smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)c3ccccc3)CC2)cc1 ZINC000014110425 453506980 /nfs/dbraw/zinc/50/69/80/453506980.db2.gz YWRPAITYAXHNSZ-UHFFFAOYSA-N 1 2 347.418 3.092 40 30 EGEBLO O=C(Nc1nncn1Cc1ccccc1)[C@H]1CC[N@@H+]1Cc1ccccc1 ZINC000096444753 454352168 /nfs/dbraw/zinc/35/21/68/454352168.db2.gz SWZXLPJXOXUCDK-GOSISDBHSA-N 1 2 347.422 3.189 40 30 EGEBLO O=C(Nc1nncn1Cc1ccccc1)[C@H]1CC[N@H+]1Cc1ccccc1 ZINC000096444753 454352170 /nfs/dbraw/zinc/35/21/70/454352170.db2.gz SWZXLPJXOXUCDK-GOSISDBHSA-N 1 2 347.422 3.189 40 30 EGEBLO C=CC[N@@H+](Cc1ccc(C(F)(F)F)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000191056577 455433579 /nfs/dbraw/zinc/43/35/79/455433579.db2.gz OZRUIMCZSJFMFT-HNNXBMFYSA-N 1 2 347.402 3.189 40 30 EGEBLO C=CC[N@H+](Cc1ccc(C(F)(F)F)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000191056577 455433581 /nfs/dbraw/zinc/43/35/81/455433581.db2.gz OZRUIMCZSJFMFT-HNNXBMFYSA-N 1 2 347.402 3.189 40 30 EGEBLO CCN1CCC[C@@]2(C[N@H+](Cc3ccc(C#N)cc3)CC(F)(F)C2)C1=O ZINC000306123796 266144604 /nfs/dbraw/zinc/14/46/04/266144604.db2.gz AXALTMIVDWRXQX-GOSISDBHSA-N 1 2 347.409 3.028 40 30 EGEBLO CCN1CCC[C@@]2(C[N@@H+](Cc3ccc(C#N)cc3)CC(F)(F)C2)C1=O ZINC000306123796 266144607 /nfs/dbraw/zinc/14/46/07/266144607.db2.gz AXALTMIVDWRXQX-GOSISDBHSA-N 1 2 347.409 3.028 40 30 EGEBLO CCCCCCCc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000100968935 454468525 /nfs/dbraw/zinc/46/85/25/454468525.db2.gz HLPAFPVEXGODGT-UHFFFAOYSA-N 1 2 332.488 3.262 40 30 EGEBLO C=CCOC[C@@H]1C[N@H+](Cc2ccsc2)Cc2nnn(CC3CC3)c21 ZINC000096045634 454268309 /nfs/dbraw/zinc/26/83/09/454268309.db2.gz YMHQIKIHXWMUIM-INIZCTEOSA-N 1 2 344.484 3.052 40 30 EGEBLO C=CCOC[C@@H]1C[N@@H+](Cc2ccsc2)Cc2nnn(CC3CC3)c21 ZINC000096045634 454268312 /nfs/dbraw/zinc/26/83/12/454268312.db2.gz YMHQIKIHXWMUIM-INIZCTEOSA-N 1 2 344.484 3.052 40 30 EGEBLO CN(Cc1[nH+]ccn1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000096433715 454344550 /nfs/dbraw/zinc/34/45/50/454344550.db2.gz ONNSAZHBYPUPGV-UHFFFAOYSA-N 1 2 345.406 3.467 40 30 EGEBLO CC[C@H](c1ccc(F)cc1F)[NH+]1CCN(C[C@H](C#N)CCC#N)CC1 ZINC000096435787 454347649 /nfs/dbraw/zinc/34/76/49/454347649.db2.gz XEGLUJJNSZJOGY-HNAYVOBHSA-N 1 2 346.425 3.477 40 30 EGEBLO C=CCOCc1nn(C(C)C)c2c1CC[N@@H+](Cc1ccccn1)C2 ZINC000096085021 454279589 /nfs/dbraw/zinc/27/95/89/454279589.db2.gz LKEXDLAZOKLQLB-UHFFFAOYSA-N 1 2 326.444 3.120 40 30 EGEBLO C=CCOCc1nn(C(C)C)c2c1CC[N@H+](Cc1ccccn1)C2 ZINC000096085021 454279594 /nfs/dbraw/zinc/27/95/94/454279594.db2.gz LKEXDLAZOKLQLB-UHFFFAOYSA-N 1 2 326.444 3.120 40 30 EGEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Oc1ccccc1Cl ZINC000225881189 242069903 /nfs/dbraw/zinc/06/99/03/242069903.db2.gz FZSSCOUGRQATOS-UHFFFAOYSA-N 1 2 327.775 3.169 40 30 EGEBLO C=CCN1CCc2cc(-c3c[nH+]cn3CC(=O)NC(C)(C)C)ccc21 ZINC000036752036 518871035 /nfs/dbraw/zinc/87/10/35/518871035.db2.gz TUAFTCLZWOVUGB-UHFFFAOYSA-N 1 2 338.455 3.013 40 30 EGEBLO CCc1cccc(CC)c1NC(=O)CO[NH+]=C(N)Cc1ccccc1 ZINC000047255284 546544988 /nfs/dbraw/zinc/54/49/88/546544988.db2.gz DYBCCDAYZKUDCZ-UHFFFAOYSA-N 1 2 339.439 3.281 40 30 EGEBLO COc1ccccc1C[N@H+](C)CC(=O)Nc1c(C#N)oc2ccccc21 ZINC000048230576 454459420 /nfs/dbraw/zinc/45/94/20/454459420.db2.gz YDBFLGWAIJPOIE-UHFFFAOYSA-N 1 2 349.390 3.384 40 30 EGEBLO COc1ccccc1C[N@@H+](C)CC(=O)Nc1c(C#N)oc2ccccc21 ZINC000048230576 454459424 /nfs/dbraw/zinc/45/94/24/454459424.db2.gz YDBFLGWAIJPOIE-UHFFFAOYSA-N 1 2 349.390 3.384 40 30 EGEBLO O=C(NC[C@@H]1CCCn2cc[nH+]c21)N1CCCC[C@@H]1c1nccs1 ZINC000328598491 456716080 /nfs/dbraw/zinc/71/60/80/456716080.db2.gz BGCXCAGTKKPOEQ-UONOGXRCSA-N 1 2 345.472 3.358 40 30 EGEBLO Cc1csc(C(C)(C)[NH2+]CC(=O)Nc2cc(Cl)ccc2C#N)n1 ZINC000072662904 216289894 /nfs/dbraw/zinc/28/98/94/216289894.db2.gz MOGVNYSBQDSLAH-UHFFFAOYSA-N 1 2 348.859 3.440 40 30 EGEBLO COc1ccc(/C=C2\C[NH2+]C/C(=C/c3ccc(OC)cc3)C2=O)cc1 ZINC000017195928 453631232 /nfs/dbraw/zinc/63/12/32/453631232.db2.gz KLQHUUOZRTVODQ-MJZABRMRSA-N 1 2 335.403 3.343 40 30 EGEBLO CC[C@H](c1ccc(F)cc1F)[NH+]1CCN(C[C@@H](C#N)CCC#N)CC1 ZINC000096435789 454347308 /nfs/dbraw/zinc/34/73/08/454347308.db2.gz XEGLUJJNSZJOGY-DNVCBOLYSA-N 1 2 346.425 3.477 40 30 EGEBLO COc1ccccc1[C@@H](C#N)NC(=O)CCn1c(C)[nH+]c2ccccc21 ZINC000097097198 454404892 /nfs/dbraw/zinc/40/48/92/454404892.db2.gz SVFFQNVWSDQTKQ-QGZVFWFLSA-N 1 2 348.406 3.125 40 30 EGEBLO N#Cc1ccc(C[C@@H](C#N)C(=O)Nc2ccc(-c3[nH]cc[nH+]3)cc2)cc1 ZINC000390834283 457446373 /nfs/dbraw/zinc/44/63/73/457446373.db2.gz VTDVFCDTJQGCQE-KRWDZBQOSA-N 1 2 341.374 3.269 40 30 EGEBLO N#Cc1cc2c(nc1N1CCC(CCCn3cc[nH+]c3)CC1)CCC2 ZINC000611932126 460491020 /nfs/dbraw/zinc/49/10/20/460491020.db2.gz SNBSZWMCIXMWEJ-UHFFFAOYSA-N 1 2 335.455 3.335 40 30 EGEBLO Cc1ccc(C(N)=[NH+]O[C@H](C)C(=O)Nc2c(C)cccc2C)cc1 ZINC000052796024 