CNc1ccc2nnnn2n1)C(C)C ZINC000012760529 406851065 /nfs/dbraw/zinc/85/10/65/406851065.db2.gz JTRCRNQTGYVJKP-CYBMUJFWSA-N 1 0 301.398 1.630 50 30 DDEARO Cc1c(NC[C@@H](C)N2CC[NH+](C)CC2)cc(C#N)cc1[N+](=O)[O-] ZINC000071899585 406864064 /nfs/dbraw/zinc/86/40/64/406864064.db2.gz ZEOGORTWMSJDLC-GFCCVEGCSA-N 1 0 317.393 1.823 50 30 DDEARO CC[C@H]1CN(CCOc2ccccc2C#N)CC[N@@H+]1C[C@@H](C)O ZINC000075129461 406923153 /nfs/dbraw/zinc/92/31/53/406923153.db2.gz NGGCTLXDTKTVLK-WBVHZDCISA-N 1 0 317.433 1.714 50 30 DDEARO N#Cc1cccc(OCC[N@@H+]2CC[C@H](CN3CCOCC3)C2)c1 ZINC000076040629 406950896 /nfs/dbraw/zinc/95/08/96/406950896.db2.gz TYGGAQPNESTBRX-KRWDZBQOSA-N 1 0 315.417 1.591 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC[C@@H]1[C@H](C)[NH3+] ZINC000226942974 407625665 /nfs/dbraw/zinc/62/56/65/407625665.db2.gz LQLSRZRMHUISBD-GXTWGEPZSA-N 1 0 307.419 1.757 50 30 DDEARO C[NH2+]CC1CCN(S(=O)(=O)c2ccc(C#N)cc2C)CC1 ZINC000227925332 407639369 /nfs/dbraw/zinc/63/93/69/407639369.db2.gz CBVLWJMECUFRHH-UHFFFAOYSA-N 1 0 307.419 1.487 50 30 DDEARO CN(CCC#N)c1ccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000229966705 407675558 /nfs/dbraw/zinc/67/55/58/407675558.db2.gz NFUMBRNKFGOHSY-OAHLLOKOSA-N 1 0 300.406 1.734 50 30 DDEARO C[C@H](O)C[N@@H+]1CCN(Cc2cn3ccccc3c2C#N)C[C@@H]1C ZINC000229527688 407664175 /nfs/dbraw/zinc/66/41/75/407664175.db2.gz BLAPBLSRFUDYNE-GJZGRUSLSA-N 1 0 312.417 1.698 50 30 DDEARO N#Cc1cc(S(=O)(=O)N2CC[N@@H+]3CCC[C@H]3C2)ccc1F ZINC000247492732 408482046 /nfs/dbraw/zinc/48/20/46/408482046.db2.gz MCOKBMGSBFXMMM-LBPRGKRZSA-N 1 0 309.366 1.166 50 30 DDEARO CN(CC(=O)N1CC[N@@H+]2CCCC[C@H]2C1)c1ccc(C#N)cn1 ZINC000248027721 408528658 /nfs/dbraw/zinc/52/86/58/408528658.db2.gz SOJYLGJBORLMCU-HNNXBMFYSA-N 1 0 313.405 1.086 50 30 DDEARO C[C@H]1CSCC[N@@H+]1C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000408512954 418805905 /nfs/dbraw/zinc/80/59/05/418805905.db2.gz XGYQKHSKOHKQKF-DZGCQCFKSA-N 1 0 306.431 1.930 50 30 DDEARO C=CCN(CC=C)C(=O)C[N@H+]1CC[C@@H](n2nc(C)cc2C)C1 ZINC000065491470 518762333 /nfs/dbraw/zinc/76/23/33/518762333.db2.gz NLFIUVRFHWHWBP-MRXNPFEDSA-N 1 0 302.422 1.947 50 30 DDEARO C[C@H](NC(NCc1ccccc1CO)=[NH+]C1CC1)[C@@H]1CCCO1 ZINC000075583233 696421988 /nfs/dbraw/zinc/42/19/88/696421988.db2.gz CKRXOOVURFOKPI-GUYCJALGSA-N 1 0 317.433 1.944 50 30 DDEARO C[NH+]=C(NC[C@H](C)N1CCOCC1)N[C@H](C)c1ccc(C)o1 ZINC000095397527 696603194 /nfs/dbraw/zinc/60/31/94/696603194.db2.gz QJCKAPUSJKTZRB-GXTWGEPZSA-N 1 0 308.426 1.535 50 30 DDEARO N#Cc1ccc(CN2CC[NH+](CCCCC(N)=O)CC2)cc1 ZINC000058203139 184087420 /nfs/dbraw/zinc/08/74/20/184087420.db2.gz CIPLLEUPJGOUCT-UHFFFAOYSA-N 1 0 300.406 1.331 50 30 DDEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012421425 406845911 /nfs/dbraw/zinc/84/59/11/406845911.db2.gz CLJJTCLXWKTXFW-RTBURBONSA-N 1 0 316.445 1.988 50 30 DDEARO C=CCNC(=O)NC(=O)C[N@H+](C)CCCOc1ccccc1 ZINC000029852653 406927974 /nfs/dbraw/zinc/92/79/74/406927974.db2.gz BVMZMNQVCGUADJ-UHFFFAOYSA-N 1 0 305.378 1.399 50 30 DDEARO C[N@H+](CC#CCNC(=O)c1ccc[nH]c1=O)Cc1ccccc1 ZINC000085470605 407102497 /nfs/dbraw/zinc/10/24/97/407102497.db2.gz WZLUQDIBCXUGNS-UHFFFAOYSA-N 1 0 309.369 1.240 50 30 DDEARO C#CCN1CCN(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)CC1 ZINC000089889783 407155910 /nfs/dbraw/zinc/15/59/10/407155910.db2.gz LSQRPDWYFSPKSV-INIZCTEOSA-N 1 0 306.454 1.069 50 30 DDEARO CC1CC[NH+](C[C@H](O)CNc2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000067373234 407272348 /nfs/dbraw/zinc/27/23/48/407272348.db2.gz BERGYPUQTFYZOM-CQSZACIVSA-N 1 0 318.377 1.971 50 30 DDEARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)c1cc(F)cc(C#N)c1 ZINC000067947722 407291271 /nfs/dbraw/zinc/29/12/71/407291271.db2.gz MFYZDOIBLFWPOR-INIZCTEOSA-N 1 0 319.380 1.880 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)cc1C(F)(F)F ZINC000125087143 407378358 /nfs/dbraw/zinc/37/83/58/407378358.db2.gz OPBCYVOWUIKMCS-VIFPVBQESA-N 1 0 319.308 1.299 50 30 DDEARO COC(CN1CCN([C@H](C)c2cccc(C#N)c2)CC1)OC ZINC000225452482 407587625 /nfs/dbraw/zinc/58/76/25/407587625.db2.gz PDUHNYXIVIMXMV-CQSZACIVSA-N 1 0 303.406 1.856 50 30 DDEARO C[NH+]=C(NCCCOC)NCc1cccc(OCCOC)c1 ZINC000095350532 696602789 /nfs/dbraw/zinc/60/27/89/696602789.db2.gz JRFDBIPQIPIHBU-UHFFFAOYSA-N 1 0 309.410 1.413 50 30 DDEARO C[N@@H+]1C[C@@]2(C)CN(C(=O)CNc3ccc(C#N)cc3)C[C@@]2(C)C1 ZINC000863947931 706044079 /nfs/dbraw/zinc/04/40/79/706044079.db2.gz SCNXATUYPJQJDS-HDICACEKSA-N 1 0 312.417 1.770 50 30 DDEARO N#Cc1cnc(NC[C@H]2CCC[N@@H+](C3CCCC3)C2)nc1N ZINC000826799177 759308684 /nfs/dbraw/zinc/30/86/84/759308684.db2.gz ATJWTPKPGPXJJF-GFCCVEGCSA-N 1 0 300.410 1.997 50 30 DDEARO CN(C)c1cc(CNC(=[NH2+])N2CCOCC2)c2ccccc2n1 ZINC000225455830 201711913 /nfs/dbraw/zinc/71/19/13/201711913.db2.gz UHZHHHJQMZEDSB-UHFFFAOYSA-N 1 0 313.405 1.448 50 30 DDEARO COc1ccc2c(c1)CCC[C@@H]2CNC(=[NH2+])N1CCOCC1 ZINC000164310214 186156230 /nfs/dbraw/zinc/15/62/30/186156230.db2.gz LMBSBMQTSNVDAE-CQSZACIVSA-N 1 0 303.406 1.762 50 30 DDEARO C[C@@H]1CCCN(C(=[NH2+])NCCS(=O)(=O)CC2CCC2)C1 ZINC000097237648 353918885 /nfs/dbraw/zinc/91/88/85/353918885.db2.gz KNOKPKLXBCWUFR-GFCCVEGCSA-N 1 0 301.456 1.248 50 30 DDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000012381135 181753447 /nfs/dbraw/zinc/75/34/47/181753447.db2.gz NVIPAQYCIHIPEE-QGZVFWFLSA-N 1 0 320.408 1.737 50 30 DDEARO O=C(C[N+]1(CCO)CCOCC1)c1ccc2ccccc2c1 ZINC000036382692 182821568 /nfs/dbraw/zinc/82/15/68/182821568.db2.gz QVGNCHUFPYJJLH-UHFFFAOYSA-N 1 0 300.378 1.862 50 30 DDEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](CCN2CCCC2=O)C1 ZINC000065477983 184352723 /nfs/dbraw/zinc/35/27/23/184352723.db2.gz NCYZGRUMNCSYHZ-AWEZNQCLSA-N 1 0 313.405 1.309 50 30 DDEARO N#Cc1cccc(S(=O)(=O)N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)c1 ZINC000222574976 257239585 /nfs/dbraw/zinc/23/95/85/257239585.db2.gz TYAWFOARTNHVGL-CABCVRRESA-N 1 0 305.403 1.463 50 30 DDEARO COc1ccc(OCC(=O)ONC(=N)c2cccnc2)cc1 ZINC000004193329 406723492 /nfs/dbraw/zinc/72/34/92/406723492.db2.gz VMCCDHBRITVOIS-UHFFFAOYSA-N 1 0 301.302 1.333 50 30 DDEARO COCC[N@H+](C)C[C@@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 ZINC000069975122 406798741 /nfs/dbraw/zinc/79/87/41/406798741.db2.gz DJLKTBFVSZUBMY-HNNXBMFYSA-N 1 0 316.405 1.445 50 30 DDEARO O=C(NCCC[NH2+]C1CCCCC1)c1ccc(/C=N/O)nc1 ZINC000013123633 406858740 /nfs/dbraw/zinc/85/87/40/406858740.db2.gz RLAVVRLPQNZIAN-UDWIEESQSA-N 1 0 304.394 1.932 50 30 DDEARO Cc1cc(N2CCCN(c3ccccc3C#N)CC2)nc(N)[nH+]1 ZINC000052189445 407148755 /nfs/dbraw/zinc/14/87/55/407148755.db2.gz WWBSNQLTJDXQCO-UHFFFAOYSA-N 1 0 308.389 1.956 50 30 DDEARO C[NH+](C)CCN1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000096503199 407274271 /nfs/dbraw/zinc/27/42/71/407274271.db2.gz HLQWGEYXKHWKCD-UHFFFAOYSA-N 1 0 317.393 1.540 50 30 DDEARO CCOC(=O)[C@@H]1CCCN([C@H](C)C(=O)N[C@](C)(C#N)C(C)C)C1 ZINC000105927726 407357397 /nfs/dbraw/zinc/35/73/97/407357397.db2.gz WRCARBYSLSPLSS-CKEIUWERSA-N 1 0 323.437 1.704 50 30 DDEARO CCNC(NCc1ccc(N2CCO[C@H](C)C2)nc1)=[NH+]CC ZINC000195529784 222204906 /nfs/dbraw/zinc/20/49/06/222204906.db2.gz SFDZGLDDHFDNME-CYBMUJFWSA-N 1 0 305.426 1.382 50 30 DDEARO Cc1cc(C#N)cc(NC[C@H](O)C[N@@H+]2CCc3ccccc3C2)n1 ZINC000338798310 418620813 /nfs/dbraw/zinc/62/08/13/418620813.db2.gz VPQARROSTMMGJP-SFHVURJKSA-N 1 0 322.412 2.093 50 30 DDEARO Cc1cnc(CN(C)[C@H]2CC[N@H+](CCn3cc(C#N)cn3)C2)o1 ZINC000084258918 483992992 /nfs/dbraw/zinc/99/29/92/483992992.db2.gz HVAWYERCIYUHEH-HNNXBMFYSA-N 1 0 314.393 1.258 50 30 DDEARO CC(C)CNC(=[NH2+])NCc1ccc(CN2CCCC2=O)cc1 ZINC000069809882 519719136 /nfs/dbraw/zinc/71/91/36/519719136.db2.gz GDBBAQKZLAHUDT-UHFFFAOYSA-N 1 0 302.422 1.869 50 30 DDEARO CCN(CC)C(=[NH2+])NC[C@@H](C)N1CCN(c2ccccc2)CC1 ZINC000095948328 696603372 /nfs/dbraw/zinc/60/33/72/696603372.db2.gz AHTYPOVMWVDUNS-MRXNPFEDSA-N 1 0 317.481 1.854 50 30 DDEARO CCNS(=O)(=O)[C@H]1CCN(C/C=C\c2ccc(C#N)cc2)C1 ZINC000221755790 697755814 /nfs/dbraw/zinc/75/58/14/697755814.db2.gz FXMUPKWYIBYGBQ-QGZUEGPWSA-N 1 0 319.430 1.585 50 30 DDEARO COc1ccc(C[NH2+][C@H]2CCN(C(C)=O)C[C@H]2C)cc1C#N ZINC000089937457 192910847 /nfs/dbraw/zinc/91/08/47/192910847.db2.gz JLLBIDQMRXAIGU-WBMJQRKESA-N 1 0 301.390 1.913 50 30 DDEARO CCc1c(C)nc(NC(=[NH2+])Nc2ccccc2OC)[nH]c1=O ZINC000013658850 181875042 /nfs/dbraw/zinc/87/50/42/181875042.db2.gz NXEIRCZJWZIMMR-UHFFFAOYSA-N 1 0 301.350 1.708 50 30 DDEARO N#Cc1cccc(C[NH2+]C[C@@H]([C@@H]2CCOC2)N2CCOCC2)c1 ZINC000030665522 182594970 /nfs/dbraw/zinc/59/49/70/182594970.db2.gz VRMXLNCYXYJLAZ-MSOLQXFVSA-N 1 0 315.417 1.385 50 30 DDEARO C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc2n[nH]nc2cc1OC ZINC000002001365 406681992 /nfs/dbraw/zinc/68/19/92/406681992.db2.gz KSEYRUGYKHXGFW-LLVKDONJSA-N 1 0 315.377 1.347 50 30 world DDEARO C[C@H](NC(NC[C@@H]1CCCO1)=[NH+]CCCCC#N)[C@H]1CCCO1 ZINC000071905215 406865539 /nfs/dbraw/zinc/86/55/39/406865539.db2.gz MYDGSBNRFCRPMH-HRCADAONSA-N 1 0 322.453 1.962 50 30 DDEARO CNC(=O)C[NH+]1CCC(CN(C)c2ccc(F)cc2C#N)CC1 ZINC000078296170 407024240 /nfs/dbraw/zinc/02/42/40/407024240.db2.gz YVJCTKGOQZXEFC-UHFFFAOYSA-N 1 0 318.396 1.592 50 30 DDEARO C=CCNC(=O)c1ccc(N2CCN(c3cc[nH+]cc3)CC2)nc1 ZINC000079029387 407048604 /nfs/dbraw/zinc/04/86/04/407048604.db2.gz VGBCFIMFWADUML-UHFFFAOYSA-N 1 0 323.400 1.719 50 30 DDEARO N#Cc1ccccc1S(=O)(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000067713458 407281463 /nfs/dbraw/zinc/28/14/63/407281463.db2.gz KNRUCXVMTDLAHI-HNNXBMFYSA-N 1 0 305.403 1.322 50 30 DDEARO C[NH+](C)[C@@H](CNC(=O)CN1CCC(C#N)CC1)c1ccccc1 ZINC000097141137 407282307 /nfs/dbraw/zinc/28/23/07/407282307.db2.gz YADCKYIRKSLELB-KRWDZBQOSA-N 1 0 314.433 1.641 50 30 DDEARO CCO[C@@H]1C[C@H](NC(NCc2ccco2)=[NH+]C)[C@]12CCCO2 ZINC000225351289 407581666 /nfs/dbraw/zinc/58/16/66/407581666.db2.gz XGCLMUZMAUXQLK-SQWLQELKSA-N 1 0 307.394 1.671 50 30 DDEARO N#Cc1ccc(S(=O)(=O)NCC[C@H]2CCC[NH2+]2)c(Cl)c1 ZINC000166784866 408816433 /nfs/dbraw/zinc/81/64/33/408816433.db2.gz VINMEZCLQWPIQS-LLVKDONJSA-N 1 0 313.810 1.632 50 30 DDEARO C=C(C)C[NH+]1CCC(NC(=O)N[C@@H]2CCC[C@@H]2C(=O)NC)CC1 ZINC000330578928 275417417 /nfs/dbraw/zinc/41/74/17/275417417.db2.gz PMBNMBNNQGQDGJ-LSDHHAIUSA-N 1 0 322.453 1.445 50 30 DDEARO C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000220541805 277179364 /nfs/dbraw/zinc/17/93/64/277179364.db2.gz XWXPSDIKLXOOIF-KGLIPLIRSA-N 