smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CCC2(CC[NH+](Cc3ccc(C)s3)CC2)C1=O ZINC000096046816 193499389 /nfs/dbraw/zinc/49/93/89/193499389.db2.gz XKFZZUMTNRDBBV-UHFFFAOYSA-N 1 0 304.459 3.057 40 30 DGEBRO C=CCOc1ccc(C[NH2+]CCN(CC)CC)cc1OCC ZINC000022075905 182307770 /nfs/dbraw/zinc/30/77/70/182307770.db2.gz ONMYHDYBMNRTBU-UHFFFAOYSA-N 1 0 306.450 3.082 40 30 DGEBRO COc1ccccc1[C@@H]1CC(=O)C2=CN[C@@H]3CCCC[C@H]3[NH+]=C2C1 ZINC000250408725 257214152 /nfs/dbraw/zinc/21/41/52/257214152.db2.gz VNHDAOAMUWRFGL-IAOVAPTHSA-N 1 0 324.424 3.381 40 30 DGEBRO CC1=C(NC(=S)NC(=O)c2ccccc2)[NH2+]Cc2ccccc21 ZINC000000031959 273595321 /nfs/dbraw/zinc/59/53/21/273595321.db2.gz PUBJFPLMXBDARU-UHFFFAOYSA-N 1 0 323.421 3.194 40 30 DGEBRO C=CC[NH2+]Cc1cc(Br)c(OCC)c(OC)c1 ZINC000008253336 431388423 /nfs/dbraw/zinc/38/84/23/431388423.db2.gz LRWIBRILWHXFAT-UHFFFAOYSA-N 1 0 300.196 3.132 40 30 DGEBRO O=C(C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1 ZINC000013233783 431552841 /nfs/dbraw/zinc/55/28/41/431552841.db2.gz JVCVEIGCNOCUKJ-UHFFFAOYSA-O 1 0 314.368 3.400 40 30 DGEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000096048211 431935020 /nfs/dbraw/zinc/93/50/20/431935020.db2.gz MBNSOHNQAKKGER-RBUKOAKNSA-N 1 0 317.429 3.021 40 30 DGEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](Cc1scnc1C)C2 ZINC000096039699 431935100 /nfs/dbraw/zinc/93/51/00/431935100.db2.gz UTMGNIZNOGDLJL-DLBZAZTESA-N 1 0 322.474 3.025 40 30 DGEBRO O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000100964814 431983459 /nfs/dbraw/zinc/98/34/59/431983459.db2.gz HAQZVLLLONTIBB-OKZSJMTASA-N 1 0 319.836 3.091 40 30 DGEBRO CCOC(=O)c1cc[n+]([C@H](C)C(=O)c2cccc(Cl)c2)cc1 ZINC000011566416 521460523 /nfs/dbraw/zinc/46/05/23/521460523.db2.gz ROTMAULREYCWAO-GFCCVEGCSA-N 1 0 318.780 3.248 40 30 DGEBRO Cc1cc(NN=Cc2ccccn2)c2cc3c(cc2[nH+]1)OCO3 ZINC000005392931 181238943 /nfs/dbraw/zinc/23/89/43/181238943.db2.gz VSINJUDPTNWJLU-OCKHKDLRSA-N 1 0 306.325 3.113 40 30 DGEBRO Cc1ccc[n+](/C=C/C(=O)c2cccc(Br)c2)c1 ZINC000005547864 181256230 /nfs/dbraw/zinc/25/62/30/181256230.db2.gz QTCUDDIHCUMQAY-VQHVLOKHSA-N 1 0 303.179 3.399 40 30 DGEBRO COc1cc(C)c([C@H](C)[NH2+]Cc2ccc(C#N)o2)cc1OC ZINC000237302637 202224390 /nfs/dbraw/zinc/22/43/90/202224390.db2.gz XCBCOOZTXKBCMU-LBPRGKRZSA-N 1 0 300.358 3.328 40 30 DGEBRO COc1cccc(C(=O)C[n+]2cccc3cc(OC)ccc32)c1 ZINC000005918561 181295671 /nfs/dbraw/zinc/29/56/71/181295671.db2.gz CRLIHULHNCMLQZ-UHFFFAOYSA-N 1 0 308.357 3.027 40 30 DGEBRO CNC(=[NH2+])NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001871529 431242149 /nfs/dbraw/zinc/24/21/49/431242149.db2.gz COCDSDYGWIOZDI-UHFFFAOYSA-N 1 0 321.211 3.490 40 30 DGEBRO Cc1cc[n+](CC(=O)OCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000004714715 431302002 /nfs/dbraw/zinc/30/20/02/431302002.db2.gz PJVZWHIAVHKPOD-UHFFFAOYSA-N 1 0 300.422 3.042 40 30 DGEBRO C#CCN[C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000012113176 431491793 /nfs/dbraw/zinc/49/17/93/431491793.db2.gz OCLVGDHKPYKYSJ-NHCUHLMSSA-N 1 0 304.437 3.268 40 30 DGEBRO CN(C)CC[N@H+](C)CC(C)(C)C(=O)/C=C\c1ccc(Cl)cc1 ZINC000031961747 431768473 /nfs/dbraw/zinc/76/84/73/431768473.db2.gz KIFWJXZJCIYRCX-FLIBITNWSA-N 1 0 322.880 3.442 40 30 DGEBRO C=CCOC[C@@H]1C[C@H]2OCC[N@@H+](Cc3ccc(C)s3)[C@@H]2C1 ZINC000096082743 431938099 /nfs/dbraw/zinc/93/80/99/431938099.db2.gz MXUCCCRSUMCQJF-USXIJHARSA-N 1 0 307.459 3.239 40 30 DGEBRO C=CC[NH+](CC=C)Cc1cc(-c2ccc(F)cc2)cn2nnnc12 ZINC000072392337 191148018 /nfs/dbraw/zinc/14/80/18/191148018.db2.gz PEGBICCBMMFGDK-UHFFFAOYSA-N 1 0 323.375 3.104 40 30 DGEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000107730538 432039569 /nfs/dbraw/zinc/03/95/69/432039569.db2.gz MBNSOHNQAKKGER-MOPGFXCFSA-N 1 0 317.429 3.021 40 30 DGEBRO CC(C)NC(=[NH2+])NC(=[NH2+])Nc1cc2ccccc2c2ccccc12 ZINC000005834517 181287770 /nfs/dbraw/zinc/28/77/70/181287770.db2.gz NPRXDSFORVQYFB-UHFFFAOYSA-N 1 0 319.412 3.443 40 30 DGEBRO C[C@H](c1cccc(C#N)c1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000189343680 165158007 /nfs/dbraw/zinc/15/80/07/165158007.db2.gz BUNOAGSODVALKR-OAHLLOKOSA-N 1 0 307.397 3.147 40 30 DGEBRO Cc1cc[n+](CC(=O)c2ccc(Br)cc2)c(C)c1 ZINC000001668594 431235663 /nfs/dbraw/zinc/23/56/63/431235663.db2.gz LKEWGSMECFJYQZ-UHFFFAOYSA-N 1 0 305.195 3.236 40 30 DGEBRO COc1cc(C[N+](C)=O)ccc1OCc1ccccc1Cl ZINC000016739574 431611662 /nfs/dbraw/zinc/61/16/62/431611662.db2.gz AFJIXXDIDCGYRA-VCHYOVAHSA-N 1 0 305.761 3.487 40 30 DGEBRO C=CCN1C(=O)CCC[C@]12CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096050008 431935529 /nfs/dbraw/zinc/93/55/29/431935529.db2.gz YDOYCCZCBFHIBM-LJQANCHMSA-N 1 0 316.420 3.359 40 30 DGEBRO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(OC)cc2)O1 ZINC000096056390 431936138 /nfs/dbraw/zinc/93/61/38/431936138.db2.gz HDCBIOYQFFXWCH-GUDVDZBRSA-N 1 0 317.429 3.020 40 30 DGEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](Cc1ccc(C)o1)C2 ZINC000096056888 431936613 /nfs/dbraw/zinc/93/66/13/431936613.db2.gz XLTSYOUXUSIDMS-ZWKOTPCHSA-N 1 0 305.418 3.162 40 30 DGEBRO C[N@@H+]1CCc2nc(Cl)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000096511129 431954982 /nfs/dbraw/zinc/95/49/82/431954982.db2.gz FDFFYKPSROKJPD-UHFFFAOYSA-N 1 0 301.752 3.401 40 30 DGEBRO C=CC[NH+]1CCC(OC(=O)[C@](O)(/C=C\CC)C2CCCC2)CC1 ZINC000005954656 518859597 /nfs/dbraw/zinc/85/95/97/518859597.db2.gz XQKHEGYSDODBLT-RSSRPAAFSA-N 1 0 321.461 3.068 40 30 DGEBRO C=CC[NH+]1CCC(OC(=O)[C@@](O)(/C=C/CC)C2CCCC2)CC1 ZINC000001641774 518860255 /nfs/dbraw/zinc/86/02/55/518860255.db2.gz XQKHEGYSDODBLT-GIHFNCESSA-N 1 0 321.461 3.068 40 30 DGEBRO CCOC(=O)c1cc[n+](CC(=O)c2cccc3ccccc32)cc1 ZINC000036627578 