214145929 /nfs/dbraw/zinc/14/59/29/214145929.db2.gz QADZIBDNKKYYKD-OAHLLOKOSA-N 1 2 325.412 3.276 40 30 EGEBLO C[C@H](Sc1[nH+]cc2ccccn21)C(=O)NC1(C#N)CCCCC1 ZINC000026372531 453798355 /nfs/dbraw/zinc/79/83/55/453798355.db2.gz UAPQXERRDYZMBO-ZDUSSCGKSA-N 1 2 328.441 3.158 40 30 EGEBLO CN(C)c1ccc(/C=[NH+]\NC(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000409032083 457592600 /nfs/dbraw/zinc/59/26/00/457592600.db2.gz ITTKWCLMKVLEDF-SCDVKCJHSA-N 1 2 331.235 3.467 40 30 EGEBLO C/N=C1\S/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N1C ZINC000015225240 453561873 /nfs/dbraw/zinc/56/18/73/453561873.db2.gz YWPMJNTXXLSVGH-BOXNHUFISA-N 1 2 340.452 3.075 40 30 EGEBLO C=C(C)C[N@H+](CC)CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O ZINC000028781129 453824701 /nfs/dbraw/zinc/82/47/01/453824701.db2.gz NQUFOOQGHMFPHC-HXUWFJFHSA-N 1 2 341.455 3.016 40 30 EGEBLO C=C(C)C[N@@H+](CC)CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O ZINC000028781129 453824702 /nfs/dbraw/zinc/82/47/02/453824702.db2.gz NQUFOOQGHMFPHC-HXUWFJFHSA-N 1 2 341.455 3.016 40 30 EGEBLO CCCCCNC(=O)C1CCN(c2cc(C)[nH+]c(C)c2C#N)CC1 ZINC000095430784 454210155 /nfs/dbraw/zinc/21/01/55/454210155.db2.gz GKVHGZYITWTYCG-UHFFFAOYSA-N 1 2 328.460 3.093 40 30 EGEBLO Cc1cc(-c2csc(NC(N)=[NH2+])n2)c(C)n1Cc1ccccc1 ZINC000048252225 454463725 /nfs/dbraw/zinc/46/37/25/454463725.db2.gz AFEBLWVPFLWCNS-UHFFFAOYSA-N 1 2 325.441 3.182 40 30 EGEBLO CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)OC)C2 ZINC000067895973 215243162 /nfs/dbraw/zinc/24/31/62/215243162.db2.gz BTPHXFAPCKZBSL-ROUUACIJSA-N 1 2 338.451 3.439 40 30 biogenic,in-vitro EGEBLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)N=C(c1ccccc1)c1ccccc1 ZINC000008651832 257911742 /nfs/dbraw/zinc/91/17/42/257911742.db2.gz CUWILEAFPRNUMW-GOSISDBHSA-N 1 2 333.391 3.031 40 30 EGEBLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)N=C(c1ccccc1)c1ccccc1 ZINC000008651832 257911744 /nfs/dbraw/zinc/91/17/44/257911744.db2.gz CUWILEAFPRNUMW-GOSISDBHSA-N 1 2 333.391 3.031 40 30 EGEBLO CC(C)c1nc(NN=Cc2cccc([N+](=O)[O-])c2)cc(N(C)C)[nH+]1 ZINC000005849756 452905533 /nfs/dbraw/zinc/90/55/33/452905533.db2.gz HBPRKGNUDTZROB-LICLKQGHSA-N 1 2 328.376 3.020 40 30 EGEBLO C=CCOC[C@H]1C[N@H+](Cc2ccsc2)Cc2nnn(CC3CC3)c21 ZINC000096045635 454267726 /nfs/dbraw/zinc/26/77/26/454267726.db2.gz YMHQIKIHXWMUIM-MRXNPFEDSA-N 1 2 344.484 3.052 40 30 EGEBLO C=CCOC[C@H]1C[N@@H+](Cc2ccsc2)Cc2nnn(CC3CC3)c21 ZINC000096045635 454267730 /nfs/dbraw/zinc/26/77/30/454267730.db2.gz YMHQIKIHXWMUIM-MRXNPFEDSA-N 1 2 344.484 3.052 40 30 EGEBLO C=CC[N@H+](C(c1ccccc1)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575419996 459972885 /nfs/dbraw/zinc/97/28/85/459972885.db2.gz CNYNRMMGHIEOLO-LJQANCHMSA-N 1 2 341.476 3.451 40 30 EGEBLO C=CC[N@@H+](C(c1ccccc1)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575419996 459972891 /nfs/dbraw/zinc/97/28/91/459972891.db2.gz CNYNRMMGHIEOLO-LJQANCHMSA-N 1 2 341.476 3.451 40 30 EGEBLO C[C@@H]1C[C@H]1c1ccc(C[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C2CC2)o1 ZINC000048043115 454434520 /nfs/dbraw/zinc/43/45/20/454434520.db2.gz ZWUPXVBEWYSVCT-DUXSXAKTSA-N 1 2 341.455 3.176 40 30 EGEBLO C[C@@H]1C[C@H]1c1ccc(C[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C2CC2)o1 ZINC000048043115 454434525 /nfs/dbraw/zinc/43/45/25/454434525.db2.gz ZWUPXVBEWYSVCT-DUXSXAKTSA-N 1 2 341.455 3.176 40 30 EGEBLO Cc1cc(C#N)cc(N2CCc3c([nH+]cn3CCc3ccccc3)C2)n1 ZINC000253415563 455841188 /nfs/dbraw/zinc/84/11/88/455841188.db2.gz XICJJISEEPPICK-UHFFFAOYSA-N 1 2 343.434 3.264 40 30 EGEBLO C/N=C1/S/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N1C ZINC000101477898 219128376 /nfs/dbraw/zinc/12/83/76/219128376.db2.gz YWPMJNTXXLSVGH-IRYZSLSISA-N 1 2 340.452 3.075 40 30 EGEBLO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2CCC[C@@H]2c2cccs2)cc1 ZINC000081512330 453880060 /nfs/dbraw/zinc/88/00/60/453880060.db2.gz UQIIAARIQPYHCE-MRXNPFEDSA-N 1 2 346.477 3.231 40 30 EGEBLO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CCC[C@@H]2c2cccs2)cc1 ZINC000081512330 453880062 /nfs/dbraw/zinc/88/00/62/453880062.db2.gz UQIIAARIQPYHCE-MRXNPFEDSA-N 1 2 346.477 3.231 40 30 EGEBLO N#Cc1ccc(C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)cc1 ZINC000048324507 454473643 /nfs/dbraw/zinc/47/36/43/454473643.db2.gz MDZSPJYVTOPZLH-UHFFFAOYSA-N 1 2 334.423 3.264 40 30 EGEBLO C[C@@H]1C[C@H]1c1ccc(C[N@H+](CC(=O)N[C@](C)(C#N)C2CC2)C2CC2)o1 ZINC000245285982 455282079 /nfs/dbraw/zinc/28/20/79/455282079.db2.gz ZWUPXVBEWYSVCT-YXKFXFPPSA-N 1 2 341.455 3.176 40 30 EGEBLO C[C@@H]1C[C@H]1c1ccc(C[N@@H+](CC(=O)N[C@](C)(C#N)C2CC2)C2CC2)o1 ZINC000245285982 455282082 /nfs/dbraw/zinc/28/20/82/455282082.db2.gz ZWUPXVBEWYSVCT-YXKFXFPPSA-N 1 2 341.455 3.176 40 30 EGEBLO