1 0 316.401 1.711 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCCC[C@H]1[C@@H](C)[NH3+] ZINC000227923593 280316853 /nfs/dbraw/zinc/31/68/53/280316853.db2.gz MRRAPVYKQBAYBV-OCCSQVGLSA-N 1 0 307.419 1.757 50 30 DDEARO COc1ccccc1N(CCC#N)C[C@]1(O)CCC[N@H+](C)C1 ZINC000057279840 295366809 /nfs/dbraw/zinc/36/68/09/295366809.db2.gz CHLAWWRFTNYIBI-KRWDZBQOSA-N 1 0 303.406 1.872 50 30 DDEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000067895227 518741985 /nfs/dbraw/zinc/74/19/85/518741985.db2.gz FODAJBUXZROETM-KRWDZBQOSA-N 1 0 324.371 1.936 50 30 DDEARO C=CCNC(=O)[C@@H](C)[NH+]1CCC(NC(=O)CC2CCCC2)CC1 ZINC000066877601 518912475 /nfs/dbraw/zinc/91/24/75/518912475.db2.gz JAYNQJVVKPWHAJ-CQSZACIVSA-N 1 0 321.465 1.838 50 30 DDEARO CN(Cc1ccccc1)C(=O)CNC(=[NH2+])NCc1ccco1 ZINC000058064498 523325579 /nfs/dbraw/zinc/32/55/79/523325579.db2.gz OLOFCMJWNWAQDR-UHFFFAOYSA-N 1 0 300.362 1.343 50 30 DDEARO COc1ccc(CC(=O)ONC(=[NH2+])c2ccc(C)n2C)cc1 ZINC000004785072 523912887 /nfs/dbraw/zinc/91/28/87/523912887.db2.gz LVMOIIWXXMDSJE-UHFFFAOYSA-N 1 0 301.346 1.748 50 30 DDEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)NC)nn2Cc2ccccc2)C1 ZINC000014742226 696055944 /nfs/dbraw/zinc/05/59/44/696055944.db2.gz QQINGHIAEAHPAW-OAHLLOKOSA-N 1 0 324.428 1.924 50 30 DDEARO Cc1cc(C#N)cc(NCCCC[NH+]2C[C@H](C)O[C@@H](C)C2)n1 ZINC000585707119 773703296 /nfs/dbraw/zinc/70/32/96/773703296.db2.gz ZXJKSZBPDNBYDL-GJZGRUSLSA-N 1 0 302.422 2.563 50 30 DDEARO CCN(CC)[C@H](CNC(=[NH2+])N1CCOCC1)c1ccsc1 ZINC000097001274 185396232 /nfs/dbraw/zinc/39/62/32/185396232.db2.gz TUACJLAPJLTVMU-CQSZACIVSA-N 1 0 310.467 1.778 50 30 DDEARO CC[NH+]=C(NCc1cccc(N(C)C)n1)NCC(C)(C)OC ZINC000225510282 201722388 /nfs/dbraw/zinc/72/23/88/201722388.db2.gz GQAQUJDATWEROR-UHFFFAOYSA-N 1 0 307.442 1.628 50 30 DDEARO C=CCNC(NCc1ncc(C)c(OC)c1C)=[NH+]CCOC ZINC000075583053 353369461 /nfs/dbraw/zinc/36/94/61/353369461.db2.gz MPVBQSFEZFDGER-UHFFFAOYSA-N 1 0 306.410 1.575 50 30 DDEARO COC[C@](C)(CO)[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000602933716 359303446 /nfs/dbraw/zinc/30/34/46/359303446.db2.gz XYUADULXGIVKMD-AWEZNQCLSA-N 1 0 311.769 1.137 50 30 DDEARO C=CC[C@]1(CO)CCC[N@H+](CC(=O)NCc2ccccc2)C1 ZINC000091997978 193139174 /nfs/dbraw/zinc/13/91/74/193139174.db2.gz VHRSAXVFTMFLJC-SFHVURJKSA-N 1 0 302.418 1.953 50 30 DDEARO C=CCOc1ccccc1C(=O)N1CCN2CC[N@@H+](C)C[C@H]2C1 ZINC000065403664 184337209 /nfs/dbraw/zinc/33/72/09/184337209.db2.gz UTAAQIVWZZMSCF-HNNXBMFYSA-N 1 0 315.417 1.323 50 30 DDEARO Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC[C@H]1[C@@H](C)[NH3+] ZINC000070430951 292045641 /nfs/dbraw/zinc/04/56/41/292045641.db2.gz LQLSRZRMHUISBD-OCCSQVGLSA-N 1 0 307.419 1.757 50 30 DDEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 ZINC000069452139 406714887 /nfs/dbraw/zinc/71/48/87/406714887.db2.gz BLGMUPSPKMBQCJ-OAHLLOKOSA-N 1 0 315.421 1.236 50 30 DDEARO C=CCNC(=O)CN1CC[NH+](CCc2ccc(CC)cc2)CC1 ZINC000069968520 406797252 /nfs/dbraw/zinc/79/72/52/406797252.db2.gz VXXKSMGCZSIKRU-UHFFFAOYSA-N 1 0 315.461 1.711 50 30 DDEARO N#Cc1ccc(OCC[NH2+]C[C@H]2CCCN2c2cccnn2)cc1 ZINC000072276697 406877324 /nfs/dbraw/zinc/87/73/24/406877324.db2.gz COJAPIRRTRFXNJ-MRXNPFEDSA-N 1 0 323.400 1.986 50 30 DDEARO C[NH+](C)C1(CNC(=O)COc2ccc(C#N)cc2)CCCC1 ZINC000046701464 407063313 /nfs/dbraw/zinc/06/33/13/407063313.db2.gz VJQXGQJQSDNQAG-UHFFFAOYSA-N 1 0 301.390 1.928 50 30 DDEARO CNC(=O)[C@H]1CCC[N@@H+]1CCC(=O)Nc1ccccc1C#N ZINC000067744694 407282124 /nfs/dbraw/zinc/28/21/24/407282124.db2.gz FLHVDISMJHSAND-CQSZACIVSA-N 1 0 300.362 1.097 50 30 DDEARO CCNC(NCCCN1C(=O)COc2ccccc21)=[NH+]CC ZINC000097212636 407288590 /nfs/dbraw/zinc/28/85/90/407288590.db2.gz PDMOBRQOROONQA-UHFFFAOYSA-N 1 0 304.394 1.377 50 30 DDEARO [NH2+]=C(NCCOc1ncc(Cl)cc1Cl)N1CCOCC1 ZINC000170666614 407471574 /nfs/dbraw/zinc/47/15/74/407471574.db2.gz JGZNQGXFFPRUND-UHFFFAOYSA-N 1 0 319.192 1.414 50 30 DDEARO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000247173691 408420395 /nfs/dbraw/zinc/42/03/95/408420395.db2.gz RLGGYLSDWFHFHF-CZUORRHYSA-N 1 0 321.446 1.706 50 30 DDEARO Cc1cc(NC(=O)c2cnn(CC[NH+](C)C)c2)nn1CCC#N ZINC000601395035 416623146 /nfs/dbraw/zinc/62/31/46/416623146.db2.gz BSYIKQQDSUJEKD-UHFFFAOYSA-N 1 0 315.381 1.116 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C[NH+]2CCCC2)cc1 ZINC000058343339 303197151 /nfs/dbraw/zinc/19/71/51/303197151.db2.gz RXQVBVGNPLKFIH-OAHLLOKOSA-N 1 0 319.430 1.807 50 30 DDEARO Cn1nnc(CNC(=O)[C@@H]2CCC[N@@H+]2Cc2ccccc2)n1 ZINC000328587590 484419131 /nfs/dbraw/zinc/41/91/31/484419131.db2.gz CJIADCDBZQJWSY-ZDUSSCGKSA-N 1 0 300.366 1.331 50 30 DDEARO C[NH+]=C(NCCc1cnn(-c2ccccc2)c1)N[C@@H](C)COC ZINC000095397060 696603235 /nfs/dbraw/zinc/60/32/35/696603235.db2.gz PFDLEXGNTZMWIE-AWEZNQCLSA-N 1 0 315.421 1.615 50 30 DDEARO CC[NH+]=C(NCCS(C)(=O)=O)N(C)Cc1cccs1 ZINC000095959583 696603445 /nfs/dbraw/zinc/60/34/45/696603445.db2.gz HDGTUJZFBPIBHC-UHFFFAOYSA-N 1 0 303.453 1.190 50 30 DDEARO C#CCCC1(CCC(=O)NCCCN2CCC[N@@H+](C)CC2)N=N1 ZINC000952882324 775640377 /nfs/dbraw/zinc/64/03/77/775640377.db2.gz PJUZQWXILOZXHU-UHFFFAOYSA-N 1 0 319.453 1.486 50 30 DDEARO