521459978 /nfs/dbraw/zinc/45/99/78/521459978.db2.gz ZOINNEBCPNAYLQ-UHFFFAOYSA-N 1 0 320.368 3.187 40 30 DGEBRO CN(C)/C=[NH+]/N(C)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004277481 181091329 /nfs/dbraw/zinc/09/13/29/181091329.db2.gz GUGRDDCHMDDYFZ-OMCISZLKSA-N 1 0 324.690 3.208 40 30 DGEBRO CNC(=[NH2+])NN=C(C)c1ccc2c(c1)Cc1cc(Cl)ccc1-2 ZINC000017125810 182076539 /nfs/dbraw/zinc/07/65/39/182076539.db2.gz OJVBAHXCEISAJN-UFFVCSGVSA-N 1 0 312.804 3.169 40 30 DGEBRO Cc1ccc(C[N+](=O)c2ccc(N(C)C)cc2)c2nsnc21 ZINC000000296717 431159996 /nfs/dbraw/zinc/15/99/96/431159996.db2.gz IDCZJPWZYLBBCY-JMIUGGIZSA-N 1 0 312.398 3.327 40 30 DGEBRO CN(C)/C=[NH+]/c1c(CO)c(-c2ccccc2)nn1-c1ccccc1 ZINC000001564512 431228574 /nfs/dbraw/zinc/22/85/74/431228574.db2.gz LRAVNLMEPICHJE-XSFVSMFZSA-N 1 0 320.396 3.253 40 30 DGEBRO CC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)CC[NH+](C)C ZINC000001589115 431232894 /nfs/dbraw/zinc/23/28/94/431232894.db2.gz GYPHYBSVOFRSNG-UVTDQMKNSA-N 1 0 313.319 3.199 40 30 DGEBRO CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C#N ZINC000005439254 431307535 /nfs/dbraw/zinc/30/75/35/431307535.db2.gz PLIJAYXVZSWMJM-BJJXKVORSA-N 1 0 300.402 3.173 40 30 DGEBRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C#N ZINC000005439251 431307690 /nfs/dbraw/zinc/30/76/90/431307690.db2.gz PLIJAYXVZSWMJM-XPKDYRNWSA-N 1 0 300.402 3.173 40 30 DGEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096048206 431934874 /nfs/dbraw/zinc/93/48/74/431934874.db2.gz OVIFTAOZQXQKED-QZTJIDSGSA-N 1 0 305.393 3.152 40 30 DGEBRO O=C(C[n+]1ccccc1Br)c1ccc(Cl)cc1 ZINC000001665230 180885005 /nfs/dbraw/zinc/88/50/05/180885005.db2.gz GQBKWTQWIUKQIP-UHFFFAOYSA-N 1 0 311.586 3.273 40 30 DGEBRO C=CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000004973974 181182086 /nfs/dbraw/zinc/18/20/86/181182086.db2.gz WOIGUDSZTXBTFT-MDZRGWNJSA-N 1 0 324.485 3.023 40 30 DGEBRO C[N+](C)(CC#CCOc1ccccc1)CC#Cc1ccccc1 ZINC000005008232 181189756 /nfs/dbraw/zinc/18/97/56/181189756.db2.gz SBIQPPZMYDDHAI-UHFFFAOYSA-N 1 0 304.413 3.197 40 30 DGEBRO CC(/C=C/c1ccc(N(C)C)cc1)=N/NC(=S)NCC(C)C ZINC000017314201 182082632 /nfs/dbraw/zinc/08/26/32/182082632.db2.gz MTQDXMTUELVTJC-SUJSHMTESA-N 1 0 318.490 3.262 40 30 DGEBRO O=C(ON=C1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000000848929 431210700 /nfs/dbraw/zinc/21/07/00/431210700.db2.gz XXADWWFFOFHYJQ-UHFFFAOYSA-N 1 0 308.381 3.495 40 30 DGEBRO C=CC[N@H+]1CCCC12CCN(C(=O)Cc1cccc(F)c1)CC2 ZINC000096063186 431936798 /nfs/dbraw/zinc/93/67/98/431936798.db2.gz ZZZMFKUQJQUZLP-UHFFFAOYSA-N 1 0 316.420 3.011 40 30 DGEBRO C=CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1ccncc1)[C@H]2CC ZINC000096052460 431937008 /nfs/dbraw/zinc/93/70/08/431937008.db2.gz VMSJAPHIEBKXMP-HKUYNNGSSA-N 1 0 313.445 3.003 40 30 DGEBRO C=CC[N@H+]1[C@H](c2ccccc2)C[C@@]2(C)[C@@H]1CCCCc1nnnn12 ZINC000218905252 432659992 /nfs/dbraw/zinc/65/99/92/432659992.db2.gz VRIQMCSJBUQQMX-LNLFQRSKSA-N 1 0 323.444 3.116 40 30 DGEBRO COc1ccccc1[C@@H]1CC(=O)C2=CN[C@@H]3CCCC[C@@H]3[NH+]=C2C1 ZINC000227104517 432709881 /nfs/dbraw/zinc/70/98/81/432709881.db2.gz VNHDAOAMUWRFGL-XKQJLSEDSA-N 1 0 324.424 3.381 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1scnc1C)C2 ZINC000107711773 432036722 /nfs/dbraw/zinc/03/67/22/432036722.db2.gz UTMGNIZNOGDLJL-SJORKVTESA-N 1 0 322.474 3.025 40 30 DGEBRO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@@H]3C[C@@H]12 ZINC000009360583 276877465 /nfs/dbraw/zinc/87/74/65/276877465.db2.gz VMSHHLDIVCLEKR-KMOPNRPKSA-N 1 0 303.446 3.396 40 30 DGEBRO Cc1ccc(/C=C\C(=O)C(C)(C)C[N@@H+](C)CCN(C)C)cc1 ZINC000031961750 431768770 /nfs/dbraw/zinc/76/87/70/431768770.db2.gz QRGLURZOULPHCC-QXMHVHEDSA-N 1 0 302.462 3.097 40 30 DGEBRO C=CCc1ccccc1OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000037530337 431847304 /nfs/dbraw/zinc/84/73/04/431847304.db2.gz SGJBLJQBDGOGHY-NUJGCVRESA-N 1 0 303.446 3.133 40 30 DGEBRO C=CCN1C(=O)CCC[C@]12CCC[N@H+](Cc1ccsc1)C2 ZINC000096050000 431935725 /nfs/dbraw/zinc/93/57/25/431935725.db2.gz INJUQSJFUYMKOH-QGZVFWFLSA-N 1 0 304.459 3.281 40 30 DGEBRO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(C)s2)O1 ZINC000096056388 431937222 /nfs/dbraw/zinc/93/72/22/431937222.db2.gz DPHQBOKDTYJFOC-DJIMGWMZSA-N 1 0 307.459 3.381 40 30 DGEBRO CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=[NH+][C@H]2CCCC[C@@H]2N1 ZINC000227104569 432709957 /nfs/dbraw/zinc/70/99/57/432709957.db2.gz YKZNHYZHWXQTTH-KBMXLJTQSA-N 1 0 324.424 3.468 40 30 DGEBRO COc1ccc([C@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4[NH+]=C3C2)cc1 ZINC000005342767 295247195 /nfs/dbraw/zinc/24/71/95/295247195.db2.gz QYPRBYLRUZASNE-JLSDUUJJSA-N 1 0 324.424 3.381 40 30 DGEBRO C=CCc1ccccc1OC[C@@H](O)C[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000003865295 519147352 /nfs/dbraw/zinc/14/73/52/519147352.db2.gz WKGNRPVVXGGWCM-BQFCYCMXSA-N 1 0 303.446 3.418 40 30 DGEBRO C=CCOc1ccc(NC(=S)NCCC[NH+]2CCCC2)cc1 ZINC000225434672 201708261 /nfs/dbraw/zinc/70/82/61/201708261.db2.gz FCWDLEQZQYQMBV-UHFFFAOYSA-N 1 0 319.474 3.024 40 30 DGEBRO CC(=O)/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)CC[NH+](C)C ZINC000001579760 431229189 /nfs/dbraw/zinc/22/91/89/431229189.db2.gz LMQZRKZYACHPOV-WQLSENKSSA-N 1 0 314.212 3.487 40 30 DGEBRO C=CCOc1c(Cl)cc(C[NH2+]CCCOCC)cc1OC ZINC000008253141 431386687 /nfs/dbraw/zinc/38/66/87/431386687.db2.gz UEIQIUYVLXTOPG-UHFFFAOYSA-N 1 0 313.825 3.430 40 30 DGEBRO CC[NH+](CC)CCO/N=C(\c1ccc(F)cc1)c1cccnc1 ZINC000002756622 520692808 /nfs/dbraw/zinc/69/28/08/520692808.db2.gz HNVWYGAMWQJSTK-DYTRJAOYSA-N 1 0 315.392 3.332 40 30 DGEBRO Cc1ccc2oc(C[N+](=O)c3ccc(N(C)C)cc3)cc(=O)c2c1 