Cc1cc(N2CCCC2)c(F)cc1C=[NH+]Nc1ccc([N+](=O)[O-])cn1 ZINC000107810958 454774172 /nfs/dbraw/zinc/77/41/72/454774172.db2.gz ILTPCUGJSMKRKY-KEBDBYFISA-N 1 2 343.362 3.484 40 30 EGEBLO N#Cc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1 ZINC000007716256 453106119 /nfs/dbraw/zinc/10/61/19/453106119.db2.gz SWYVEVQBULMCPT-UHFFFAOYSA-N 1 2 341.436 3.349 40 30 EGEBLO C=C(C)C[NH+]1CCN(C(=O)CSc2nccc3ccccc32)CC1 ZINC000036741142 518603866 /nfs/dbraw/zinc/60/38/66/518603866.db2.gz UPMYBANCPZZITF-UHFFFAOYSA-N 1 2 341.480 3.047 40 30 EGEBLO COc1ccccc1NC(=S)N/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000001462828 278058331 /nfs/dbraw/zinc/05/83/31/278058331.db2.gz WVEPCXOGAONBDH-LDADJPATSA-N 1 2 328.441 3.082 40 30 EGEBLO N#CCSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000008710661 453224925 /nfs/dbraw/zinc/22/49/25/453224925.db2.gz XQUAMBXNTWAMTM-UHFFFAOYSA-N 1 2 331.420 3.008 40 30 EGEBLO COc1ccc(/C=C2\C[NH2+]C/C(=C\c3ccc(OC)cc3)C2=O)cc1 ZINC000017195930 453631207 /nfs/dbraw/zinc/63/12/07/453631207.db2.gz KLQHUUOZRTVODQ-JYFOCSDGSA-N 1 2 335.403 3.343 40 30 EGEBLO C=C(C)C[N@H+](CC)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O ZINC000028781133 453824696 /nfs/dbraw/zinc/82/46/96/453824696.db2.gz NQUFOOQGHMFPHC-FQEVSTJZSA-N 1 2 341.455 3.016 40 30 EGEBLO C=C(C)C[N@@H+](CC)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O ZINC000028781133 453824697 /nfs/dbraw/zinc/82/46/97/453824697.db2.gz NQUFOOQGHMFPHC-FQEVSTJZSA-N 1 2 341.455 3.016 40 30 EGEBLO CC[C@@H](c1ccc(F)cc1F)[NH+]1CCN(C[C@@H](C#N)CCC#N)CC1 ZINC000096435788 454347832 /nfs/dbraw/zinc/34/78/32/454347832.db2.gz XEGLUJJNSZJOGY-BEFAXECRSA-N 1 2 346.425 3.477 40 30 EGEBLO N#Cc1ccc(C[C@H](C#N)C(=O)Nc2ccc(-c3[nH]cc[nH+]3)cc2)cc1 ZINC000390834284 457446089 /nfs/dbraw/zinc/44/60/89/457446089.db2.gz VTDVFCDTJQGCQE-QGZVFWFLSA-N 1 2 341.374 3.269 40 30 EGEBLO Cc1ccc(C(N)=[NH+]OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000039992617 213249338 /nfs/dbraw/zinc/24/93/38/213249338.db2.gz MGVILYKKJGMHRZ-UHFFFAOYSA-N 1 2 335.766 3.063 40 30 EGEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@@H](C)C3)[C@@H]2c2cccs2)n1 ZINC000008558925 453214938 /nfs/dbraw/zinc/21/49/38/453214938.db2.gz JLWOITBOVVKAED-BTDLBPIBSA-N 1 2 340.452 3.474 40 30 EGEBLO N#CCSc1ccccc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000096443277 454350827 /nfs/dbraw/zinc/35/08/27/454350827.db2.gz DUDUDEXUFWQAOD-MRXNPFEDSA-N 1 2 340.452 3.406 40 30 EGEBLO N#CCSc1ccccc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000096443277 454350830 /nfs/dbraw/zinc/35/08/30/454350830.db2.gz DUDUDEXUFWQAOD-MRXNPFEDSA-N 1 2 340.452 3.406 40 30 EGEBLO C[C@@H]1C[C@@H]1c1ccc(C[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C2CC2)o1 ZINC000048043109 297311076 /nfs/dbraw/zinc/31/10/76/297311076.db2.gz ZWUPXVBEWYSVCT-VOWSPCBNSA-N 1 2 341.455 3.176 40 30 EGEBLO C[C@@H]1C[C@@H]1c1ccc(C[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C2CC2)o1 ZINC000048043109 297311078 /nfs/dbraw/zinc/31/10/78/297311078.db2.gz ZWUPXVBEWYSVCT-VOWSPCBNSA-N 1 2 341.455 3.176 40 30 EGEBLO C[NH+](C)[C@H](CNC(=O)c1cccc(CC#N)c1)c1c(F)cccc1F ZINC000096406372 454324606 /nfs/dbraw/zinc/32/46/06/454324606.db2.gz JUKCJFYGMIENLJ-QGZVFWFLSA-N 1 2 343.377 3.064 40 30 EGEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCCC3)cc2)nc1 ZINC000408909636 457590439 /nfs/dbraw/zinc/59/04/39/457590439.db2.gz HWMAYJASIYZYMI-UNOMPAQXSA-N 1 2 325.372 3.426 40 30 EGEBLO CC(C)([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)c1nccs1 ZINC000072662327 216290094 /nfs/dbraw/zinc/29/00/94/216290094.db2.gz JVYPBOOBRMFSRM-UHFFFAOYSA-N 1 2 334.832 3.132 40 30 EGEBLO [NH2+]=C(Nc1ccc(Cl)cc1)Nc1nc(=O)c2ccccc2s1 ZINC000040385340 213295865 /nfs/dbraw/zinc/29/58/65/213295865.db2.gz KYQDNPJFWHJXGU-UHFFFAOYSA-N 1 2 330.800 3.368 40 30 EGEBLO COc1cc(C(N)=[NH+]OCc2ccccc2F)ccc1OC(F)F ZINC000071795025 454219803 /nfs/dbraw/zinc/21/98/03/454219803.db2.gz BXMOIVVUBDPLPC-UHFFFAOYSA-N 1 2 340.301 3.273 40 30 EGEBLO C[NH+](C)[C@@H](CNC(=O)c1cccc(CC#N)c1)c1c(F)cccc1F ZINC000096406371 454324488 /nfs/dbraw/zinc/32/44/88/454324488.db2.gz JUKCJFYGMIENLJ-KRWDZBQOSA-N 1 2 343.377 3.064 40 30 EGEBLO CCc1[nH+]c2ccccc2n1CC(=O)OCCOc1ccc(C#N)cc1 ZINC000020084633 453661849 /nfs/dbraw/zinc/66/18/49/453661849.db2.gz BKVHIEFPJKWMNK-UHFFFAOYSA-N 1 2 349.390 3.093 40 30 EGEBLO C=CCOCc1nn(CC2CC2)c2c1C[N@H+](Cc1ccco1)CC2 ZINC000096259830 454314480 /nfs/dbraw/zinc/31/44/80/454314480.db2.gz UZOCOHJXPNVWIA-UHFFFAOYSA-N 1 2 327.428 3.147 40 30 EGEBLO C=CCOCc1nn(CC2CC2)c2c1C[N@@H+](Cc1ccco1)CC2 ZINC000096259830 454314487 /nfs/dbraw/zinc/31/44/87/454314487.db2.gz UZOCOHJXPNVWIA-UHFFFAOYSA-N 1 2 327.428 3.147 40 30 EGEBLO Cc1nc(C)c(C(=O)NC[C@@H]2C[C@H](F)C[N@@H+]2Cc2cccs2)o1 ZINC000329989172 456970975 /nfs/dbraw/zinc/97/09/75/456970975.db2.gz