C[C@H]([NH3+])[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000070173623 190867046 /nfs/dbraw/zinc/86/70/46/190867046.db2.gz QUKGIGREXDAKEE-WFASDCNBSA-N 1 0 307.419 1.447 50 30 DDEARO N#CC1(NC(=O)CSc2nc(N)cc(N)[nH+]2)CCCCC1 ZINC000004961387 283047727 /nfs/dbraw/zinc/04/77/27/283047727.db2.gz DYUWCJYWDGXJOE-UHFFFAOYSA-N 1 0 306.395 1.076 50 30 DDEARO Cc1nnc(NCC(C)(C)N2CC[NH+](C)CC2)c(C#N)c1C ZINC000022917025 182340790 /nfs/dbraw/zinc/34/07/90/182340790.db2.gz JALOVSJEOVQERT-UHFFFAOYSA-N 1 0 302.426 1.403 50 30 DDEARO C#CC[N@@H+](Cc1cc(=O)n(C)c(=O)n1C)[C@@H]1CCc2ccccc21 ZINC000040539384 183096356 /nfs/dbraw/zinc/09/63/56/183096356.db2.gz FMPRMWPQBLQJES-QGZVFWFLSA-N 1 0 323.396 1.207 50 30 DDEARO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)Nc1ccc(C#N)cc1 ZINC000069658089 406751755 /nfs/dbraw/zinc/75/17/55/406751755.db2.gz WFJKUEFGYXTAJQ-ZDUSSCGKSA-N 1 0 301.394 1.316 50 30 DDEARO CN(C(=O)CSc1nc(N)cc(N)[nH+]1)C1(C#N)CCCCC1 ZINC000008488068 406788400 /nfs/dbraw/zinc/78/84/00/406788400.db2.gz PDDYFISCWUBQLZ-UHFFFAOYSA-N 1 0 320.422 1.418 50 30 DDEARO C[C@H](CNC(=O)/C=C/c1cccc(C#N)c1)N1CC[NH+](C)CC1 ZINC000071907651 406864990 /nfs/dbraw/zinc/86/49/90/406864990.db2.gz YFTORWUWSNWKNP-LQYUOIDQSA-N 1 0 312.417 1.324 50 30 DDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000012381141 406843467 /nfs/dbraw/zinc/84/34/67/406843467.db2.gz QNTYIUFOXPUMMM-QGZVFWFLSA-N 1 0 302.418 1.598 50 30 DDEARO C[NH+]=C(NCc1nncn1C)N[C@@H](C)c1ccccc1OC ZINC000096406095 407260458 /nfs/dbraw/zinc/26/04/58/407260458.db2.gz XLCFHONPJOXANP-NSHDSACASA-N 1 0 302.382 1.250 50 30 DDEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(c1ccnc(OC)c1C#N)C2 ZINC000095384955 407212726 /nfs/dbraw/zinc/21/27/26/407212726.db2.gz APELMQKCZIBVIK-ZIAGYGMSSA-N 1 0 316.405 1.509 50 30 DDEARO CCC(=O)N1CC[C@@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@@H](C)C1 ZINC000084718245 484000198 /nfs/dbraw/zinc/00/01/98/484000198.db2.gz ZRRCVHFTWGAMHH-BLLLJJGKSA-N 1 0 302.422 1.942 50 30 DDEARO CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3nncn3CC2)cc1 ZINC000015001419 696056584 /nfs/dbraw/zinc/05/65/84/696056584.db2.gz DITXYQPNDCIJJB-UHFFFAOYSA-N 1 0 310.401 1.459 50 30 DDEARO Cc1noc(CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000170621542 697347441 /nfs/dbraw/zinc/34/74/41/697347441.db2.gz IYISTITWPOTNCV-UHFFFAOYSA-N 1 0 318.356 1.154 50 30 DDEARO CC[C@@H]1CN(C(C)=O)CC[C@H]1[NH2+]Cc1cc(C#N)n(C)c1C ZINC000089948823 185270811 /nfs/dbraw/zinc/27/08/11/185270811.db2.gz ZPZXRLFUJWQHGP-RHSMWYFYSA-N 1 0 302.422 1.942 50 30 DDEARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000076058525 353395666 /nfs/dbraw/zinc/39/56/66/353395666.db2.gz RAXSDFZYZAPKJG-IINYFYTJSA-N 1 0 311.382 1.316 50 30 DDEARO N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C[NH3+])c(F)c1 ZINC000237933890 202396692 /nfs/dbraw/zinc/39/66/92/202396692.db2.gz CXAFHGLAIUHGMB-WCQYABFASA-N 1 0 311.382 1.493 50 30 DDEARO CN1CC[NH+](CCCCNC(=O)c2cccc(C#N)c2)CC1 ZINC000041363003 183186458 /nfs/dbraw/zinc/18/64/58/183186458.db2.gz YVFDOTCFQXGKGZ-UHFFFAOYSA-N 1 0 300.406 1.316 50 30 DDEARO C[C@H](CNC(=[NH2+])N1CCOCC1)c1nc(-c2ccccc2)no1 ZINC000089595367 256548439 /nfs/dbraw/zinc/54/84/39/256548439.db2.gz FTMCQNJMKZYODH-GFCCVEGCSA-N 1 0 315.377 1.487 50 30 DDEARO C[C@@H](CNC(=[NH2+])N1CCOCC1)c1nc(-c2ccccc2)no1 ZINC000089595364 256548512 /nfs/dbraw/zinc/54/85/12/256548512.db2.gz FTMCQNJMKZYODH-LBPRGKRZSA-N 1 0 315.377 1.487 50 30 DDEARO C=CC[NH2+]C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012203537 257263034 /nfs/dbraw/zinc/26/30/34/257263034.db2.gz PYRLTXODWRAYRQ-MRXNPFEDSA-N 1 0 310.344 1.594 50 30 DDEARO C[NH+]1CCC(C#N)(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1 ZINC000071882365 406861484 /nfs/dbraw/zinc/86/14/84/406861484.db2.gz KQPIZFAYUQBNKA-VOTSOKGWSA-N 1 0 314.345 1.712 50 30 DDEARO C#CCNC(=[NH+]CC)N1CCN(c2ccccc2OC)CC1 ZINC000072678257 406884413 /nfs/dbraw/zinc/88/44/13/406884413.db2.gz GBWHXMBUFLZUMU-UHFFFAOYSA-N 1 0 300.406 1.416 50 30 DDEARO N#Cc1cccnc1NC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000046479058 407060357 /nfs/dbraw/zinc/06/03/57/407060357.db2.gz IIKCJCDIIMLONM-KRWDZBQOSA-N 1 0 308.385 1.784 50 30 DDEARO CC(C)C[N@@H+]1CC[C@H](C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 ZINC000089840154 407153568 /nfs/dbraw/zinc/15/35/68/407153568.db2.gz UUQZQTDTRGQMDX-IRXDYDNUSA-N 1 0 320.481 1.657 50 30 DDEARO COc1ccccc1OCC#CCNC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000090610346 407169991 /nfs/dbraw/zinc/16/99/91/407169991.db2.gz ULNNYRJQZLXAMC-HNNXBMFYSA-N 1 0 316.401 1.535 50 30 DDEARO C[C@@H]1C[N@H+](C)CC[C@@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1 ZINC000095966826 407218930 /nfs/dbraw/zinc/21/89/30/407218930.db2.gz SLQLAGOZNCAIEM-KGLIPLIRSA-N 1 0 318.425 1.991 50 30 DDEARO C[C@H]1CCC[N@H+](CCn2ccc3nc(O)c(C#N)cc3c2=O)C1 ZINC000067654354 407278595 /nfs/dbraw/zinc/27/85/95/407278595.db2.gz OTTMROYAWYNEDA-LBPRGKRZSA-N 1 0 312.373 1.706 50 30 DDEARO Cn1cc([C@H](CNc2ccc([N+](=O)[O-])c(C#N)c2)[NH+](C)C)cn1 ZINC000097144895 407282780 /nfs/dbraw/zinc/28/27/80/407282780.db2.gz QZEQELXMUPUSNG-HNNXBMFYSA-N 1 0 314.349 1.915 50 30 DDEARO