ZINC000005394500 181239033 /nfs/dbraw/zinc/23/90/33/181239033.db2.gz AYRFUXPKTFPXCA-MTJSOVHGSA-N 1 0 322.364 3.428 40 30 DGEBRO Cc1ccc(/C=C/C(=O)C(C)(C)C[N@@H+](C)CCN(C)C)cc1 ZINC000019364933 182118813 /nfs/dbraw/zinc/11/88/13/182118813.db2.gz QRGLURZOULPHCC-VAWYXSNFSA-N 1 0 302.462 3.097 40 30 DGEBRO [NH2+]=C(N=CC=Cc1ccccc1)Nc1nc2ccccc2c(=O)[nH]1 ZINC000018120064 425786761 /nfs/dbraw/zinc/78/67/61/425786761.db2.gz SIGSKMFMRNKBEX-XCHVBMRISA-N 1 0 317.352 3.466 40 30 DGEBRO C[NH+](C)CC#CCOCCOC(c1ccccc1)c1ccccc1 ZINC000004141082 431296406 /nfs/dbraw/zinc/29/64/06/431296406.db2.gz ROWIVBBIUBAYSF-UHFFFAOYSA-N 1 0 323.436 3.374 40 30 DGEBRO C=CCN1C(=O)CCC[C@@]12CCC[N@H+](Cc1ccsc1)C2 ZINC000096049999 431935094 /nfs/dbraw/zinc/93/50/94/431935094.db2.gz INJUQSJFUYMKOH-KRWDZBQOSA-N 1 0 304.459 3.281 40 30 DGEBRO C=CCN1C(=O)CCC[C@]12CCC[N@H+](Cc1cccs1)C2 ZINC000096049996 431935444 /nfs/dbraw/zinc/93/54/44/431935444.db2.gz YHSAMDDHIOPAGC-QGZVFWFLSA-N 1 0 304.459 3.281 40 30 DGEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@H+](Cc1cccs1)C2 ZINC000096056882 431936320 /nfs/dbraw/zinc/93/63/20/431936320.db2.gz ITEMVUHEZLHWGI-DLBZAZTESA-N 1 0 307.459 3.322 40 30 DGEBRO C=CCNC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171365 431936998 /nfs/dbraw/zinc/93/69/98/431936998.db2.gz LKTRERPULPOFRY-IRXDYDNUSA-N 1 0 311.429 3.072 40 30 biogenic,in-vitro DGEBRO C=CC[N@H+]1CCC[C@]12CCCN(C(=O)Nc1ccccc1F)C2 ZINC000096214781 431942264 /nfs/dbraw/zinc/94/22/64/431942264.db2.gz HQIGEOIEKMYYES-SFHVURJKSA-N 1 0 317.408 3.474 40 30 DGEBRO CCCCCCCCCC[NH2+]CC(=O)N(CCC#N)CCC#N ZINC000100934070 431983019 /nfs/dbraw/zinc/98/30/19/431983019.db2.gz IFECWBOVYJZSFZ-UHFFFAOYSA-N 1 0 320.481 3.373 40 30 DGEBRO N#Cc1ccc(Br)cc1NCCC1CC[NH2+]CC1 ZINC000039956471 183024291 /nfs/dbraw/zinc/02/42/91/183024291.db2.gz NTNMYNCPXBNXJA-UHFFFAOYSA-N 1 0 308.223 3.122 40 30 DGEBRO O=C(Nc1nnc(CC[NH+]2CCCCC2)s1)c1cccs1 ZINC000028630468 400292079 /nfs/dbraw/zinc/29/20/79/400292079.db2.gz QGBYVDVEFZJVES-UHFFFAOYSA-N 1 0 322.459 3.264 40 30 DGEBRO CC(=O)/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)CC[NH+](C)C ZINC000005461097 431310573 /nfs/dbraw/zinc/31/05/73/431310573.db2.gz LMQZRKZYACHPOV-XYOKQWHBSA-N 1 0 314.212 3.487 40 30 DGEBRO C=CCc1ccccc1OC[C@@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000037530335 431847542 /nfs/dbraw/zinc/84/75/42/431847542.db2.gz SGJBLJQBDGOGHY-BQFCYCMXSA-N 1 0 303.446 3.133 40 30 DGEBRO N#Cc1ccc2[nH]c([C@H]3CC[N@H+](Cc4ccccc4)C3)nc2c1 ZINC000035446828 431830906 /nfs/dbraw/zinc/83/09/06/431830906.db2.gz CXYLAPCPVJXQRC-INIZCTEOSA-N 1 0 302.381 3.424 40 30 biogenic,in-vitro DGEBRO C=CCN1C(=O)CCC[C@@]12CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096050007 431934928 /nfs/dbraw/zinc/93/49/28/431934928.db2.gz YDOYCCZCBFHIBM-IBGZPJMESA-N 1 0 316.420 3.359 40 30 DGEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000096048210 431935583 /nfs/dbraw/zinc/93/55/83/431935583.db2.gz MBNSOHNQAKKGER-OALUTQOASA-N 1 0 317.429 3.021 40 30 DGEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](Cc1cccs1)C2 ZINC000096056880 431936725 /nfs/dbraw/zinc/93/67/25/431936725.db2.gz ITEMVUHEZLHWGI-IAGOWNOFSA-N 1 0 307.459 3.322 40 30 DGEBRO COCCCCC(=NOCC[NH3+])c1ccc(C(F)(F)F)cc1 ZINC000252678020 432385801 /nfs/dbraw/zinc/38/58/01/432385801.db2.gz CJOFXWAVKWHTFT-UHFFFAOYSA-N 1 0 318.339 3.202 40 30 fda DGEBRO C[N@@H+]1CC[C@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@@H]2C1 ZINC000013407365 283143723 /nfs/dbraw/zinc/14/37/23/283143723.db2.gz FSJFZMHXOCVSDB-SJLPKXTDSA-N 1 0 324.468 3.466 40 30 DGEBRO COC(=O)[C@@H]1CCC(NC2c3ccccc3-c3ccccc32)=[NH+]1 ZINC000006384848 181336228 /nfs/dbraw/zinc/33/62/28/181336228.db2.gz LRDRAJLWJFKTLX-INIZCTEOSA-N 1 0 306.365 3.080 40 30 DGEBRO CCCC#CCN1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000019875115 431623906 /nfs/dbraw/zinc/62/39/06/431623906.db2.gz NKRZKHUJLKKVKC-UHFFFAOYSA-N 1 0 300.490 3.376 40 30 DGEBRO O/N=C1/[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)[C@@H]2CC[C@H]1C2 ZINC000035191319 431825929 /nfs/dbraw/zinc/82/59/29/431825929.db2.gz RRUBQFBWZLIJHL-KLKZIWFGSA-N 1 0 319.836 3.091 40 30 DGEBRO C=CCOCc1cncc2c1CCN(Cc1ccsc1)C2 ZINC000096189356 431941342 /nfs/dbraw/zinc/94/13/42/431941342.db2.gz PRWMGBIMFVAKGC-UHFFFAOYSA-N 1 0 300.427 3.404 40 30 DGEBRO N#Cc1ccc(C(F)(F)F)nc1NCc1ccc2c(c1)C[NH2+]C2 ZINC000261629808 432436558 /nfs/dbraw/zinc/43/65/58/432436558.db2.gz CVPBTHQTWPYIPH-UHFFFAOYSA-N 1 0 318.302 3.187 40 30 DGEBRO O=C1C[C@H](c2ccccc2O)CC2=[NH+][C@H]3CCCC[C@@H]3NC=C12 ZINC000017032133 304650874 /nfs/dbraw/zinc/65/08/74/304650874.db2.gz HHRJZVIAWCVHMT-KCXAZCMYSA-N 1 0 310.397 3.078 40 30 DGEBRO CCCCCCCCCC[N@H+](C)CCOCCOCCO ZINC000100069998 332207116 /nfs/dbraw/zinc/20/71/16/332207116.db2.gz VGEGUGLUHVANHO-UHFFFAOYSA-N 1 0 303.487 3.084 40 30 DGEBRO C[C@@H]1CCC[C@H](C)[N@H+]1CCOc1cc([N+](=O)[O-])ccc1C#N ZINC000001661272 431233529 /nfs/dbraw/zinc/23/35/29/431233529.db2.gz ABMTYDQDGFSNKM-BETUJISGSA-N 1 0 303.362 3.108 40 30 DGEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@H+](Cc1ccsc1)C2 ZINC000096056886 431936688 /nfs/dbraw/zinc/93/66/88/431936688.db2.gz FUPRJKLIKGQBKZ-DLBZAZTESA-N 1 0 307.459 3.322 40 30 DGEBRO Cn1c2ccccc2nc1[C@H]1CC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000049171160 431937450 /nfs/dbraw/zinc/93/74/50/431937450.db2.gz KHFZOJXDLQQHIJ-KRWDZBQOSA-N 1 0 316.408 3.434 40 30 biogenic,in-vitro DGEBRO O=C1C[N+](=O)C(c2ccccc2Cl)c2cc(Cl)ccc2N1 ZINC000002339355 304652114 /nfs/dbraw/zinc/65/21/14/304652114.db2.gz OJDGPERBKOETAX-UHFFFAOYSA-N 1 0 321.163 3.293 40 30 in-vitro DGEBRO NC(=[NH2+])/N=C(\C=C/c1ccccc1)C[C@H]1OC(=O)c2ccccc21 