UWNRMEGJSPZRJE-STQMWFEESA-N 1 2 337.420 3.270 40 30 EGEBLO Cc1nc(C)c(C(=O)NC[C@@H]2C[C@H](F)C[N@H+]2Cc2cccs2)o1 ZINC000329989172 456970979 /nfs/dbraw/zinc/97/09/79/456970979.db2.gz UWNRMEGJSPZRJE-STQMWFEESA-N 1 2 337.420 3.270 40 30 EGEBLO N#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000023639473 212386495 /nfs/dbraw/zinc/38/64/95/212386495.db2.gz CBAROGOWCZIRMW-UHFFFAOYSA-N 1 2 339.826 3.170 40 30 EGEBLO C[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(C[C@H](C#N)CCC#N)CC1 ZINC000096435794 454347692 /nfs/dbraw/zinc/34/76/92/454347692.db2.gz UASGDTMLBJVORM-HOTGVXAUSA-N 1 2 330.863 3.462 40 30 EGEBLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)N[C@@H]2CCCc3sccc32)C1 ZINC000329886690 456957013 /nfs/dbraw/zinc/95/70/13/456957013.db2.gz WLQJJTXMCGHVPS-TZMCWYRMSA-N 1 2 330.457 3.263 40 30 EGEBLO N#Cc1cccc(C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c1 ZINC000025363653 212474843 /nfs/dbraw/zinc/47/48/43/212474843.db2.gz JMZXLOVMPPGBMK-UHFFFAOYSA-N 1 2 339.826 3.170 40 30 EGEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 ZINC000225882329 242070221 /nfs/dbraw/zinc/07/02/21/242070221.db2.gz ACTIXWKSKWWRNE-UHFFFAOYSA-N 1 2 327.775 3.169 40 30 EGEBLO C[C@@H]1C[C@@H]1c1ccc(C[N@H+](CC(=O)N[C@](C)(C#N)C2CC2)C2CC2)o1 ZINC000245285981 455281948 /nfs/dbraw/zinc/28/19/48/455281948.db2.gz ZWUPXVBEWYSVCT-ASUYLVSUSA-N 1 2 341.455 3.176 40 30 EGEBLO C[C@@H]1C[C@@H]1c1ccc(C[N@@H+](CC(=O)N[C@](C)(C#N)C2CC2)C2CC2)o1 ZINC000245285981 455281951 /nfs/dbraw/zinc/28/19/51/455281951.db2.gz ZWUPXVBEWYSVCT-ASUYLVSUSA-N 1 2 341.455 3.176 40 30 EGEBLO CC(C)c1nc(CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)cs1 ZINC000040105802 213265991 /nfs/dbraw/zinc/26/59/91/213265991.db2.gz HPJIPYZVGZJGHV-UHFFFAOYSA-N 1 2 340.496 3.456 40 30 EGEBLO Cc1cscc1NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000269605587 267557597 /nfs/dbraw/zinc/55/75/97/267557597.db2.gz MDQIFZJBHNTVQT-UHFFFAOYSA-N 1 2 340.452 3.278 40 30 EGEBLO CCCCCCCCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000033358468 520040094 /nfs/dbraw/zinc/04/00/94/520040094.db2.gz ZIEJDWACCIGWMP-AWEZNQCLSA-N 1 2 338.404 3.074 40 30 biogenic EGEBLO NC(=[NH+]OC/C=C/c1ccccc1)c1ccc(N2CCCCC2)nc1 ZINC000060100222 454269652 /nfs/dbraw/zinc/26/96/52/454269652.db2.gz PRCKSBQUSPDDLS-JXMROGBWSA-N 1 2 336.439 3.422 40 30 EGEBLO C[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(C[C@@H](C#N)CCC#N)CC1 ZINC000096435800 454347519 /nfs/dbraw/zinc/34/75/19/454347519.db2.gz UASGDTMLBJVORM-JKSUJKDBSA-N 1 2 330.863 3.462 40 30 EGEBLO CCOC(=O)C=C(C)[NH2+]Nc1cc(Br)ccc1[N+](=O)[O-] ZINC000016682225 453619263 /nfs/dbraw/zinc/61/92/63/453619263.db2.gz UCJCAQTXHHJMTO-RIYZIHGNSA-N 1 2 344.165 3.098 40 30 EGEBLO C[C@@H](Sc1[nH+]cc2ccccn21)C(=O)NC1(C#N)CCCCC1 ZINC000026372529 453798161 /nfs/dbraw/zinc/79/81/61/453798161.db2.gz UAPQXERRDYZMBO-CYBMUJFWSA-N 1 2 328.441 3.158 40 30 EGEBLO C=CC[N@@H+](Cc1ccc(C(F)(F)F)cc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000191056555 455433545 /nfs/dbraw/zinc/43/35/45/455433545.db2.gz OZRUIMCZSJFMFT-OAHLLOKOSA-N 1 2 347.402 3.189 40 30 EGEBLO C=CC[N@H+](Cc1ccc(C(F)(F)F)cc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000191056555 455433548 /nfs/dbraw/zinc/43/35/48/455433548.db2.gz OZRUIMCZSJFMFT-OAHLLOKOSA-N 1 2 347.402 3.189 40 30 EGEBLO Cc1cc(C(=O)N[C@@H]2CC[N@@H+](C)[C@@H]2c2ccc(Cl)c(F)c2)cnn1 ZINC000329857054 456951662 /nfs/dbraw/zinc/95/16/62/456951662.db2.gz YUEJAMIHGZZWKY-HZPDHXFCSA-N 1 2 348.809 3.328 40 30 EGEBLO Cc1cc(C(=O)N[C@@H]2CC[N@H+](C)[C@@H]2c2ccc(Cl)c(F)c2)cnn1 ZINC000329857054 456951665 /nfs/dbraw/zinc/95/16/65/456951665.db2.gz YUEJAMIHGZZWKY-HZPDHXFCSA-N 1 2 348.809 3.328 40 30 EGEBLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)N[C@H]2CCCc3sccc32)C1 ZINC000329886689 456956558 /nfs/dbraw/zinc/95/65/58/456956558.db2.gz WLQJJTXMCGHVPS-OCCSQVGLSA-N 1 2 330.457 3.263 40 30 EGEBLO Cc1ccc(C(N)=[NH+]O[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1 ZINC000052796021 453844838 /nfs/dbraw/zinc/84/48/38/453844838.db2.gz QADZIBDNKKYYKD-HNNXBMFYSA-N 1 2 325.412 3.276 40 30 EGEBLO COc1ccccc1[C@H](C#N)NC(=O)CCn1c(C)[nH+]c2ccccc21 ZINC000097097197 454404999 /nfs/dbraw/zinc/40/49/99/454404999.db2.gz SVFFQNVWSDQTKQ-KRWDZBQOSA-N 1 2 348.406 3.125 40 30 EGEBLO N#Cc1ccc(C[C@H](C#N)C(=O)Nc2cccc(-n3cc[nH+]c3)c2)cc1 ZINC000390833297 457446508 /nfs/dbraw/zinc/44/65/08/457446508.db2.gz FTTMMNIJYQJCGD-QGZVFWFLSA-N 1 2 341.374 3.065 40 30 EGEBLO Cc1cc(N2CCCC2)ccc1C=[NH+]Nc1ccc([N+](=O)[O-])cn1 ZINC000408961329 457589842 /nfs/dbraw/zinc/58/98/42/457589842.db2.gz ROWYIAPLYBNKAX-YBFXNURJSA-N 1 2 325.372 3.344 40 30 EGEBLO N#Cc1cc(NC(=O)[C@H]2CCCC[N@@H+]2Cc2cccnc2)ccc1F ZINC000079355201 454401986 /nfs/dbraw/zinc/40/19/86/454401986.db2.gz JFXDWKLEULDWEJ-GOSISDBHSA-N 1 2 338.386 