C=CCN1CC[NH+](Cc2cc3ccc(OC)cc3[nH]c2=O)CC1 ZINC000067817415 407285256 /nfs/dbraw/zinc/28/52/56/407285256.db2.gz YNNWAVAGZLQISJ-UHFFFAOYSA-N 1 0 313.401 1.840 50 30 DDEARO CC[N@@H+]1CCO[C@H](CCNC(=O)Nc2cccc(C#N)c2)C1 ZINC000067974716 407292815 /nfs/dbraw/zinc/29/28/15/407292815.db2.gz SGJFTDUEZZCZQJ-OAHLLOKOSA-N 1 0 302.378 1.791 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H](C)[C@H]1C[NH3+] ZINC000261597845 407548472 /nfs/dbraw/zinc/54/84/72/407548472.db2.gz PFWKXLGHZLKOSK-SMDDNHRTSA-N 1 0 307.419 1.615 50 30 DDEARO C=CCNC(=O)CC[N@@H+](C)C[C@H]1Cc2ccccc2CN1C ZINC000244884296 407945682 /nfs/dbraw/zinc/94/56/82/407945682.db2.gz YJGZXKBBOXLINA-QGZVFWFLSA-N 1 0 301.434 1.667 50 30 DDEARO C=CCNC(=O)NC(=O)C[N@H+](C)CCCOc1ccc(F)cc1 ZINC000032913839 518904590 /nfs/dbraw/zinc/90/45/90/518904590.db2.gz BFCGWNBFKDROHI-UHFFFAOYSA-N 1 0 323.368 1.538 50 30 DDEARO C[C@H]([C@H](C)[NH2+]CC(=O)NC1(C#N)CCCCC1)n1cccn1 ZINC000069741375 526029761 /nfs/dbraw/zinc/02/97/61/526029761.db2.gz LOERSPYZDIYQCU-UONOGXRCSA-N 1 0 303.410 1.765 50 30 DDEARO N#CCCN(CCC#N)[N+](=O)NN1C(=O)c2ccccc2C1=O ZINC000225293796 534972537 /nfs/dbraw/zinc/97/25/37/534972537.db2.gz QTWWTKIZCQLGTC-UHFFFAOYSA-N 1 0 313.297 1.096 50 30 DDEARO CCCNC(=O)CCNC(NCCc1ccccn1)=[NH+]C1CC1 ZINC000084756441 696560053 /nfs/dbraw/zinc/56/00/53/696560053.db2.gz GGPSMGGEDMIGCD-UHFFFAOYSA-N 1 0 317.437 1.238 50 30 DDEARO C[C@H](CNC(=[NH+]C[C@H]1CCCO1)N1CCCC1)Cn1cccn1 ZINC000089895884 696580287 /nfs/dbraw/zinc/58/02/87/696580287.db2.gz HDIHUFMHPBOURY-HZPDHXFCSA-N 1 0 319.453 1.740 50 30 DDEARO N#Cc1cccc(C[C@@H]2CC[C@H](C[N@@H+]3CCCOCC3)O2)n1 ZINC000952854524 775581965 /nfs/dbraw/zinc/58/19/65/775581965.db2.gz BIVVYEHUGINMDG-DLBZAZTESA-N 1 0 301.390 1.766 50 30 DDEARO C#CCCC1(CCC(=O)N2CCO[C@@H]3CC[N@@H+](C)C[C@@H]32)N=N1 ZINC000952881185 775635757 /nfs/dbraw/zinc/63/57/57/775635757.db2.gz LKTXQGASPRDCPY-UONOGXRCSA-N 1 0 304.394 1.274 50 30 DDEARO C[NH+](C)[C@H]1CCC[C@H](Nc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000170652885 197800870 /nfs/dbraw/zinc/80/08/70/197800870.db2.gz PSRNEVOBVFBCIE-STQMWFEESA-N 1 0 322.434 1.490 50 30 DDEARO COCC[N@@H+]1CCC[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000069874372 190831725 /nfs/dbraw/zinc/83/17/25/190831725.db2.gz BVQNKNWJSWLIPB-ZDUSSCGKSA-N 1 0 304.350 1.989 50 30 DDEARO N#Cc1cccc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)c1 ZINC000064345647 184295178 /nfs/dbraw/zinc/29/51/78/184295178.db2.gz CZKCOAGVEIEQOJ-LSDHHAIUSA-N 1 0 300.362 1.543 50 30 DDEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCCO)[C@H]3[C@@H]3O[C@]312 ZINC000012659739 406849386 /nfs/dbraw/zinc/84/93/86/406849386.db2.gz JTRRPZVFSRBZIV-YYCZLEPPSA-N 1 0 323.433 1.484 50 30 DDEARO C[NH+](C)C1(CNC(=O)Nc2cccc(C#N)c2)CCOCC1 ZINC000071905345 406865115 /nfs/dbraw/zinc/86/51/15/406865115.db2.gz DUTWLHIXBXFVKQ-UHFFFAOYSA-N 1 0 302.378 1.791 50 30 DDEARO C#CCC[NH+]1CCC(NC(=O)Nc2ccc(OC)nc2)CC1 ZINC000072305951 406880076 /nfs/dbraw/zinc/88/00/76/406880076.db2.gz MQRVOXBTVJYEJU-UHFFFAOYSA-N 1 0 302.378 1.699 50 30 DDEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000012421464 406845103 /nfs/dbraw/zinc/84/51/03/406845103.db2.gz IVQWHXMMQXBEET-WBVHZDCISA-N 1 0 311.422 1.441 50 30 DDEARO N#Cc1ccnc(N2CC[NH+](C[C@H](O)c3ccccc3)CC2)c1 ZINC000029447394 406923452 /nfs/dbraw/zinc/92/34/52/406923452.db2.gz TVBOVNAQCVCLNT-KRWDZBQOSA-N 1 0 308.385 1.809 50 30 DDEARO C[NH+](C)CC#CCNS(=O)(=O)c1cccc2cccnc21 ZINC000075164369 406926021 /nfs/dbraw/zinc/92/60/21/406926021.db2.gz RQYAWZSGUVGVCT-UHFFFAOYSA-N 1 0 303.387 1.078 50 30 DDEARO C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](CCC)CC1 ZINC000055243388 407197860 /nfs/dbraw/zinc/19/78/60/407197860.db2.gz XMYBNEVTYWGGFT-CVEARBPZSA-N 1 0 321.465 1.649 50 30 DDEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000230250207 407686448 /nfs/dbraw/zinc/68/64/48/407686448.db2.gz XOPMWJUOSCYIPO-KBAYOESNSA-N 1 0 316.401 1.941 50 30 DDEARO N#Cc1ncn(C[C@H]2C[N@H+](Cc3ccccc3)CCCO2)c1C#N ZINC000241862519 407912042 /nfs/dbraw/zinc/91/20/42/407912042.db2.gz SQUXNCQHPWJFBO-MRXNPFEDSA-N 1 0 321.384 1.918 50 30 DDEARO C#C[C@](C)(CC)[NH2+]CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408523179 418808885 /nfs/dbraw/zinc/80/88/85/418808885.db2.gz HTDWKLRHDJDFEO-CQSZACIVSA-N 1 0 310.375 1.760 50 30 DDEARO CC(=O)NCc1cc2n(n1)CCN(Cc1cc(C#N)c(C)[nH]1)C2 ZINC000426571658 419510685 /nfs/dbraw/zinc/51/06/85/419510685.db2.gz RMLFYGHJHWMJKI-UHFFFAOYSA-N 1 0 312.377 1.043 50 30 DDEARO C=CC[N@H+]1CC[C@@H](CNC(=O)CSc2nnc(CC)[nH]2)C1 ZINC000055242170 518868157 /nfs/dbraw/zinc/86/81/57/518868157.db2.gz WKKQSTQCJPBEDI-NSHDSACASA-N 1 0 309.439 1.083 50 30 DDEARO C=CCOc1ccccc1C(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCN1C ZINC000585130249 771962544 /nfs/dbraw/zinc/96/25/44/771962544.db2.gz LENIWPSAKWNBHF-HOCLYGCPSA-N 1 0 317.433 1.616 50 30 DDEARO CC[NH+]=C(NCCOC)NCCN1CCc2sccc2C1 ZINC000075583027 353369706 /nfs/dbraw/zinc/36/97/06/353369706.db2.gz YWXFYNXFSPTNFZ-UHFFFAOYSA-N 1 0 310.467 1.308 50 30 DDEARO COc1cc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)cc(OC)c1 ZINC000020064247 182184796 /nfs/dbraw/zinc/18/47/96/182184796.db2.gz