ZINC000104295208 432016341 /nfs/dbraw/zinc/01/63/41/432016341.db2.gz CWMNXFLZLZLNMY-SBUHEBQCSA-N 1 0 319.364 3.336 40 30 DGEBRO CC(C)(C)OC(=O)N1CCC([NH2+]Cc2cccc(C#N)c2)CC1 ZINC000067801096 432041530 /nfs/dbraw/zinc/04/15/30/432041530.db2.gz LBQSJYVOAKLKQC-UHFFFAOYSA-N 1 0 315.417 3.047 40 30 DGEBRO O=C(C[n+]1ccccc1C=NNc1ccccc1)c1ccccc1 ZINC000005119146 181205566 /nfs/dbraw/zinc/20/55/66/181205566.db2.gz ICLIAWWRBUXSLW-UHFFFAOYSA-O 1 0 316.384 3.303 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](Cc1cccs1)C2 ZINC000096056879 193508361 /nfs/dbraw/zinc/50/83/61/193508361.db2.gz ITEMVUHEZLHWGI-SJORKVTESA-N 1 0 307.459 3.322 40 30 DGEBRO C[N@@H+]1CCc2nc(Cl)c(C#N)c(-c3ccccc3F)c2C1 ZINC000096511132 277188215 /nfs/dbraw/zinc/18/82/15/277188215.db2.gz NQJGHEKHZHAEFI-UHFFFAOYSA-N 1 0 301.752 3.401 40 30 DGEBRO O=C(C[n+]1ccccc1CO)c1ccc(-c2ccccc2)cc1 ZINC000001559955 431229970 /nfs/dbraw/zinc/22/99/70/431229970.db2.gz DWCCFKRZQCDABW-UHFFFAOYSA-N 1 0 304.369 3.016 40 30 DGEBRO C#CCN[C@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000012113177 431490876 /nfs/dbraw/zinc/49/08/76/431490876.db2.gz OCLVGDHKPYKYSJ-RTWAWAEBSA-N 1 0 304.437 3.268 40 30 DGEBRO NC(Nc1ccc(Cl)cc1)=[NH+]N1CCCc2ccccc21 ZINC000031636773 431762232 /nfs/dbraw/zinc/76/22/32/431762232.db2.gz WOAPVWCBVXIOPU-UHFFFAOYSA-N 1 0 300.793 3.244 40 30 DGEBRO COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)F)cc1 ZINC000044699423 431877229 /nfs/dbraw/zinc/87/72/29/431877229.db2.gz IREIMYRIFHIJAG-XMHGGMMESA-N 1 0 300.349 3.120 40 30 in-vitro DGEBRO C=CCN1C(=O)CCC12CC[NH+](Cc1ccc(C)s1)CC2 ZINC000096228086 431942331 /nfs/dbraw/zinc/94/23/31/431942331.db2.gz MNIGGYMFJWADDS-UHFFFAOYSA-N 1 0 304.459 3.200 40 30 DGEBRO C=CCO[C@@H]1CC2(CC[NH+](CCOC)CC2)c2cc(F)ccc21 ZINC000096241681 431942348 /nfs/dbraw/zinc/94/23/48/431942348.db2.gz UYRVKIDIBJUSRJ-GOSISDBHSA-N 1 0 319.420 3.453 40 30 DGEBRO CCn1c(C)[n+](CCOc2ccccc2)c2cc(C#N)ccc21 ZINC000004904770 181170942 /nfs/dbraw/zinc/17/09/42/181170942.db2.gz NPTQVAHENKUNLX-UHFFFAOYSA-N 1 0 306.389 3.208 40 30 DGEBRO O=[N+]([O-])c1ccc(/C=N/C[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000017610800 182084688 /nfs/dbraw/zinc/08/46/88/182084688.db2.gz VCXCNOFLXXFITD-YQMBXKBSSA-N 1 0 301.390 3.278 40 30 DGEBRO CCOC(=O)c1cc[n+]([C@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000036627577 182831280 /nfs/dbraw/zinc/83/12/80/182831280.db2.gz URYQJUABHPOZCO-GFCCVEGCSA-N 1 0 318.780 3.248 40 30 DGEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](Cc1scnc1C)C2 ZINC000096039698 431934833 /nfs/dbraw/zinc/93/48/33/431934833.db2.gz UTMGNIZNOGDLJL-IAGOWNOFSA-N 1 0 322.474 3.025 40 30 DGEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccc(C)s1)C2 ZINC000096048204 431936005 /nfs/dbraw/zinc/93/60/05/431936005.db2.gz LRVZGSURESJMEM-RDJZCZTQSA-N 1 0 307.459 3.383 40 30 DGEBRO CCCCCCCCCC[N+](C)(C)CC(=O)N1CCOCC1 ZINC000100931343 431983258 /nfs/dbraw/zinc/98/32/58/431983258.db2.gz SLPUBSQBUCPOER-UHFFFAOYSA-N 1 0 313.506 3.062 40 30 DGEBRO C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2Cc1ccc(C)s1 ZINC000248121306 432269095 /nfs/dbraw/zinc/26/90/95/432269095.db2.gz VLFOQSZKAHBOAN-UAGQMJEPSA-N 1 0 307.459 3.239 40 30 DGEBRO C#CCN[C@@H]1CC[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000248001956 432261513 /nfs/dbraw/zinc/26/15/13/432261513.db2.gz OCLVGDHKPYKYSJ-LEWJYISDSA-N 1 0 304.437 3.268 40 30 DGEBRO C[N@@H+]1CC[C@@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@H]2C1 ZINC000004273420 290147365 /nfs/dbraw/zinc/14/73/65/290147365.db2.gz FSJFZMHXOCVSDB-WMZOPIPTSA-N 1 0 324.468 3.466 40 30 DGEBRO C=CCc1ccccc1OC[C@@H](O)C[NH+]1[C@H](C)CCC[C@H]1C ZINC000003865296 181051057 /nfs/dbraw/zinc/05/10/57/181051057.db2.gz WKGNRPVVXGGWCM-NUJGCVRESA-N 1 0 303.446 3.418 40 30 DGEBRO COc1cc(C)c([C@@H](C)[NH2+]Cc2ccc(C#N)o2)cc1OC ZINC000237298874 202221290 /nfs/dbraw/zinc/22/12/90/202221290.db2.gz XCBCOOZTXKBCMU-GFCCVEGCSA-N 1 0 300.358 3.328 40 30 DGEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@@H]3C[C@@H]12 ZINC000009360586 181616625 /nfs/dbraw/zinc/61/66/25/181616625.db2.gz VMSHHLDIVCLEKR-HTBDUDNFSA-N 1 0 303.446 3.396 40 30 DGEBRO O/N=C1\CCC=CCC[C@@H]1N1CC[NH+](Cc2ccccc2)CC1 ZINC000022871591 182338756 /nfs/dbraw/zinc/33/87/56/182338756.db2.gz DYVQGZRGSKMNHV-DLAVLIAZSA-N 1 0 313.445 3.133 40 30 DGEBRO Cc1ccc(-c2nn(-c3cc[nH+]cc3)c(N)c2C#N)c(Cl)c1 ZINC000039955168 183024231 /nfs/dbraw/zinc/02/42/31/183024231.db2.gz UZRFBPALJIOFGE-UHFFFAOYSA-N 1 0 309.760 3.350 40 30 DGEBRO O=C1C[C@H](c2ccccc2O)CC2=[NH+][C@@H]3CCCC[C@H]3NC=C12 ZINC000250187585 257214099 /nfs/dbraw/zinc/21/40/99/257214099.db2.gz HHRJZVIAWCVHMT-DAXOMENPSA-N 1 0 310.397 3.078 40 30 DGEBRO C=CC[NH+]1CCC(OC(=O)[C@@](O)(/C=C\CC)C2CCCC2)CC1 ZINC000005954653 431316259 /nfs/dbraw/zinc/31/62/59/431316259.db2.gz XQKHEGYSDODBLT-ZCTDBXRUSA-N 1 0 321.461 3.068 40 30 DGEBRO COc1ccccc1[C@@H]1CC(=O)C2=CN[C@H]3CCCC[C@@H]3[NH+]=C2C1 ZINC000017066461 431615659 /nfs/dbraw/zinc/61/56/59/431615659.db2.gz VNHDAOAMUWRFGL-JQFCIGGWSA-N 1 0 324.424 3.381 40 30 DGEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccc(C)s1)C2 ZINC000096048205 431935884 /nfs/dbraw/zinc/93/58/84/431935884.db2.gz LRVZGSURESJMEM-DOTOQJQBSA-N 1 0 307.459 3.383 40 30 DGEBRO C=CCN1C(=O)CCC[C@@]12CCC[N@H+](Cc1cccs1)C2 ZINC000096049995 431935929 /nfs/dbraw/zinc/93/59/29/431935929.db2.gz YHSAMDDHIOPAGC-KRWDZBQOSA-N 1 0 304.459 3.281 40 30 DGEBRO NC(=[NH2+])/N=C(\C=C\c1ccccc1)C[C@H]1OC(=O)c2ccccc21 ZINC000104295213 432016207 /nfs/dbraw/zinc/01/62/07/432016207.db2.gz CWMNXFLZLZLNMY-BDPSEWNKSA-N 1 0 319.364 3.336 40 30 DGEBRO O=[N+]([O-])c1ccc(/C=N/C[C@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000033296154 