3.086 40 30 EGEBLO N#Cc1cc(NC(=O)[C@H]2CCCC[N@H+]2Cc2cccnc2)ccc1F ZINC000079355201 454401990 /nfs/dbraw/zinc/40/19/90/454401990.db2.gz JFXDWKLEULDWEJ-GOSISDBHSA-N 1 2 338.386 3.086 40 30 EGEBLO CCN1CCC[C@]2(C[N@H+](Cc3ccc(C#N)cc3)CC(F)(F)C2)C1=O ZINC000306123797 266148204 /nfs/dbraw/zinc/14/82/04/266148204.db2.gz AXALTMIVDWRXQX-SFHVURJKSA-N 1 2 347.409 3.028 40 30 EGEBLO CCN1CCC[C@]2(C[N@@H+](Cc3ccc(C#N)cc3)CC(F)(F)C2)C1=O ZINC000306123797 266148207 /nfs/dbraw/zinc/14/82/07/266148207.db2.gz AXALTMIVDWRXQX-SFHVURJKSA-N 1 2 347.409 3.028 40 30 EGEBLO CCc1[nH+]c2ccccc2n1C1CCN(c2nccnc2C#N)CC1 ZINC000092961386 454659511 /nfs/dbraw/zinc/65/95/11/454659511.db2.gz MNYUOFGHDOTVMX-UHFFFAOYSA-N 1 2 332.411 3.102 40 30 EGEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 ZINC000225881796 242069009 /nfs/dbraw/zinc/06/90/09/242069009.db2.gz FSFDYVXXBOTRLE-UHFFFAOYSA-N 1 2 327.775 3.169 40 30 EGEBLO CN(C(=O)C[N@H+](C)Cc1ccccc1Cl)C1(C#N)CCCCC1 ZINC000014930233 522421827 /nfs/dbraw/zinc/42/18/27/522421827.db2.gz CCJGXXMMIFGDCN-UHFFFAOYSA-N 1 2 333.863 3.457 40 30 EGEBLO CN(C(=O)C[N@@H+](C)Cc1ccccc1Cl)C1(C#N)CCCCC1 ZINC000014930233 522421837 /nfs/dbraw/zinc/42/18/37/522421837.db2.gz CCJGXXMMIFGDCN-UHFFFAOYSA-N 1 2 333.863 3.457 40 30 EGEBLO N#Cc1ccccc1-c1nc(-c2cccc(C[NH+]3CCOCC3)c2)no1 ZINC000096462661 454359345 /nfs/dbraw/zinc/35/93/45/454359345.db2.gz QMJDHAAVNWUCOK-UHFFFAOYSA-N 1 2 346.390 3.107 40 30 EGEBLO C#CCOc1cccc(C[N@H+](C)Cc2nnc(-c3ccccc3)o2)c1 ZINC000013995784 518330359 /nfs/dbraw/zinc/33/03/59/518330359.db2.gz YOZSXBZDACNFPM-UHFFFAOYSA-N 1 2 333.391 3.381 40 30 EGEBLO C#CCOc1cccc(C[N@@H+](C)Cc2nnc(-c3ccccc3)o2)c1 ZINC000013995784 518330372 /nfs/dbraw/zinc/33/03/72/518330372.db2.gz YOZSXBZDACNFPM-UHFFFAOYSA-N 1 2 333.391 3.381 40 30 EGEBLO N#Cc1cc(Cl)ccc1C[NH+]1CCC(Nc2cccnn2)CC1 ZINC000186964434 236080452 /nfs/dbraw/zinc/08/04/52/236080452.db2.gz MBFSJTXDDHLZIB-UHFFFAOYSA-N 1 2 327.819 3.078 40 30 EGEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCC(C)C)CC1 ZINC000012116470 258017712 /nfs/dbraw/zinc/01/77/12/258017712.db2.gz SKBFITSNFMGFIX-UHFFFAOYSA-N 1 2 340.471 3.211 40 30 EGEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2cccs2)n1 ZINC000227129507 456113931 /nfs/dbraw/zinc/11/39/31/456113931.db2.gz JLWOITBOVVKAED-QGHHPUGFSA-N 1 2 340.452 3.474 40 30 EGEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)c(F)c2)nc1 ZINC000409068287 457592002 /nfs/dbraw/zinc/59/20/02/457592002.db2.gz IJQFDOHPPWMYDB-VXLYETTFSA-N 1 2 329.335 3.175 40 30 EGEBLO Cc1nc(NN=Cc2cccc([N+](=O)[O-])c2)cc(N2CCCCC2)[nH+]1 ZINC000004474822 452804660 /nfs/dbraw/zinc/80/46/60/452804660.db2.gz XJBSBLKTDJJPKC-LDADJPATSA-N 1 2 340.387 3.130 40 30 EGEBLO CN(C)c1ccc(C=[NH+]NC(=Nc2ccccn2)c2ccccn2)cc1 ZINC000008548328 453212153 /nfs/dbraw/zinc/21/21/53/453212153.db2.gz PKLGWZPOGWJVIP-HZHRSRAPSA-N 1 2 344.422 3.435 40 30 EGEBLO Cc1cc(C)cc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000015742276 453583767 /nfs/dbraw/zinc/58/37/67/453583767.db2.gz GEAPRJOCMHWPJH-UHFFFAOYSA-N 1 2 333.435 3.133 40 30 EGEBLO C=CCOC[C@H]1c2nnn(CC3CC3)c2CC[N@H+]1Cc1cccs1 ZINC000096060585 454276780 /nfs/dbraw/zinc/27/67/80/454276780.db2.gz DLPBUZLCJYXLGC-KRWDZBQOSA-N 1 2 344.484 3.052 40 30 EGEBLO C=CCOC[C@H]1c2nnn(CC3CC3)c2CC[N@@H+]1Cc1cccs1 ZINC000096060585 454276785 /nfs/dbraw/zinc/27/67/85/454276785.db2.gz DLPBUZLCJYXLGC-KRWDZBQOSA-N 1 2 344.484 3.052 40 30 EGEBLO Cc1cc(N2CCC(C(=O)c3ccc(O)cc3)CC2)c(C#N)c(C)[nH+]1 ZINC000096484219 454366385 /nfs/dbraw/zinc/36/63/85/454366385.db2.gz YVCWBYVJCSGENX-UHFFFAOYSA-N 1 2 335.407 3.375 40 30 EGEBLO C[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(C(=O)c2cc(C#N)c[nH]2)CC1 ZINC000175966848 455521952 /nfs/dbraw/zinc/52/19/52/455521952.db2.gz XRNFKGWMVWGYFD-ZDUSSCGKSA-N 1 2 342.830 3.059 40 30 EGEBLO C#CCNC(=O)NCc1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000078441079 217052059 /nfs/dbraw/zinc/05/20/59/217052059.db2.gz FJIRMAZHBDCCRB-UHFFFAOYSA-N 1 2 344.418 3.031 40 30 EGEBLO O/N=C(/C[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000031667153 453851870 /nfs/dbraw/zinc/85/18/70/453851870.db2.gz KLDWIXPULQEEPN-ZZEZOPTASA-N 1 2 329.831 3.341 40 30 EGEBLO C[C@H](c1ccc(Cl)cc1)[NH+]1CCN(C[C@@H](C#N)CCC#N)CC1 ZINC000096435802 454347545 /nfs/dbraw/zinc/34/75/45/454347545.db2.gz UASGDTMLBJVORM-HZPDHXFCSA-N 1 2 330.863 3.462 40 30 EGEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)c(F)c2)cc1 ZINC000409146133 457594824 /nfs/dbraw/zinc/59/48/24/457594824.db2.gz JTHSXTXCIWUNOR-XDHOZWIPSA-N 1 2 344.346 3.017 40 30 EGEBLO Cc1ccc(C(=O)/N=C2\[NH+]=C3N=CC=CN3Cc3ccccc32)cc1 ZINC000003167701 292047019 /nfs/dbraw/zinc/04/70/19/292047019.db2.gz ORJFQENOBDPDIA-PYCFMQQDSA-N 1 2 328.375 3.352 40 30 EGEBLO N#Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000032501805 453876297 /nfs/dbraw/zinc/87/62/97/453876297.db2.gz IKSRBNRULIDBEJ-UHFFFAOYSA-N 1 2 339.826 3.170 40 30 EGEBLO Nc1ccc2c(n1)NCCC2=[NH+]Nc1ccc(Br)cc1 ZINC000035977697 453924949 /nfs/dbraw/zinc/92/49/49/453924949.db2.gz ZMQKJKSULWHPTH-UDWIEESQSA-N 1 2 332.205 3.058 40 30 EGEBLO Nc1ccc2c([nH+]1)NCCC2=NNc1ccc(Br)cc1 ZINC000035977697 453924952 /nfs/dbraw/zinc/92/49/52/453924952.db2.gz ZMQKJKSULWHPTH-UDWIEESQSA-N 1 2 332.205 3.058 40 30 EGEBLO N#Cc1ccc(Oc2ccc(NC(=O)NCCn3cc[nH+]c3)cc2)cc1 ZINC000069203108 454086782 /nfs/dbraw/zinc/08/67/82/454086782.db2.gz FABTTXZMQCIECD-UHFFFAOYSA-N 1 2 347.378 3.369 40 30 EGEBLO N#Cc1cccc(C(=O)N2CC[C@@]3(C2)CCCN(c2cccc[nH+]2)C3)c1 ZINC000096216750 454307948 /nfs/dbraw/zinc/30/79/48/454307948.db2.gz GMVYEUOGPNMNSS-NRFANRHFSA-N 1 2 346.434 3.086 40 30 EGEBLO N#CCC[C@@H](C#N)C[NH+]1CCN(c2cccc(Br)c2)CC1 ZINC000284723693 455731770 /nfs/dbraw/zinc/73/17/70/455731770.db2.gz JOIJAJDQXUILHX-AWEZNQCLSA-N 1 2 347.260 3.015 40 30 EGEBLO N#CCC[C@H](C#N)C[NH+]1CCN(c2cccc(Br)c2)CC1 ZINC000284723696 455731932 /nfs/dbraw/zinc/73/19/32/455731932.db2.gz JOIJAJDQXUILHX-CQSZACIVSA-N 1 2 347.260 3.015 40 30 EGEBLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)N=C(c1ccccc1)c1ccccc1 ZINC000013002737 453436330 /nfs/dbraw/zinc/43/63/30/453436330.db2.gz CUWILEAFPRNUMW-SFHVURJKSA-N 1 2 333.391 3.031 40 30 EGEBLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)N=C(c1ccccc1)c1ccccc1 ZINC000013002737 453436334 /nfs/dbraw/zinc/43/63/34/453436334.db2.gz CUWILEAFPRNUMW-SFHVURJKSA-N 1 2 333.391 3.031 40 30 EGEBLO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2CCC[C@H]2c2cccs2)cc1 ZINC000081512329 453880315 /nfs/dbraw/zinc/88/03/15/453880315.db2.gz UQIIAARIQPYHCE-INIZCTEOSA-N 1 2 346.477 3.231 40 30 EGEBLO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CCC[C@H]2c2cccs2)cc1 ZINC000081512329 453880318 /nfs/dbraw/zinc/88/03/18/453880318.db2.gz UQIIAARIQPYHCE-INIZCTEOSA-N 1 2 346.477 3.231 40 30 EGEBLO CN(C)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000408995224 457590982 /nfs/dbraw/zinc/59/09/82/457590982.db2.gz AZDJAYATPJYUPE-MHWRWJLKSA-N 1 2 329.316 3.015 40 30 EGEBLO O/N=C(\C[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000008618944 453220267 /nfs/dbraw/zinc/22/02/67/453220267.db2.gz KLDWIXPULQEEPN-CZIZESTLSA-N 1 2 329.831 3.341 40 30 EGEBLO CC[C@@H](c1ccc(F)cc1F)[NH+]1CCN(C[C@H](C#N)CCC#N)CC1 ZINC000096435786 454347683 /nfs/dbraw/zinc/34/76/83/454347683.db2.gz XEGLUJJNSZJOGY-KXBFYZLASA-N 1 2 346.425 3.477 40 30 EGEBLO C=CC[N@H+](C(c1ccccc1)c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000575419995 459974203 /nfs/dbraw/zinc/97/42/03/459974203.db2.gz CNYNRMMGHIEOLO-IBGZPJMESA-N 1 2 341.476 3.451 40 30 EGEBLO C=CC[N@@H+](C(c1ccccc1)c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000575419995 459974207 /nfs/dbraw/zinc/97/42/07/459974207.db2.gz CNYNRMMGHIEOLO-IBGZPJMESA-N 1 2 341.476 3.451 40 30 EGEBLO Ic1ccccc1/C=N/NC1=[NH+]CCCCC1 ZINC000003214660 452747970 /nfs/dbraw/zinc/74/79/70/452747970.db2.gz OQOMKPNWQXZMOZ-MHWRWJLKSA-N 1 2 341.196 3.187 40 30 EGEBLO Cc1c[nH+]ccc1NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000083577337 453953427 /nfs/dbraw/zinc/95/34/27/453953427.db2.gz BBYDGCPZQBMPLQ-UHFFFAOYSA-N 1 2 341.314 3.081 40 30 EGEBLO COc1ccc(NC(=O)[C@H]2CCC[N@@H+]2Cc2ccccc2C#N)cc1 ZINC000048365825 454480607 /nfs/dbraw/zinc/48/06/07/454480607.db2.gz QMYKRQZWYHJZKU-LJQANCHMSA-N 1 2 335.407 3.170 40 30 EGEBLO COc1ccc(NC(=O)[C@H]2CCC[N@H+]2Cc2ccccc2C#N)cc1 ZINC000048365825 454480610 /nfs/dbraw/zinc/48/06/10/454480610.db2.gz QMYKRQZWYHJZKU-LJQANCHMSA-N 1 2 335.407 3.170 40 30 EGEBLO COc1ccc(/C=[NH+]/CCc2ccc(OC)c(OC)c2)cc1OC ZINC000104157782 454576692 /nfs/dbraw/zinc/57/66/92/454576692.db2.gz OYKYCTMRLGPLFT-DEDYPNTBSA-N 1 2 329.396 3.383 40 30 EGEBLO N#Cc1ccc(Cl)cc1NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000007782758 453115242 /nfs/dbraw/zinc/11/52/42/453115242.db2.gz XMQIDNHSJGJJJH-UHFFFAOYSA-N 1 2 325.799 3.208 40 30 EGEBLO N#Cc1ccc(Cl)cc1NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000007782758 453115249 /nfs/dbraw/zinc/11/52/49/453115249.db2.gz XMQIDNHSJGJJJH-UHFFFAOYSA-N 1 2 325.799 3.208 40 30 EGEBLO C[C@H](c1ccc(Cl)cc1)[NH+]1CCN(C[C@H](C#N)CCC#N)CC1 ZINC000096435798 454347763 /nfs/dbraw/zinc/34/77/63/454347763.db2.gz UASGDTMLBJVORM-CVEARBPZSA-N 1 2 330.863 3.462 40 30 EGEBLO COc1ccc(NC(=O)[C@@H]2CCC[N@@H+]2Cc2ccccc2C#N)cc1 ZINC000048365823 454480538 /nfs/dbraw/zinc/48/05/38/454480538.db2.gz QMYKRQZWYHJZKU-IBGZPJMESA-N 1 2 335.407 3.170 40 30 EGEBLO COc1ccc(NC(=O)[C@@H]2CCC[N@H+]2Cc2ccccc2C#N)cc1 ZINC000048365823 454480540 /nfs/dbraw/zinc/48/05/40/454480540.db2.gz QMYKRQZWYHJZKU-IBGZPJMESA-N 1 2 335.407 3.170 40 30 EGEBLO Cc1nc(C[NH+]2CCN(c3cc(C#N)nc4ccccc43)CC2)cs1 ZINC000096426888 454339757 /nfs/dbraw/zinc/33/97/57/454339757.db2.gz MRPSFDBUPBESQM-UHFFFAOYSA-N 1 2 349.463 3.194 40 30 EGEBLO O=C(Nc1nncn1Cc1ccccc1)[C@@H]1CC[N@@H+]1Cc1ccccc1 ZINC000096444752 454351718 /nfs/dbraw/zinc/35/17/18/454351718.db2.gz SWZXLPJXOXUCDK-SFHVURJKSA-N 1 2 347.422 3.189 40 30 EGEBLO O=C(Nc1nncn1Cc1ccccc1)[C@@H]1CC[N@H+]1Cc1ccccc1 ZINC000096444752 454351722 /nfs/dbraw/zinc/35/17/22/454351722.db2.gz SWZXLPJXOXUCDK-SFHVURJKSA-N 1 2 347.422 3.189 40 30 EGEBLO N#CCc1ccc(NC(=S)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000225453308 456084144 /nfs/dbraw/zinc/08/41/44/456084144.db2.gz SAQXCLNLETWGTG-UHFFFAOYSA-N 1 2 347.447 3.425 40 30 EGEBLO Oc1ccccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013897275 453491597 /nfs/dbraw/zinc/49/15/97/453491597.db2.gz ARDWODGNHLSJCV-MOSHPQCFSA-N 1 2 329.831 3.197 40 30 EGEBLO N#Cc1cccc(NC(=O)NCc2[nH+]ccn2Cc2ccccc2)c1 ZINC000096433708 454344723 /nfs/dbraw/zinc/34/47/23/454344723.db2.gz GPDBAGOIYKILCR-UHFFFAOYSA-N 1 2 331.379 3.125 40 30 EGEBLO C[C@H](c1ccc(Cl)cc1)[NH+]1CCN(C(=O)c2cc(C#N)c[nH]2)CC1 ZINC000175966866 455522092 /nfs/dbraw/zinc/52/20/92/455522092.db2.gz XRNFKGWMVWGYFD-CYBMUJFWSA-N 1 2 342.830 3.059 40 30 EGEBLO Cc1ccc(S(=O)(=O)O[C@@H]2C[N@H+](C)CC=C2c2ccccc2)cc1 ZINC000031960428 453859211 /nfs/dbraw/zinc/85/92/11/453859211.db2.gz KXDRDYQUBGMPQT-LJQANCHMSA-N 1 2 343.448 3.098 40 30 EGEBLO Cc1ccc(S(=O)(=O)O[C@@H]2C[N@@H+](C)CC=C2c2ccccc2)cc1 ZINC000031960428 453859212 /nfs/dbraw/zinc/85/92/12/453859212.db2.gz KXDRDYQUBGMPQT-LJQANCHMSA-N 1 2 343.448 3.098 40 30 EGEBLO Cc1csc(N2CCCN(c3cc(C)[nH+]c(C)c3C#N)CC2)n1 ZINC000095418987 454207342 /nfs/dbraw/zinc/20/73/42/454207342.db2.gz LFRGPJXNOPALIU-UHFFFAOYSA-N 1 2 327.457 3.052 40 30 EGEBLO C=CCOC[C@@H]1c2nnn(CC3CC3)c2CC[N@H+]1Cc1cccs1 ZINC000096060584 454276320 /nfs/dbraw/zinc/27/63/20/454276320.db2.gz DLPBUZLCJYXLGC-QGZVFWFLSA-N 1 2 344.484 3.052 40 30 EGEBLO C=CCOC[C@@H]1c2nnn(CC3CC3)c2CC[N@@H+]1Cc1cccs1 ZINC000096060584 454276324 /nfs/dbraw/zinc/27/63/24/454276324.db2.gz DLPBUZLCJYXLGC-QGZVFWFLSA-N 1 2 344.484 3.052 40 30 EGEBLO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(F)cn3)no2)cc1 ZINC000049155353 454536008 /nfs/dbraw/zinc/53/60/08/454536008.db2.gz IANZHZONLBVPBC-KRWDZBQOSA-N 1 2 349.369 3.479 40 30 biogenic,in-vitro EGEBLO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(F)cn3)no2)cc1 ZINC000049155353 454536013 /nfs/dbraw/zinc/53/60/13/454536013.db2.gz IANZHZONLBVPBC-KRWDZBQOSA-N 1 2 349.369 3.479 40 30 biogenic,in-vitro EGEBLO O=C(NC[C@@H]1CCCn2cc[nH+]c21)N1CCCC[C@H]1c1nccs1 ZINC000328598490 456715253 /nfs/dbraw/zinc/71/52/53/456715253.db2.gz BGCXCAGTKKPOEQ-KBPBESRZSA-N 1 2 345.472 3.358 40 30 EGEBLO N#CC(=NNc1ccc(Br)cc1)C(=[NH2+])N1CCCCC1 ZINC000019818367 212071816 /nfs/dbraw/zinc/07/18/16/212071816.db2.gz ZNPZRQKQRKOUDH-RUHDWJSOSA-N 1 2 334.221 3.204 40 30 EGEBLO N#Cc1cc(NC(=O)[C@@H]2CCCC[N@@H+]2Cc2cccnc2)ccc1F ZINC000079355202 217213405 /nfs/dbraw/zinc/21/34/05/217213405.db2.gz JFXDWKLEULDWEJ-SFHVURJKSA-N 1 2 338.386 3.086 40 30 EGEBLO N#Cc1cc(NC(=O)[C@@H]2CCCC[N@H+]2Cc2cccnc2)ccc1F ZINC000079355202 217213407 /nfs/dbraw/zinc/21/34/07/217213407.db2.gz JFXDWKLEULDWEJ-SFHVURJKSA-N 1 2 338.386 3.086 40 30 EGEBLO N#Cc1ccc(-c2nnc(C[N@@H+]3CCOc4ccccc4C3)o2)cc1 ZINC000075643492 453914332 /nfs/dbraw/zinc/91/43/32/453914332.db2.gz ZVXFBRHTZDZISP-UHFFFAOYSA-N 1 2 332.363 3.003 40 30 EGEBLO N#Cc1ccc(-c2nnc(C[N@H+]3CCOc4ccccc4C3)o2)cc1 ZINC000075643492 453914335 /nfs/dbraw/zinc/91/43/35/453914335.db2.gz ZVXFBRHTZDZISP-UHFFFAOYSA-N 1 2 332.363 3.003 40 30 EGEBLO CN(C)c1ccc(C=[NH+]Nc2nc(Cl)nn2[C@@H]2CCCCO2)cc1 ZINC000095116184 218281519 /nfs/dbraw/zinc/28/15/19/218281519.db2.gz HSNXPKYRSZCILK-BGARDKSCSA-N 1 2 348.838 3.143 40 30 EGEBLO COc1ccc(/C=C2/C[NH2+]C/C(=C/c3ccc(OC)cc3)C2=O)cc1 ZINC000016953569 295053072 /nfs/dbraw/zinc/05/30/72/295053072.db2.gz KLQHUUOZRTVODQ-WHYMJUELSA-N 1 2 335.403 3.343 40 30 EGEBLO Cc1ccc([C@H]2C3=C(CCCC3=O)NN2c2nc(C)cc(C)[nH+]2)cc1 ZINC000008558902 453215649 /nfs/dbraw/zinc/21/56/49/453215649.db2.gz AUOLNJRSDFGWEE-IBGZPJMESA-N 1 2 334.423 3.475 40 30 EGEBLO C=CCN1C(=O)C[C@@H](c2ccncc2)C12CCN(c1cccc[nH+]1)CC2 ZINC000096200000 454303177 /nfs/dbraw/zinc/30/31/77/454303177.db2.gz TVLGHZOXTUODSV-SFHVURJKSA-N 1 2 348.450 3.018 40 30 EGEBLO CC(C)(C#N)C(=O)N[C@@H]1CCC[N@H+](Cc2ccc(F)cc2Cl)C1 ZINC000110981827 454855444 /nfs/dbraw/zinc/85/54/44/454855444.db2.gz NZKMUZCCZCDXTG-CQSZACIVSA-N 1 2 337.826 3.109 40 30 EGEBLO CC(C)(C#N)C(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2Cl)C1 ZINC000110981827 454855448 /nfs/dbraw/zinc/85/54/48/454855448.db2.gz NZKMUZCCZCDXTG-CQSZACIVSA-N 1 2 337.826 3.109 40 30 EGEBLO N#Cc1cccc(C[N@@H+]2CCc3c(COCC4CC4)cncc3C2)c1 ZINC000247664333 455636062 /nfs/dbraw/zinc/63/60/62/455636062.db2.gz VKNXOKRYWPDBDU-UHFFFAOYSA-N 1 2 333.435 3.438 