WWKUAHXEMNCLEF-UHFFFAOYSA-N 1 0 303.322 1.154 50 30 DDEARO COc1cc(NC(=[NH2+])Nc2nc(C)c(C)c(=O)[nH]2)cc(OC)c1 ZINC000020503563 182225044 /nfs/dbraw/zinc/22/50/44/182225044.db2.gz HQMUTKOQOZYNHL-UHFFFAOYSA-N 1 0 317.349 1.462 50 30 DDEARO C#CC[NH+]1CCC(C(=O)N[C@@](C)(CO)C2CCCCC2)CC1 ZINC000157978085 197232058 /nfs/dbraw/zinc/23/20/58/197232058.db2.gz CHNNVNIYUPVZHD-SFHVURJKSA-N 1 0 306.450 1.779 50 30 DDEARO C[C@H](Oc1cccc(C#N)c1)C(=O)N1CC[NH+](CC2CC2)CC1 ZINC000071825496 184856397 /nfs/dbraw/zinc/85/63/97/184856397.db2.gz NEPNJGCMUGYPPG-AWEZNQCLSA-N 1 0 313.401 1.880 50 30 DDEARO CCOc1cc(C=NNC(N)=[NH2+])cc(Br)c1O ZINC000001410757 406669042 /nfs/dbraw/zinc/66/90/42/406669042.db2.gz ANMGMPLPVUXCOF-LHHJGKSTSA-N 1 0 301.144 1.370 50 30 DDEARO C[NH+]=C(NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)nc1)NC(C)C ZINC000072283260 406877958 /nfs/dbraw/zinc/87/79/58/406877958.db2.gz SXEJUIDCYRNAQL-OKILXGFUSA-N 1 0 319.453 1.769 50 30 DDEARO CCn1cc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cc1C#N ZINC000071746238 406842895 /nfs/dbraw/zinc/84/28/95/406842895.db2.gz XILIXGCDYXKREL-NSHDSACASA-N 1 0 306.373 1.712 50 30 DDEARO C[C@H](C[N@H+]1C[C@H](C)C[C@H](C)C1)NS(=O)(=O)CCCC#N ZINC000096470350 407269710 /nfs/dbraw/zinc/26/97/10/407269710.db2.gz OJIPSSBNVRHKET-HZSPNIEDSA-N 1 0 301.456 1.576 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)N(C)C[C@@H]2CCCC[C@@H]2O)CC1 ZINC000096499760 407273103 /nfs/dbraw/zinc/27/31/03/407273103.db2.gz VGMZGRFACXBPKE-HOCLYGCPSA-N 1 0 309.454 1.829 50 30 DDEARO C[NH+](C)[C@H](CNC(=O)CN1CCC(C#N)CC1)c1ccccc1 ZINC000097141139 407282261 /nfs/dbraw/zinc/28/22/61/407282261.db2.gz YADCKYIRKSLELB-QGZVFWFLSA-N 1 0 314.433 1.641 50 30 DDEARO CCN1CC[NH+](C[C@@H](C)CNC(=O)c2sccc2C#N)CC1 ZINC000112921942 407448031 /nfs/dbraw/zinc/44/80/31/407448031.db2.gz NJCDLNHWNBVEIL-ZDUSSCGKSA-N 1 0 320.462 1.623 50 30 DDEARO C[C@H]1C[N@H+](CCOc2ccc(C#N)cc2)C[C@H]1N1CCOCC1 ZINC000241409078 407910976 /nfs/dbraw/zinc/91/09/76/407910976.db2.gz NEKRUBZXDMHRFW-MAUKXSAKSA-N 1 0 315.417 1.590 50 30 DDEARO CC[NH+]1CCN([C@H]2CCN(C(=O)Nc3ccnnc3C)C2)CC1 ZINC000330143520 276200840 /nfs/dbraw/zinc/20/08/40/276200840.db2.gz YXNBFFCOJVXZDU-AWEZNQCLSA-N 1 0 318.425 1.042 50 30 DDEARO C[C@@H]([NH2+]CC(=O)NC1(C#N)CCCCC1)[C@H](C)n1cccn1 ZINC000069741378 278338423 /nfs/dbraw/zinc/33/84/23/278338423.db2.gz LOERSPYZDIYQCU-KGLIPLIRSA-N 1 0 303.410 1.765 50 30 DDEARO Cc1nnc([C@@H]2CCC[N@H+](Cc3cc(C#CCO)cs3)C2)[nH]1 ZINC000670437502 484830439 /nfs/dbraw/zinc/83/04/39/484830439.db2.gz JROCJSYFCCYFIA-CQSZACIVSA-N 1 0 316.430 1.898 50 30 DDEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)Cn2cc(C)cn2)C1 ZINC000952977865 721530915 /nfs/dbraw/zinc/53/09/15/721530915.db2.gz LFFNHXHKESHTEG-MRXNPFEDSA-N 1 0 302.422 1.433 50 30 DDEARO CN1C[C@H](C[N@H+](C)Cc2ccc(C#CC(C)(C)O)s2)CC1=O ZINC000823709242 758346372 /nfs/dbraw/zinc/34/63/72/758346372.db2.gz QAKVHEVGHWQPGS-ZDUSSCGKSA-N 1 0 320.458 1.781 50 30 DDEARO C#CCCC1(CCC(=O)N2CCO[C@@H]3CC[N@@H+](C)C[C@H]32)N=N1 ZINC000952881189 775635598 /nfs/dbraw/zinc/63/55/98/775635598.db2.gz LKTXQGASPRDCPY-ZIAGYGMSSA-N 1 0 304.394 1.274 50 30 DDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1c(C)nn2cccnc12 ZINC000089967869 185272287 /nfs/dbraw/zinc/27/22/87/185272287.db2.gz JSLNEWDUYNQILV-ZDUSSCGKSA-N 1 0 314.389 1.928 50 30 DDEARO C[NH+](C)[C@@H]1CCC[C@@H](Nc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000170652888 197800695 /nfs/dbraw/zinc/80/06/95/197800695.db2.gz PSRNEVOBVFBCIE-CHWSQXEVSA-N 1 0 322.434 1.490 50 30 DDEARO C[NH+]=C(NCCN(C)Cc1ccccc1)N1CCC(O)CC1 ZINC000073906682 353278018 /nfs/dbraw/zinc/27/80/18/353278018.db2.gz SSPGOSAIUQJCAI-UHFFFAOYSA-N 1 0 304.438 1.151 50 30 DDEARO CCOCCCNC(NCC[C@@H](C)OC)=[NH+]CCCOC ZINC000075127792 353349800 /nfs/dbraw/zinc/34/98/00/353349800.db2.gz KZEPPVGOZCRJPG-CQSZACIVSA-N 1 0 303.447 1.410 50 30 DDEARO C(NC(NC[C@@H]1CCCCO1)=[NH+]C1CC1)c1nc(C2CC2)no1 ZINC000195564378 354298014 /nfs/dbraw/zinc/29/80/14/354298014.db2.gz SBELTAREWUCCGW-ZDUSSCGKSA-N 1 0 319.409 1.714 50 30 DDEARO COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1 ZINC000004309963 181096166 /nfs/dbraw/zinc/09/61/66/181096166.db2.gz DBOXAOCFSWUQRC-UHFFFAOYSA-O 1 0 302.310 1.838 50 30 DDEARO COCCCN1C=C(O)C(c2nc3ccc(C)cc3[nH]2)C1=[NH2+] ZINC000005182898 181214430 /nfs/dbraw/zinc/21/44/30/181214430.db2.gz DATLDZXQXTYZRN-UHFFFAOYSA-N 1 0 300.362 1.420 50 30 DDEARO C[NH2+]C[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000040598065 183107170 /nfs/dbraw/zinc/10/71/70/183107170.db2.gz RGHUUIAQTRFWMO-OAHLLOKOSA-N 1 0 307.419 1.319 50 30 DDEARO Cc1c(C[NH2+]C2CCN(C(=O)C(C)C)CC2)cc(C#N)n1C ZINC000058004609 184065959 /nfs/dbraw/zinc/06/59/59/184065959.db2.gz CXVLTQNRCFMOEI-UHFFFAOYSA-N 1 0 302.422 1.942 50 30 DDEARO N#CCCN1C(=O)N[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000058179272 184085139 /nfs/dbraw/zinc/08/51/39/184085139.db2.gz IHLAWKNKYRXFAK-QGZVFWFLSA-N 1 0 312.373 1.487 50 30 DDEARO Cc1nnc(NCC2CC[NH+](C[C@H](C)O)CC2)c(C#N)c1C ZINC000069376912 406703239 /nfs/dbraw/zinc/70/32/39/406703239.db2.gz UWMSPTHKBVQWNC-NSHDSACASA-N 1 0 303.410 1.470 50 30 DDEARO