400382446 /nfs/dbraw/zinc/38/24/46/400382446.db2.gz VCXCNOFLXXFITD-LUHQZAGKSA-N 1 0 301.390 3.278 40 30 DGEBRO C=CCOc1c(Cl)cc(C[NH2+]C[C@H]2CCCO2)cc1OC ZINC000008470148 431398580 /nfs/dbraw/zinc/39/85/80/431398580.db2.gz KKQDYTPHQRRQEQ-CYBMUJFWSA-N 1 0 311.809 3.182 40 30 DGEBRO C=CCn1cc(C[N@@H+](CCO)Cc2ccccn2)c2ccccc21 ZINC000013991068 431574036 /nfs/dbraw/zinc/57/40/36/431574036.db2.gz LXCUVLQXJZUSEI-UHFFFAOYSA-N 1 0 321.424 3.217 40 30 DGEBRO CCOC(=O)c1cc[n+]([C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000036627576 431839544 /nfs/dbraw/zinc/83/95/44/431839544.db2.gz URYQJUABHPOZCO-LBPRGKRZSA-N 1 0 318.780 3.248 40 30 DGEBRO C=CCOC[C@@H]1CCC[C@@]12C[N@H+](Cc1cccs1)CCO2 ZINC000096051881 431935567 /nfs/dbraw/zinc/93/55/67/431935567.db2.gz TYXZRGUGDOPQCL-DOTOQJQBSA-N 1 0 307.459 3.322 40 30 DGEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096048209 431935689 /nfs/dbraw/zinc/93/56/89/431935689.db2.gz OVIFTAOZQXQKED-ROUUACIJSA-N 1 0 305.393 3.152 40 30 DGEBRO C=CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1cccnc1)[C@H]2CC ZINC000096052459 431936230 /nfs/dbraw/zinc/93/62/30/431936230.db2.gz XYGGBHGIXMHLTQ-HKUYNNGSSA-N 1 0 313.445 3.003 40 30 DGEBRO N#Cc1cccc(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3)C2)c1 ZINC000050027021 431945899 /nfs/dbraw/zinc/94/58/99/431945899.db2.gz XFEVGKGAHCFCKX-SFHVURJKSA-N 1 0 319.408 3.409 40 30 DGEBRO C[NH+](C)CCC(=NNc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000255188065 432408879 /nfs/dbraw/zinc/40/88/79/432408879.db2.gz IMXXVUKCOGGRIU-HTXNQAPBSA-N 1 0 312.373 3.363 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](Cc1ccc(C)o1)C2 ZINC000107751852 432039903 /nfs/dbraw/zinc/03/99/03/432039903.db2.gz XLTSYOUXUSIDMS-ROUUACIJSA-N 1 0 305.418 3.162 40 30 DGEBRO CC(=O)/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)CC[NH+](C)C ZINC000005618469 181264414 /nfs/dbraw/zinc/26/44/14/181264414.db2.gz GYPHYBSVOFRSNG-GXDHUFHOSA-N 1 0 313.319 3.199 40 30 DGEBRO CN(C)/C=[NH+]\c1c(CO)c(-c2ccccc2)nn1-c1ccccc1 ZINC000016977438 182067274 /nfs/dbraw/zinc/06/72/74/182067274.db2.gz LRAVNLMEPICHJE-ZHZULCJRSA-N 1 0 320.396 3.253 40 30 DGEBRO O=C1C[C@H](c2ccccc2O)CC2=[NH+][C@@H]3CCCC[C@@H]3NC=C12 ZINC000059349340 284846868 /nfs/dbraw/zinc/84/68/68/284846868.db2.gz HHRJZVIAWCVHMT-UHOFOFEASA-N 1 0 310.397 3.078 40 30 DGEBRO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1 ZINC000008300007 431389671 /nfs/dbraw/zinc/38/96/71/431389671.db2.gz HJODFJQELZXESQ-ZAAXVRCTSA-N 1 0 320.436 3.466 40 30 biogenic,in-vitro DGEBRO Cc1ccc2nc(NC(=[NH2+])NCc3ccccc3)nc(C)c2c1 ZINC000027155070 431683616 /nfs/dbraw/zinc/68/36/16/431683616.db2.gz HICLXTRLWMCZGW-UHFFFAOYSA-N 1 0 305.385 3.173 40 30 DGEBRO C=CCOC[C@H]1C[C@H]2OCC[N@@H+](Cc3ccc(C)s3)[C@@H]2C1 ZINC000096082744 431938325 /nfs/dbraw/zinc/93/83/25/431938325.db2.gz MXUCCCRSUMCQJF-DJIMGWMZSA-N 1 0 307.459 3.239 40 30 DGEBRO C=CC[N@H+]1CCCC12CCN(C(=O)c1ccc(F)cc1)CC2 ZINC000096159380 431940690 /nfs/dbraw/zinc/94/06/90/431940690.db2.gz YYOOUKMSMKTWRF-UHFFFAOYSA-N 1 0 302.393 3.082 40 30 DGEBRO C=C(Cl)CN1c2ccc(SCCC[NH3+])cc2CCC1=O ZINC000218804905 340498699 /nfs/dbraw/zinc/49/86/99/340498699.db2.gz PKYMSPWLWYBSRA-UHFFFAOYSA-N 1 0 310.850 3.159 40 30 DGEBRO CC[NH+]1CCN(c2ccc3nc(N=NC(C)C)sc3c2)CC1 ZINC000057332249 425896510 /nfs/dbraw/zinc/89/65/10/425896510.db2.gz QZYMLZUEJSTTDB-UHFFFAOYSA-N 1 0 317.462 3.246 40 30 DGEBRO COc1ccc([C@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4[NH+]=C3C2)cc1 ZINC000005342764 431309429 /nfs/dbraw/zinc/30/94/29/431309429.db2.gz QYPRBYLRUZASNE-FHLIZLRMSA-N 1 0 324.424 3.381 40 30 DGEBRO CCCCCCCNC(=O)C[C@@H](CO)[NH2+]CCCCCCC ZINC000098001327 431976005 /nfs/dbraw/zinc/97/60/05/431976005.db2.gz LAVNZBISHXWRMG-KRWDZBQOSA-N 1 0 314.514 3.384 40 30 DGEBRO C=C[C@H](C[NH2+]CCCCC)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001672661 519300966 /nfs/dbraw/zinc/30/09/66/519300966.db2.gz OMQTVGQFINCLDA-OAHLLOKOSA-N 1 0 306.362 3.086 40 30 DGEBRO CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(N)=S)cc21 ZINC000208466525 546258854 /nfs/dbraw/zinc/25/88/54/546258854.db2.gz DSMQPVDMXAAMTN-QGMBQPNBSA-N 1 0 322.865 3.139 40 30 DGEBRO C[C@@H]1CCC[C@@H](C)[NH+]1CCOc1cc([N+](=O)[O-])ccc1C#N ZINC000001661273 180884953 /nfs/dbraw/zinc/88/49/53/180884953.db2.gz ABMTYDQDGFSNKM-CHWSQXEVSA-N 1 0 303.362 3.108 40 30 DGEBRO O=C1C[C@H](c2ccccc2O)CC2=[NH+][C@H]3CCCC[C@H]3NC=C12 ZINC000250187587 257213954 /nfs/dbraw/zinc/21/39/54/257213954.db2.gz HHRJZVIAWCVHMT-WQVCFCJDSA-N 1 0 310.397 3.078 40 30 DGEBRO O=C1C[C@H](c2cccs2)CC2=[NH+][C@@H]3CCCC[C@H]3NC=C12 ZINC000250081234 257214285 /nfs/dbraw/zinc/21/42/85/257214285.db2.gz IWJDCNMNLSHXAS-MRVWCRGKSA-N 1 0 300.427 3.434 40 30 DGEBRO CC(=O)/C(=C/c1c(Cl)cccc1Cl)C(=O)CC[NH+](C)C ZINC000001589113 431232246 /nfs/dbraw/zinc/23/22/46/431232246.db2.gz DNOIVQPFOASITQ-LUAWRHEFSA-N 1 0 314.212 3.487 40 30 DGEBRO O/N=C1\[C@H]([NH+]2CCN(c3ccc(Cl)cc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100964811 279717681 /nfs/dbraw/zinc/71/76/81/279717681.db2.gz HAQZVLLLONTIBB-QYGSMAHLSA-N 1 0 319.836 3.091 40 30 DGEBRO C=CCN1C(=O)CCC[C@@]12CCC[N@@H+](Cc1ccc(C)o1)C2 ZINC000096050004 431934923 /nfs/dbraw/zinc/93/49/23/431934923.db2.gz QHJXKBOTCFSNHB-SFHVURJKSA-N 1 0 302.418 3.121 40 30 DGEBRO Cc1ccc[n+](C(C=C(C#N)C#N)C(=O)c2ccc(Cl)cc2)c1 ZINC000100556024 431982268 /nfs/dbraw/zinc/98/22/68/431982268.db2.gz BLNUXGSPMZOOGK-MFOYZWKCSA-N 1 0 321.767 3.281 40 30 DGEBRO Cc1cccc[n+]1CC(=O)OCCC12CC3CC(CC(C3)C1)C2 ZINC000004853669 281326696 /nfs/dbraw/zinc/32/66/96/281326696.db2.gz VXHLCHWPLNRGEX-UHFFFAOYSA-N 1 0 314.449 3.432 40 30 DGEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(C(F)(F)F)cc1 