40 30 EGEBLO N#Cc1cccc(C[N@H+]2CCc3c(COCC4CC4)cncc3C2)c1 ZINC000247664333 455636064 /nfs/dbraw/zinc/63/60/64/455636064.db2.gz VKNXOKRYWPDBDU-UHFFFAOYSA-N 1 2 333.435 3.438 40 30 EGEBLO N#Cc1ccc(C[C@@H](C#N)C(=O)Nc2cccc(-n3cc[nH+]c3)c2)cc1 ZINC000390833296 457446009 /nfs/dbraw/zinc/44/60/09/457446009.db2.gz FTTMMNIJYQJCGD-KRWDZBQOSA-N 1 2 341.374 3.065 40 30 EGEBLO Cc1ccc(C(=O)/N=C2/[NH+]=C3N=CC=CN3Cc3ccccc32)cc1 ZINC000102944561 454528132 /nfs/dbraw/zinc/52/81/32/454528132.db2.gz ORJFQENOBDPDIA-RELWKKBWSA-N 1 2 328.375 3.352 40 30 EGEBLO CC(C)(C#N)C(=O)N[C@H]1CCC[N@H+](Cc2ccc(F)cc2Cl)C1 ZINC000110981828 454855668 /nfs/dbraw/zinc/85/56/68/454855668.db2.gz NZKMUZCCZCDXTG-AWEZNQCLSA-N 1 2 337.826 3.109 40 30 EGEBLO CC(C)(C#N)C(=O)N[C@H]1CCC[N@@H+](Cc2ccc(F)cc2Cl)C1 ZINC000110981828 454855670 /nfs/dbraw/zinc/85/56/70/454855670.db2.gz NZKMUZCCZCDXTG-AWEZNQCLSA-N 1 2 337.826 3.109 40 30 EGEBLO Cc1ccc([C@@H]2C3=C(CCCC3=O)NN2c2nc(C)cc(C)[nH+]2)cc1 ZINC000008558900 453215605 /nfs/dbraw/zinc/21/56/05/453215605.db2.gz AUOLNJRSDFGWEE-LJQANCHMSA-N 1 2 334.423 3.475 40 30 EGEBLO C=CCN1C(=O)C[C@H](c2ccncc2)C12CCN(c1cccc[nH+]1)CC2 ZINC000096199999 454302821 /nfs/dbraw/zinc/30/28/21/454302821.db2.gz TVLGHZOXTUODSV-GOSISDBHSA-N 1 2 348.450 3.018 40 30 EGEBLO N#Cc1cccc(C(=O)N2CC[C@]3(C2)CCCN(c2cccc[nH+]2)C3)c1 ZINC000096216754 454306556 /nfs/dbraw/zinc/30/65/56/454306556.db2.gz GMVYEUOGPNMNSS-OAQYLSRUSA-N 1 2 346.434 3.086 40 30 EGEBLO CN(C)c1ccc(C=[NH+]Nc2nc(Cl)nn2[C@H]2CCCCO2)cc1 ZINC000095116185 218281526 /nfs/dbraw/zinc/28/15/26/218281526.db2.gz HSNXPKYRSZCILK-XWAFYUISSA-N 1 2 348.838 3.143 40 30 EGEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1ccc3c(c1)OCO3)C2 ZINC000096189360 454298980 /nfs/dbraw/zinc/29/89/80/454298980.db2.gz RMYABAAZKBWDSZ-UHFFFAOYSA-N 1 2 338.407 3.071 40 30 EGEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1ccc3c(c1)OCO3)C2 ZINC000096189360 454298985 /nfs/dbraw/zinc/29/89/85/454298985.db2.gz RMYABAAZKBWDSZ-UHFFFAOYSA-N 1 2 338.407 3.071 40 30 EGEBLO C=CCOc1cccc(NC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000056772140 519055631 /nfs/dbraw/zinc/05/56/31/519055631.db2.gz DYVVTHSRVTZBPX-UHFFFAOYSA-N 1 2 338.411 3.001 40 30 EGEBLO CCCCCCCCOC(=O)[C@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000033358469 520039166 /nfs/dbraw/zinc/03/91/66/520039166.db2.gz ZIEJDWACCIGWMP-CQSZACIVSA-N 1 2 338.404 3.074 40 30 biogenic EGEBLO C#CCOc1ccc(N(C)C(=O)c2cccc(-n3cc[nH+]c3)c2)cc1 ZINC000096409902 454328008 /nfs/dbraw/zinc/32/80/08/454328008.db2.gz PNYIECWMFAFLHM-UHFFFAOYSA-N 1 2 331.375 3.161 40 30 EGEBLO N#CCSc1ccccc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc[nH]1 ZINC000096443278 454350669 /nfs/dbraw/zinc/35/06/69/454350669.db2.gz DUDUDEXUFWQAOD-INIZCTEOSA-N 1 2 340.452 3.406 40 30 EGEBLO N#CCSc1ccccc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc[nH]1 ZINC000096443278 454350673 /nfs/dbraw/zinc/35/06/73/454350673.db2.gz DUDUDEXUFWQAOD-INIZCTEOSA-N 1 2 340.452 3.406 40 30 EGEBLO C=CCn1c(SCc2cc[nH+]c(N)c2)nnc1-c1cccs1 ZINC000195501568 455970795 /nfs/dbraw/zinc/97/07/95/455970795.db2.gz CWWFIVGMVAYPHZ-UHFFFAOYSA-N 1 2 329.454 3.462 40 30 EGEBLO Cc1ccc(S(=O)(=O)O[C@H]2C[N@H+](C)CC=C2c2ccccc2)cc1 ZINC000031960425 292185602 /nfs/dbraw/zinc/18/56/02/292185602.db2.gz KXDRDYQUBGMPQT-IBGZPJMESA-N 1 2 343.448 3.098 40 30 EGEBLO Cc1ccc(S(=O)(=O)O[C@H]2C[N@@H+](C)CC=C2c2ccccc2)cc1 ZINC000031960425 292185603 /nfs/dbraw/zinc/18/56/03/292185603.db2.gz KXDRDYQUBGMPQT-IBGZPJMESA-N 1 2 343.448 3.098 40 30 EGEBLO Nc1ccc2c(n1)NCCC2=[NH+]Nc1ccc(Br)cc1 ZINC000035977694 453925086 /nfs/dbraw/zinc/92/50/86/453925086.db2.gz ZMQKJKSULWHPTH-NDENLUEZSA-N 1 2 332.205 3.058 40 30 EGEBLO Nc1ccc2c([nH+]1)NCCC2=NNc1ccc(Br)cc1 ZINC000035977694 453925089 /nfs/dbraw/zinc/92/50/89/453925089.db2.gz ZMQKJKSULWHPTH-NDENLUEZSA-N 1 2 332.205 3.058 40 30 EGEBLO Cc1cc(N2CCOCC2)ccc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000409066973 257881090 /nfs/dbraw/zinc/88/10/90/257881090.db2.gz MZLNPQCGUJECHZ-CPNJWEJPSA-N 1 2 340.383 3.186 40 30 EGEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2cccs2)n1 ZINC000008558924 453215324 /nfs/dbraw/zinc/21/53/24/453215324.db2.gz JLWOITBOVVKAED-DYZYQPBXSA-N 1 2 340.452 3.474 40 30 EGEBLO N#Cc1cccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000032611450 453880015 /nfs/dbraw/zinc/88/00/15/453880015.db2.gz KSKJCAQUXVSENE-UHFFFAOYSA-N 1 2 339.826 3.170 40 30 EGEBLO Cc1cc(C(=O)N[C@@H]2CC[N@@H+](C)[C@H]2c2ccc(Cl)c(F)c2)cnn1 ZINC000329857053 456951567 /nfs/dbraw/zinc/95/15/67/456951567.db2.gz YUEJAMIHGZZWKY-CVEARBPZSA-N 1 2 348.809 3.328 40 30 EGEBLO Cc1cc(C(=O)N[C@@H]2CC[N@H+](C)[C@H]2c2ccc(Cl)c(F)c2)cnn1 ZINC000329857053 456951572 /nfs/dbraw/zinc/95/15/72/456951572.db2.gz YUEJAMIHGZZWKY-CVEARBPZSA-N 1 2 348.809 3.328 40 30 EGEBLO