CC1CC[NH+](CCCNS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000007728815 406767089 /nfs/dbraw/zinc/76/70/89/406767089.db2.gz YQGXKDVGXNVLFJ-UHFFFAOYSA-N 1 0 321.446 1.959 50 30 DDEARO CC[NH+](CC)CC(=O)N1CCCN(c2ccccc2C#N)CC1 ZINC000071829217 406849172 /nfs/dbraw/zinc/84/91/72/406849172.db2.gz SEEFASMIRVWZSY-UHFFFAOYSA-N 1 0 314.433 1.939 50 30 DDEARO C[C@H](NC(NC[C@@H]1CCCO1)=[NH+]CCCCC#N)[C@@H]1CCCO1 ZINC000071905212 406865064 /nfs/dbraw/zinc/86/50/64/406865064.db2.gz MYDGSBNRFCRPMH-JYJNAYRXSA-N 1 0 322.453 1.962 50 30 DDEARO N#Cc1ccc(OCC[NH2+]C[C@@H]2CCCN2c2cccnn2)cc1 ZINC000072276698 406877612 /nfs/dbraw/zinc/87/76/12/406877612.db2.gz COJAPIRRTRFXNJ-INIZCTEOSA-N 1 0 323.400 1.986 50 30 DDEARO N#Cc1ccc(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)cc1 ZINC000044944468 407035086 /nfs/dbraw/zinc/03/50/86/407035086.db2.gz CGPPXHPTCUQWBQ-UHFFFAOYSA-N 1 0 313.401 1.743 50 30 DDEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC[C@H](c2ncon2)C1 ZINC000095357473 407208078 /nfs/dbraw/zinc/20/80/78/407208078.db2.gz SUKYTBUVNRVUSU-NSHDSACASA-N 1 0 300.366 1.863 50 30 DDEARO C=CC[NH+]1CCC(NC(=O)N(C)C[C@H]2CCCC[C@@H]2O)CC1 ZINC000096499761 407273249 /nfs/dbraw/zinc/27/32/49/407273249.db2.gz VGMZGRFACXBPKE-ZBFHGGJFSA-N 1 0 309.454 1.829 50 30 DDEARO C[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)[C@@H]1COc2ccccc21 ZINC000110714780 407399596 /nfs/dbraw/zinc/39/95/96/407399596.db2.gz PSRGNWQFNNXRNA-XLWVJDPXSA-N 1 0 313.401 1.949 50 30 DDEARO CC(C)(O)C#Cc1ccc(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000217034311 407499096 /nfs/dbraw/zinc/49/90/96/407499096.db2.gz BBHDVMZWINQNHG-KRWDZBQOSA-N 1 0 312.413 1.729 50 30 DDEARO CC[C@H](C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1)[NH+](C)C ZINC000268731390 408180612 /nfs/dbraw/zinc/18/06/12/408180612.db2.gz LSVTYTOLDXEWBQ-DLBZAZTESA-N 1 0 314.433 1.563 50 30 DDEARO Cc1noc([C@@]2(O)CC[N@H+](CCOc3ccc(C#N)cc3)C2)n1 ZINC000277347235 408924438 /nfs/dbraw/zinc/92/44/38/408924438.db2.gz HQNZDKHEPYJZDC-MRXNPFEDSA-N 1 0 314.345 1.222 50 30 DDEARO C[C@@H](C[NH+](C)C)[C@H]1CCCCN1S(=O)(=O)CCCC#N ZINC000585114900 422304334 /nfs/dbraw/zinc/30/43/34/422304334.db2.gz DWOHYCQVGDCRBE-UONOGXRCSA-N 1 0 301.456 1.672 50 30 DDEARO C[C@@](C#N)(NC(=O)C[NH2+][C@](C)(CO)C1CCCCC1)C1CC1 ZINC000077656924 337370885 /nfs/dbraw/zinc/37/08/85/337370885.db2.gz ZWJKMXJNEJDHDD-DLBZAZTESA-N 1 0 307.438 1.716 50 30 DDEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(OC)cc1)CC1CC1 ZINC000036102431 518302844 /nfs/dbraw/zinc/30/28/44/518302844.db2.gz NTBQRZCCRDUSBT-KRWDZBQOSA-N 1 0 303.402 1.918 50 30 DDEARO C=CCc1ccccc1OC[C@H](O)CN1CC[NH+](CC)CC1 ZINC000022461758 519146980 /nfs/dbraw/zinc/14/69/80/519146980.db2.gz DIJXJKVMOJRROR-QGZVFWFLSA-N 1 0 304.434 1.792 50 30 DDEARO COc1ccc(C2(CNC(=[NH2+])NC3CC3)CCOCC2)cc1 ZINC000058245839 523867436 /nfs/dbraw/zinc/86/74/36/523867436.db2.gz PRJIIWNLFQBZJU-UHFFFAOYSA-N 1 0 303.406 1.810 50 30 DDEARO C=CC[NH+]=C(NCCNC(=O)C(C)C)NCc1ccccc1 ZINC000078751835 696455209 /nfs/dbraw/zinc/45/52/09/696455209.db2.gz FBQITWMYMGDQGV-UHFFFAOYSA-N 1 0 302.422 1.680 50 30 DDEARO CCCOc1ccc(CNC(NCCOC)=[NH+]CCOC)cn1 ZINC000095405739 696603188 /nfs/dbraw/zinc/60/31/88/696603188.db2.gz RERQOPMCGZKFFX-UHFFFAOYSA-N 1 0 324.425 1.198 50 30 DDEARO C[NH+]=C(NCCc1cc(C)ccc1OC)NCc1ccnn1C ZINC000095397705 696603264 /nfs/dbraw/zinc/60/32/64/696603264.db2.gz LDXHOVSLHDTHHO-UHFFFAOYSA-N 1 0 315.421 1.645 50 30 DDEARO CC[NH+](CC)[C@@H]1CCN(C(=O)NC2CCN(CC#N)CC2)C1 ZINC000095404603 185355495 /nfs/dbraw/zinc/35/54/95/185355495.db2.gz UYOXRTWDPUQBDK-OAHLLOKOSA-N 1 0 307.442 1.100 50 30 DDEARO C=C(Br)CN1CCN([C@H]2CCC[N@@H+](C)C2)CC1 ZINC000095431980 185363363 /nfs/dbraw/zinc/36/33/63/185363363.db2.gz SFDARWAQNAOVKN-ZDUSSCGKSA-N 1 0 302.260 1.607 50 30 DDEARO CCc1nn(C)cc1CNC(NCc1nc(C2CC2)no1)=[NH+]C ZINC000195564468 354297996 /nfs/dbraw/zinc/29/79/96/354297996.db2.gz CBITVICPBNOSCB-UHFFFAOYSA-N 1 0 317.397 1.108 50 30 DDEARO CC[NH+](CC)CC(=O)N1CCN(c2ccc(F)cc2C#N)CC1 ZINC000266424309 205336218 /nfs/dbraw/zinc/33/62/18/205336218.db2.gz SNSQWNMDPBSFAN-UHFFFAOYSA-N 1 0 318.396 1.688 50 30 DDEARO O=S(=O)(CC[N@@H+]1CCc2ccccc2C1)OCC(F)(F)F ZINC000021487164 182274760 /nfs/dbraw/zinc/27/47/60/182274760.db2.gz MVNCMQWIABIYSX-UHFFFAOYSA-N 1 0 323.336 1.953 50 30 DDEARO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H]([C@H](C)[NH3+])C1 ZINC000261595937 257237999 /nfs/dbraw/zinc/23/79/99/257237999.db2.gz JIJYINILJGHBED-JSGCOSHPSA-N 1 0 307.419 1.615 50 30 DDEARO COCCNC(NC[C@@H](C)Cn1nc(C)cc1C)=[NH+]C1CC1 ZINC000071804059 406845404 /nfs/dbraw/zinc/84/54/04/406845404.db2.gz TXHJMOXHOQJHCV-GFCCVEGCSA-N 1 0 307.442 1.480 50 30 DDEARO N#Cc1c(N2CC[NH+](C[C@@H]3CCOC3)CC2)nc2ccccn12 ZINC000096501126 407273186 /nfs/dbraw/zinc/27/31/86/407273186.db2.gz PCYCHLKUNVCRNI-AWEZNQCLSA-N 1 0 311.389 1.364 50 30 DDEARO C=CC[C@H](C)[C@@H](C)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000097084253 407278859 /nfs/dbraw/zinc/27/88/59/407278859.db2.gz JJGGTQDZNRWCHA-JKSUJKDBSA-N 1 0 309.454 1.064 50 30 DDEARO Cc1nc(CC(N)=NOCCN2C[C@H]3CC[C@@H](C2)O3)cs1 ZINC000170609025 407450986 /nfs/dbraw/zinc/45/09/86/407450986.db2.gz YFLNOVCMCOCQRS-BETUJISGSA-N 1 0 