ZINC000020503777 545656666 /nfs/dbraw/zinc/65/66/66/545656666.db2.gz QFFIVUOEHVSEFL-YQQAZPJKSA-N 1 0 322.374 3.139 40 30 biogenic,in-vitro DGEBRO C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1ccc(C)s1 ZINC000107747214 432039473 /nfs/dbraw/zinc/03/94/73/432039473.db2.gz VLFOQSZKAHBOAN-BHYGNILZSA-N 1 0 307.459 3.239 40 30 DGEBRO Cc1ccc2ccccc2[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001578151 431228504 /nfs/dbraw/zinc/22/85/04/431228504.db2.gz WFPLKEAXTLMJCN-UHFFFAOYSA-N 1 0 307.329 3.227 40 30 DGEBRO NC(=[NH2+])NN=C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000001716547 431235747 /nfs/dbraw/zinc/23/57/47/431235747.db2.gz FBGUSGCVXYLMEC-XKZIYDEJSA-N 1 0 324.281 3.080 40 30 DGEBRO C=CC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2 ZINC000035289798 431828532 /nfs/dbraw/zinc/82/85/32/431828532.db2.gz YQDIISZSEKGREV-ALOPSCKCSA-N 1 0 305.466 3.190 40 30 DGEBRO CCCCCCCC[NH2+]Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000102562023 431994354 /nfs/dbraw/zinc/99/43/54/431994354.db2.gz MGHGLDVXRAMLLI-UHFFFAOYSA-N 1 0 322.449 3.009 40 30 DGEBRO C=CC[NH+]1CCC(OC(=O)[C@](O)(/C=C/CC)C2CCCC2)CC1 ZINC000001641776 518860487 /nfs/dbraw/zinc/86/04/87/518860487.db2.gz XQKHEGYSDODBLT-LTMNZSFGSA-N 1 0 321.461 3.068 40 30 DGEBRO C[NH+](C)CCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000016953421 524046898 /nfs/dbraw/zinc/04/68/98/524046898.db2.gz WZLVHZWRVPYSGP-ZPHPHTNESA-N 1 0 312.373 3.363 40 30 DGEBRO CCCCCCCCCCOC(=O)NCCSC(N)=[NH2+] ZINC000104364905 528125819 /nfs/dbraw/zinc/12/58/19/528125819.db2.gz PCFLTVSKUSGNGJ-UHFFFAOYSA-N 1 0 303.472 3.480 40 30 DGEBRO [NH3+]CC#Cc1ccc(Cl)cc1C(=O)c1c(F)cccc1F ZINC000214470578 1201197584 /nfs/dbraw/zinc/19/75/84/1201197584.db2.gz KTUUFFCBTVISJM-UHFFFAOYSA-N 1 0 305.711 3.159 40 30 DGEBRO C[N@@H+]1CC[C@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@H]2C1 ZINC000004273419 181090885 /nfs/dbraw/zinc/09/08/85/181090885.db2.gz FSJFZMHXOCVSDB-AEFFLSMTSA-N 1 0 324.468 3.466 40 30 DGEBRO Cc1ccc(C(=O)C[n+]2ccccc2Br)cc1C ZINC000073658727 191338371 /nfs/dbraw/zinc/33/83/71/191338371.db2.gz ZRMYZNLJBBYFAH-UHFFFAOYSA-N 1 0 305.195 3.236 40 30 DGEBRO C=CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000004973973 181181992 /nfs/dbraw/zinc/18/19/92/181181992.db2.gz WOIGUDSZTXBTFT-FRQCXROJSA-N 1 0 324.485 3.023 40 30 DGEBRO CN(C)CC[N@H+](C)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000019364931 182119101 /nfs/dbraw/zinc/11/91/01/182119101.db2.gz KIFWJXZJCIYRCX-DHZHZOJOSA-N 1 0 322.880 3.442 40 30 DGEBRO COc1ccc([C@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4[NH+]=C3C2)cc1 ZINC000102600013 277934746 /nfs/dbraw/zinc/93/47/46/277934746.db2.gz QYPRBYLRUZASNE-OLMNPRSZSA-N 1 0 324.424 3.381 40 30 DGEBRO CC[NH+](CC)CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 ZINC000001585675 431231690 /nfs/dbraw/zinc/23/16/90/431231690.db2.gz BGQIQQGEHUPAGH-UHFFFAOYSA-N 1 0 322.408 3.047 40 30 DGEBRO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(F)cc2)O1 ZINC000096056389 431936609 /nfs/dbraw/zinc/93/66/09/431936609.db2.gz XVNCDTMQCTXAGO-KZNAEPCWSA-N 1 0 305.393 3.150 40 30 DGEBRO C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)Nc1ccccc1F)C2 ZINC000096214780 431943044 /nfs/dbraw/zinc/94/30/44/431943044.db2.gz HQIGEOIEKMYYES-GOSISDBHSA-N 1 0 317.408 3.474 40 30 DGEBRO C=CCc1ccccc1OC[C@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000012170082 335800077 /nfs/dbraw/zinc/80/00/77/335800077.db2.gz SGJBLJQBDGOGHY-XYJFISCASA-N 1 0 303.446 3.133 40 30 DGEBRO O/N=C1\CCC=CCC[C@H]1N1CC[NH+](Cc2ccccc2)CC1 ZINC000023468968 527589409 /nfs/dbraw/zinc/58/94/09/527589409.db2.gz DYVQGZRGSKMNHV-ABHNZLJDSA-N 1 0 313.445 3.133 40 30 DGEBRO CC(=O)Nc1cc[n+]([C@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000002930613 431278365 /nfs/dbraw/zinc/27/83/65/431278365.db2.gz SUKVUXFVBCHCRA-LLVKDONJSA-O 1 0 303.769 3.030 40 30 DGEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@@H]3C[C@H]12 ZINC000009360591 431431331 /nfs/dbraw/zinc/43/13/31/431431331.db2.gz VMSHHLDIVCLEKR-SEFVSHJNSA-N 1 0 303.446 3.396 40 30 DGEBRO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 ZINC000020462729 431626953 /nfs/dbraw/zinc/62/69/53/431626953.db2.gz PKFOBIMQJCKJHF-OKZBNKHCSA-N 1 0 324.424 3.218 40 30 biogenic,in-vitro DGEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096048207 431935381 /nfs/dbraw/zinc/93/53/81/431935381.db2.gz OVIFTAOZQXQKED-ZWKOTPCHSA-N 1 0 305.393 3.152 40 30 DGEBRO [NH2+]=c1ccn(/C=C/C(=O)c2cccc(Br)c2)cc1 ZINC000409415806 434599661 /nfs/dbraw/zinc/59/96/61/434599661.db2.gz IDCMDDGOBFTYRF-RMKNXTFCSA-N 1 0 303.159 3.084 40 30 DGEBRO [NH2+]=c1ccn(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000409415807 434600344 /nfs/dbraw/zinc/60/03/44/434600344.db2.gz JSNRGKLOXKOTSC-JXMROGBWSA-N 1 0 303.159 3.084 40 30 DGEBRO CC(=O)/C(=C\c1ccc(Cl)cc1Cl)C(=O)CC[NH+](C)C ZINC000016941918 519353457 /nfs/dbraw/zinc/35/34/57/519353457.db2.gz KGMXOOHBUPUEKL-MDWZMJQESA-N 1 0 314.212 3.487 40 30 DGEBRO C=CCN[C@@H](c1ccc(C(C)(C)C)cc1)N1CC[NH+](C)CC1 ZINC000255190252 563637399 /nfs/dbraw/zinc/63/73/99/563637399.db2.gz VXNOGMDDBZXRBA-GOSISDBHSA-N 1 0 301.478 3.006 40 30 DGEBRO NC(=[NH2+])/N=C(/C=C/c1ccccc1)C[C@H]1OC(=O)c2ccccc21 ZINC000102917101 185426078 /nfs/dbraw/zinc/42/60/78/185426078.db2.gz CWMNXFLZLZLNMY-GLJSMEESSA-N 1 0 319.364 3.336 40 30 DGEBRO O/N=C(/c1ccccc1)c1ccc[n+](CCc2ccccc2)c1 ZINC000104121422 432014453 /nfs/dbraw/zinc/01/44/53/432014453.db2.gz MXQFWKRDLMEABS-MRCUWXFGSA-O 1 0 303.385 3.443 40 30 DGEBRO CC(C)(C)OC(=O)N1CCC([NH2+]Cc2ccc(C#N)cc2)CC1 ZINC000067801097 432041540 /nfs/dbraw/zinc/04/15/40/432041540.db2.gz