310.423 1.146 50 30 DDEARO CC#CCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)C1CCCCC1 ZINC000241157230 407910999 /nfs/dbraw/zinc/91/09/99/407910999.db2.gz JVXQOSUNPWMVJO-OAHLLOKOSA-N 1 0 316.405 1.157 50 30 DDEARO N#Cc1cccc(C(=O)N[C@H]([C@H]2C[C@H](O)C2)C2CC[NH2+]CC2)c1 ZINC000244695579 407931489 /nfs/dbraw/zinc/93/14/89/407931489.db2.gz JPBDQXFTMMEULO-ULQDDVLXSA-N 1 0 313.401 1.427 50 30 DDEARO C[C@H](C[NH+]1CCN(c2ccc(C#N)cc2)CC1)N1CCOCC1 ZINC000244691698 407932304 /nfs/dbraw/zinc/93/23/04/407932304.db2.gz JHOCGZDLYCLYIT-MRXNPFEDSA-N 1 0 314.433 1.401 50 30 DDEARO N#Cc1c[nH]c(C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000426530445 228584293 /nfs/dbraw/zinc/58/42/93/228584293.db2.gz NXOORECQMVCXMV-AWEZNQCLSA-N 1 0 302.378 1.260 50 30 DDEARO N#Cc1c[nH]c(C(=O)N[C@@H]2CCCN(Cc3cccnc3)C2)c1 ZINC000534660531 334313476 /nfs/dbraw/zinc/31/34/76/334313476.db2.gz DYCFJKHRQCRSMR-OAHLLOKOSA-N 1 0 309.373 1.676 50 30 DDEARO C[C@@](C#N)(NC(=O)C[NH2+][C@@](C)(CO)C1CCCCC1)C1CC1 ZINC000077656925 337370942 /nfs/dbraw/zinc/37/09/42/337370942.db2.gz ZWJKMXJNEJDHDD-IRXDYDNUSA-N 1 0 307.438 1.716 50 30 DDEARO C#CCOC[C@H](O)C[N@@H+](Cc1ccc(OC)c(OC)c1)C1CC1 ZINC000036095859 518310903 /nfs/dbraw/zinc/31/09/03/518310903.db2.gz YNTKPMZFWWJZHI-MRXNPFEDSA-N 1 0 319.401 1.679 50 30 DDEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(C)c2)C1=O ZINC000067966397 518742867 /nfs/dbraw/zinc/74/28/67/518742867.db2.gz VJYNHUVHJJBVDR-SFHVURJKSA-N 1 0 302.418 1.966 50 30 DDEARO CCNC(NCc1ccccc1CN1CCOCC1)=[NH+]CC ZINC000058159591 520204428 /nfs/dbraw/zinc/20/44/28/520204428.db2.gz NJEOPZHDRTXCGQ-UHFFFAOYSA-N 1 0 304.438 1.594 50 30 DDEARO [NH2+]=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)NC1CC1 ZINC000058326648 526805438 /nfs/dbraw/zinc/80/54/38/526805438.db2.gz DASPMTYPWBRSFC-UHFFFAOYSA-N 1 0 317.389 1.530 50 30 DDEARO CCOCCC[NH+]=C(NCCOC)NCc1cccc(OC)c1 ZINC000084801261 696559890 /nfs/dbraw/zinc/55/98/90/696559890.db2.gz CKFVIAWUUACMMZ-UHFFFAOYSA-N 1 0 323.437 1.803 50 30 DDEARO CC[NH+]=C(NC[C@H]1CN(Cc2ccccc2)CCO1)N(C)C ZINC000095959596 696603366 /nfs/dbraw/zinc/60/33/66/696603366.db2.gz MJGOGJQPHJKFFQ-INIZCTEOSA-N 1 0 304.438 1.415 50 30 DDEARO CCC#CCn1nc(C2CC[NH2+]CC2)n(Cc2ccccc2)c1=O ZINC000067513874 190710734 /nfs/dbraw/zinc/71/07/34/190710734.db2.gz MWMAALFFUVFOCH-UHFFFAOYSA-N 1 0 324.428 1.974 50 30 DDEARO C[C@H](CO)[NH+]1CCN(c2ccc(Br)cc2C#N)CC1 ZINC000096008450 193488231 /nfs/dbraw/zinc/48/82/31/193488231.db2.gz FQMGQDDWVUQLRK-LLVKDONJSA-N 1 0 324.222 1.824 50 30 DDEARO C=CCN(CC=C)C(=O)C[NH+]1CCC(c2nncn2C)CC1 ZINC000065458345 184348461 /nfs/dbraw/zinc/34/84/61/184348461.db2.gz GIQHWZPXHTXPMW-UHFFFAOYSA-N 1 0 303.410 1.195 50 30 DDEARO O=C(C[n+]1ccc(C(=O)NCCCO)cc1)c1cccs1 ZINC000001754751 221448946 /nfs/dbraw/zinc/44/89/46/221448946.db2.gz KOQPXJNFGJWYDM-UHFFFAOYSA-O 1 0 305.379 1.031 50 30 DDEARO COc1ccccc1NC(=[NH2+])NCCN1CCCCCC1=O ZINC000069809830 406774302 /nfs/dbraw/zinc/77/43/02/406774302.db2.gz VWPAWNSRAVXKTF-UHFFFAOYSA-N 1 0 304.394 1.824 50 30 DDEARO C[NH+](C)C[C@@H]1CN(CCCOc2ccc(C#N)cc2)CCO1 ZINC000071878828 406859314 /nfs/dbraw/zinc/85/93/14/406859314.db2.gz YBCSRNQGVWHIIY-QGZVFWFLSA-N 1 0 303.406 1.590 50 30 DDEARO COCCC[NH+]=C(NCc1cscn1)NC[C@H]1CCCO1 ZINC000072485888 406883520 /nfs/dbraw/zinc/88/35/20/406883520.db2.gz BVTKZDSOROPYHA-CYBMUJFWSA-N 1 0 312.439 1.394 50 30 DDEARO C=C(C)C[NH2+]C[C@]1(O)CCCN(Cc2ccccc2F)C1=O ZINC000012298139 406841347 /nfs/dbraw/zinc/84/13/47/406841347.db2.gz KJMDPGOTDQFNGU-QGZVFWFLSA-N 1 0 306.381 1.845 50 30 DDEARO CC(C)(C)OC(=O)N1CCN(C(=[NH2+])NCc2ccoc2)CC1 ZINC000170904509 407548416 /nfs/dbraw/zinc/54/84/16/407548416.db2.gz SYSLJDDYBKFRMX-UHFFFAOYSA-N 1 0 308.382 1.647 50 30 DDEARO N#Cc1ccsc1N1CC[C@H](N2CC[C@@H](CCO)C2)C1=O ZINC000229862404 407676528 /nfs/dbraw/zinc/67/65/28/407676528.db2.gz UUTNWZKTRJBJPS-AAEUAGOBSA-N 1 0 305.403 1.429 50 30 DDEARO CC[C@@H](C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1)[NH+](C)C ZINC000268731393 408180192 /nfs/dbraw/zinc/18/01/92/408180192.db2.gz LSVTYTOLDXEWBQ-SJORKVTESA-N 1 0 314.433 1.563 50 30 DDEARO CN(C)C(=O)CC[NH+]1CCC(Oc2cccc(C#N)c2)CC1 ZINC000264175463 408391326 /nfs/dbraw/zinc/39/13/26/408391326.db2.gz IUMGXAJWUHZFNO-UHFFFAOYSA-N 1 0 301.390 1.880 50 30 DDEARO Cn1cncc1C[NH2+][C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000192242275 408564006 /nfs/dbraw/zinc/56/40/06/408564006.db2.gz XUAMZAIWOZEBOA-INIZCTEOSA-N 1 0 309.373 1.182 50 30 DDEARO N#Cc1ccc(C[NH2+]C[C@H]([C@@H]2CCOC2)N2CCOCC2)cc1 ZINC000048711050 418474978 /nfs/dbraw/zinc/47/49/78/418474978.db2.gz GCQVDPNCDPMPRP-QZTJIDSGSA-N 1 0 315.417 1.385 50 30 DDEARO CC(C)(O)C[NH+]1CCN(C(=O)Cc2ccc(C#N)cc2)CC1 ZINC000069951200 277315692 /nfs/dbraw/zinc/31/56/92/277315692.db2.gz HJWZOCBCBKRKTB-UHFFFAOYSA-N 1 0 301.390 1.016 50 30 DDEARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)NCCC#N ZINC000027365217 526037303 /nfs/dbraw/zinc/03/73/03/526037303.db2.gz XBWIGNWUNFPDJE-ZDUSSCGKSA-N 1 0 312.377 1.290 50 30 DDEARO C[C@@H](NC(NCCS(C)(=O)=O)=[NH+]C1CC1)c1ccccc1 ZINC000084656430 696559376 /nfs/dbraw/zinc/55/93/76/696559376.db2.gz QAPDFKVUFRBPDV-GFCCVEGCSA-N 1 0 309.435 1.490 50 30 DDEARO