NKVCRRZNDRSVDX-UHFFFAOYSA-N 1 0 315.417 3.047 40 30 DGEBRO C=CCO[C@H]1CC2(CC[NH+](CCOC)CC2)c2cc(F)ccc21 ZINC000096241680 273486829 /nfs/dbraw/zinc/48/68/29/273486829.db2.gz UYRVKIDIBJUSRJ-SFHVURJKSA-N 1 0 319.420 3.453 40 30 DGEBRO Cc1ccc2ccccc2[n+]1CC(=O)c1ccc2c(c1)OCO2 ZINC000001578182 431229794 /nfs/dbraw/zinc/22/97/94/431229794.db2.gz WCHSVWZAJBAWMV-UHFFFAOYSA-N 1 0 306.341 3.047 40 30 DGEBRO C[C@H]1CCCC[N@@H+]1CCCOc1cc([N+](=O)[O-])ccc1C#N ZINC000001661193 431232397 /nfs/dbraw/zinc/23/23/97/431232397.db2.gz BIFOCDVXNPGDQP-ZDUSSCGKSA-N 1 0 303.362 3.110 40 30 DGEBRO CC(=O)/C(=C/c1ccc(Cl)cc1Cl)C(=O)CC[NH+](C)C ZINC000001589111 431232969 /nfs/dbraw/zinc/23/29/69/431232969.db2.gz KGMXOOHBUPUEKL-JYRVWZFOSA-N 1 0 314.212 3.487 40 30 DGEBRO CCCCCCCNC(=O)C[C@H](CO)[NH2+]CCCCCCC ZINC000098001328 431976244 /nfs/dbraw/zinc/97/62/44/431976244.db2.gz LAVNZBISHXWRMG-QGZVFWFLSA-N 1 0 314.514 3.384 40 30 DGEBRO C=CCOC[C@H]1Cn2nccc2C[N@H+](Cc2ccc(C)s2)C1 ZINC000096059225 193510715 /nfs/dbraw/zinc/51/07/15/193510715.db2.gz SJVKJJGQENKNMD-OAHLLOKOSA-N 1 0 317.458 3.088 40 30 DGEBRO N#CCN1CCC2(CC[C@@H]([NH+]3CCCC3)c3ccccc32)CC1 ZINC000096079646 193527388 /nfs/dbraw/zinc/52/73/88/193527388.db2.gz DKMIVRURBZDNDI-LJQANCHMSA-N 1 0 309.457 3.474 40 30 DGEBRO O=C1C[C@H](c2cccs2)CC2=[NH+][C@@H]3CCCC[C@@H]3NC=C12 ZINC000017025026 284847405 /nfs/dbraw/zinc/84/74/05/284847405.db2.gz IWJDCNMNLSHXAS-KWCYVHTRSA-N 1 0 300.427 3.434 40 30 DGEBRO COc1ccc(-c2c(C#N)c(Cl)nc3c2C[N@H+](C)CC3)cc1 ZINC000096511136 277396374 /nfs/dbraw/zinc/39/63/74/277396374.db2.gz HNCYVQUMIQFKSE-UHFFFAOYSA-N 1 0 313.788 3.270 40 30 DGEBRO N#Cc1cccc(C[N@@H+]2CC[C@H](c3nc4ccccc4[nH]3)C2)c1 ZINC000035446636 431830849 /nfs/dbraw/zinc/83/08/49/431830849.db2.gz FKRDZFVQBHCYJN-INIZCTEOSA-N 1 0 302.381 3.424 40 30 biogenic,in-vitro DGEBRO N#Cc1cccc(C[N@@H+]2CC[C@H](c3nnc(-c4ccco4)o3)C2)c1 ZINC000049169472 431937090 /nfs/dbraw/zinc/93/70/90/431937090.db2.gz JSGHDOIFBYQSSD-HNNXBMFYSA-N 1 0 320.352 3.191 40 30 biogenic,in-vitro DGEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)CCc1ccccc1)C2 ZINC000096214753 431942590 /nfs/dbraw/zinc/94/25/90/431942590.db2.gz DQPFKLYSKUJRRE-FQEVSTJZSA-N 1 0 312.457 3.262 40 30 DGEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)CCc1ccccc1)C2 ZINC000096214752 431943156 /nfs/dbraw/zinc/94/31/56/431943156.db2.gz DQPFKLYSKUJRRE-HXUWFJFHSA-N 1 0 312.457 3.262 40 30 DGEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccc(C)s1)C2 ZINC000107730524 432039941 /nfs/dbraw/zinc/03/99/41/432039941.db2.gz LRVZGSURESJMEM-WBVHZDCISA-N 1 0 307.459 3.383 40 30 DGEBRO COC(=O)[C@H]1CCC(NC2c3ccccc3-c3ccccc32)=[NH+]1 ZINC000005722902 181277143 /nfs/dbraw/zinc/27/71/43/181277143.db2.gz LRDRAJLWJFKTLX-MRXNPFEDSA-N 1 0 306.365 3.080 40 30 DGEBRO C=CCc1ccccc1OC[C@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000006007751 181305710 /nfs/dbraw/zinc/30/57/10/181305710.db2.gz SGJBLJQBDGOGHY-JFIYKMOQSA-N 1 0 303.446 3.133 40 30 DGEBRO C=CCN[C@H](c1ccc(C(C)(C)C)cc1)N1CC[NH+](C)CC1 ZINC000255190253 202910739 /nfs/dbraw/zinc/91/07/39/202910739.db2.gz VXNOGMDDBZXRBA-SFHVURJKSA-N 1 0 301.478 3.006 40 30 DGEBRO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC4)[C@@H]3C[C@H]12 ZINC000009360590 181616682 /nfs/dbraw/zinc/61/66/82/181616682.db2.gz VMSHHLDIVCLEKR-BMGDNIKJSA-N 1 0 303.446 3.396 40 30 DGEBRO C=CC[NH2+]Cc1cc(Br)c(OC)c(OCC)c1 ZINC000008253588 431387688 /nfs/dbraw/zinc/38/76/88/431387688.db2.gz AOSAJISPJRPDPV-UHFFFAOYSA-N 1 0 300.196 3.132 40 30 DGEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](Cc1ccc(C)o1)C2 ZINC000096056887 431936962 /nfs/dbraw/zinc/93/69/62/431936962.db2.gz XLTSYOUXUSIDMS-QZTJIDSGSA-N 1 0 305.418 3.162 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@H+](Cc1cccs1)C2 ZINC000096056881 431937274 /nfs/dbraw/zinc/93/72/74/431937274.db2.gz ITEMVUHEZLHWGI-IRXDYDNUSA-N 1 0 307.459 3.322 40 30 DGEBRO O/N=C(\c1ccccc1)c1ccc[n+](CCc2ccccc2)c1 ZINC000004963720 181180572 /nfs/dbraw/zinc/18/05/72/181180572.db2.gz MXQFWKRDLMEABS-QZQOTICOSA-O 1 0 303.385 3.443 40 30 DGEBRO C(=[NH+]/c1nc2ccccc2nc1N1CCCC1)\N1CCCCC1 ZINC000016778286 182060841 /nfs/dbraw/zinc/06/08/41/182060841.db2.gz CWKSRUYKHRCHTD-XMHGGMMESA-N 1 0 309.417 3.376 40 30 DGEBRO O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000016398921 274967348 /nfs/dbraw/zinc/96/73/48/274967348.db2.gz RRUBQFBWZLIJHL-HGJHFYAPSA-N 1 0 319.836 3.091 40 30 DGEBRO N#Cc1c(NC(=O)C[NH2+]C2CCCCC2)sc2c1CCCC2 ZINC000000411672 431177678 /nfs/dbraw/zinc/17/76/78/431177678.db2.gz NMWWOYVYIQPYCM-UHFFFAOYSA-N 1 0 317.458 3.359 40 30 DGEBRO C[C@H]1CCC[C@H](C)[NH+]1CCOc1cc([N+](=O)[O-])ccc1C#N ZINC000001661274 431236338 /nfs/dbraw/zinc/23/63/38/431236338.db2.gz ABMTYDQDGFSNKM-STQMWFEESA-N 1 0 303.362 3.108 40 30 DGEBRO C=CCOc1c(Cl)cc(C[NH2+]C[C@@H]2CCCO2)cc1OC ZINC000008470143 431399135 /nfs/dbraw/zinc/39/91/35/431399135.db2.gz KKQDYTPHQRRQEQ-ZDUSSCGKSA-N 1 0 311.809 3.182 40 30 DGEBRO CCOc1ccc(/[NH+]=C(/c2ccccc2)N2CCOCC2)cc1 ZINC000013387794 431553735 /nfs/dbraw/zinc/55/37/35/431553735.db2.gz ZANZZHWUICINKU-VXPUYCOJSA-N 1 0 310.397 3.496 40 30 DGEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096048208 431935056 /nfs/dbraw/zinc/93/50/56/431935056.db2.gz OVIFTAOZQXQKED-MSOLQXFVSA-N 1 0 305.393 3.152 40 30 DGEBRO C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccc(C)s1 ZINC000248121309 432268164 /nfs/dbraw/zinc/26/81/64/432268164.db2.gz VLFOQSZKAHBOAN-XIRDDKMYSA-N 1 0 307.459 3.239 40 30 DGEBRO C=C(C)C[NH+]1CCN(Cc2cccc(-n3nc(C)cc3C)c2)CC1 ZINC000019574843 518605200 /nfs/dbraw/zinc/60/52/00/518605200.db2.gz WJQOAORNGPRMPM-UHFFFAOYSA-N 1 0 324.472 3.183 40 30 DGEBRO C=C[C@@H](C[NH2+]CCCCC)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005973224 519296084 /nfs/dbraw/zinc/29/60/84/519296084.db2.gz OMQTVGQFINCLDA-HNNXBMFYSA-N 1 0 306.362 3.086 40 30 DGEBRO C=CCOc1c(Br)cc(C[NH2+]CC)cc1OC ZINC000006497320 181345553 /nfs/dbraw/zinc/34/55/53/181345553.db2.gz YOCCPWKAQPXDFD-UHFFFAOYSA-N 1 0 300.196 3.132 40 30 DGEBRO NC(=[NH2+])NN=C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000016929488 182064995 /nfs/dbraw/zinc/06/49/95/182064995.db2.gz FBGUSGCVXYLMEC-LPYMAVHISA-N 1 0 324.281 3.080 40 30 DGEBRO COc1ccccc1[C@@H]1CC(=O)C2=CN[C@H]3CCCC[C@H]3[NH+]=C2C1 ZINC000059349338 278059882 /nfs/dbraw/zinc/05/98/82/278059882.db2.gz VNHDAOAMUWRFGL-RRQGHBQHSA-N 1 0 324.424 3.381 40 30 DGEBRO CC(C)(C)OC(=O)NC1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000047539835 431911536 /nfs/dbraw/zinc/91/15/36/431911536.db2.gz QGPCGFCNBCEORN-UHFFFAOYSA-N 1 0 315.417 3.047 40 30 DGEBRO C=CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1ccco1)[C@H]2CC ZINC000096038512 431935308 /nfs/dbraw/zinc/93/53/08/431935308.db2.gz IURPUTGEQGHUJZ-WMZOPIPTSA-N 1 0 302.418 3.201 40 30 DGEBRO OCC#CC[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1 ZINC000096194467 431941458 /nfs/dbraw/zinc/94/14/58/431941458.db2.gz RPUAXDQBMCLDAY-UHFFFAOYSA-N 1 0 305.421 3.064 40 30 DGEBRO CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=[NH+][C@H]2CCCC[C@H]2N1 ZINC000253486616 341456691 /nfs/dbraw/zinc/45/66/91/341456691.db2.gz YKZNHYZHWXQTTH-BMFZPTHFSA-N 1 0 324.424 3.468 40 30 DGEBRO O=C(C[n+]1ccccc1Cl)c1ccc(Br)cc1 ZINC000001664818 518199058 /nfs/dbraw/zinc/19/90/58/518199058.db2.gz LTLZLYBVHHUVAR-UHFFFAOYSA-N 1 0 311.586 3.273 40 30 DGEBRO CCCCCc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001673111 520321360 /nfs/dbraw/zinc/32/13/60/520321360.db2.gz OVAYBUPNWIXSPM-UHFFFAOYSA-N 1 0 313.377 3.498 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](Cc1ccc(C)o1)C2 ZINC000107751849 432039184 /nfs/dbraw/zinc/03/91/84/432039184.db2.gz XLTSYOUXUSIDMS-MSOLQXFVSA-N 1 0 305.418 3.162 40 30 DGEBRO O=[N+]([O-])c1ccc(/C=N/C[C@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000017610803 182084629 /nfs/dbraw/zinc/08/46/29/182084629.db2.gz VCXCNOFLXXFITD-YYXRTCSZSA-N 1 0 301.390 3.278 40 30 DGEBRO NC(=[NH2+])/N=C(/C=C\c1ccccc1)C[C@H]1OC(=O)c2ccccc21 ZINC000005824050 431311891 /nfs/dbraw/zinc/31/18/91/431311891.db2.gz CWMNXFLZLZLNMY-AOBSDLNHSA-N 1 0 319.364 3.336 40 30 DGEBRO C=CCc1ccccc1OC[C@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000012170080 431494842 /nfs/dbraw/zinc/49/48/42/431494842.db2.gz SGJBLJQBDGOGHY-SOLBZPMBSA-N 1 0 303.446 3.133 40 30 DGEBRO C=CCn1cc(C[N@@H+](C)Cc2cc(=O)[nH]c3ccccc23)c(C)n1 ZINC000012188418 431497967 /nfs/dbraw/zinc/49/79/67/431497967.db2.gz SFGSTIDQIBWMAV-UHFFFAOYSA-N 1 0 322.412 3.263 40 30 DGEBRO C=CCc1ccccc1OC[C@@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000037530333 431847893 /nfs/dbraw/zinc/84/78/93/431847893.db2.gz SGJBLJQBDGOGHY-JZXOWHBKSA-N 1 0 303.446 3.133 40 30 DGEBRO C=CCN1C(=O)CCC[C@]12CCC[N@@H+](Cc1ccc(C)o1)C2 ZINC000096050003 431934885 /nfs/dbraw/zinc/93/48/85/431934885.db2.gz QHJXKBOTCFSNHB-GOSISDBHSA-N 1 0 302.418 3.121 40 30 DGEBRO C=CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1ccoc1)[C@H]2CC ZINC000096038513 431935142 /nfs/dbraw/zinc/93/51/42/431935142.db2.gz RTGVAEDRXFBMKK-WMZOPIPTSA-N 1 0 302.418 3.201 40 30 DGEBRO C=CCOc1cccc(NC(=S)NCCC[NH+]2CCCC2)c1 ZINC000225434728 432691943 /nfs/dbraw/zinc/69/19/43/432691943.db2.gz MIRHDGCSFBXXLQ-UHFFFAOYSA-N 1 0 319.474 3.024 40 30 DGEBRO CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=[NH+][C@@H]2CCCC[C@@H]2N1 ZINC000227104555 340595191 /nfs/dbraw/zinc/59/51/91/340595191.db2.gz YKZNHYZHWXQTTH-VNQPRFMTSA-N 1 0 324.424 3.468 40 30 DGEBRO C=CCc1cc(C(=O)NCCC[NH+]2CCCCC2)ccc1OC ZINC000013647262 519128475 /nfs/dbraw/zinc/12/84/75/519128475.db2.gz VRGXGEAKANARPE-UHFFFAOYSA-N 1 0 316.445 3.030 40 30 DGEBRO CCCCCCC[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001710483 520055317 /nfs/dbraw/zinc/05/53/17/520055317.db2.gz OGJNPXYXQKVBTC-UHFFFAOYSA-N 1 0 308.378 3.312 40 30 DGEBRO CCOC(=O)c1cc[n+]([C@@H](C)C(=O)c2cccc(Cl)c2)cc1 ZINC000011566415 521459383 /nfs/dbraw/zinc/45/93/83/521459383.db2.gz ROTMAULREYCWAO-LBPRGKRZSA-N 1 0 318.780 3.248 40 30 DGEBRO C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000199426699 1201701800 /nfs/dbraw/zinc/70/18/00/1201701800.db2.gz SUCPRBAKDZDQEI-UHFFFAOYSA-N 1 0 316.445 3.029 40 30 DGEBRO Cc1ccccc1NC(=O)C[n+]1ccc(-c2cccs2)nc1 ZINC000004542263 181122549 /nfs/dbraw/zinc/12/25/49/181122549.db2.gz VRZBPXWRHSUOLW-UHFFFAOYSA-O 1 0 310.402 3.045 40 30 DGEBRO O=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000004866226 181166029 /nfs/dbraw/zinc/16/60/29/181166029.db2.gz LTRXNNNQQNNYIO-UHFFFAOYSA-O 1 0 315.702 3.285 40 30 DGEBRO CNC(=[NH2+])NN=C(C)c1ccc2c(c1)Cc1cc(Cl)ccc1-2 ZINC000005664489 181269346 /nfs/dbraw/zinc/26/93/46/181269346.db2.gz OJVBAHXCEISAJN-FBHDLOMBSA-N 1 0 312.804 3.379 40 30 DGEBRO CN(CCC#N)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005586517 257231585 /nfs/dbraw/zinc/23/15/85/257231585.db2.gz SUGAFTFTHYNPMS-CPNJWEJPSA-N 1 0 323.356 3.391 40 30 DGEBRO C=C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(SC)cc1 ZINC000039560694 400398807 /nfs/dbraw/zinc/39/88/07/400398807.db2.gz SGBWOGRCJGXWOP-YESZJQIVSA-N 1 0 302.487 3.395 40 30 biogenic,in-vitro DGEBRO C[C@@H](c1cccc(C#N)c1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000189343657 165157664 /nfs/dbraw/zinc/15/76/64/165157664.db2.gz BUNOAGSODVALKR-HNNXBMFYSA-N 1 0 307.397 3.147 40 30 DGEBRO CC[NH+]1CCN(c2ccc(/N=C/c3ccccc3O)cc2)CC1 ZINC000000353113 431171259 /nfs/dbraw/zinc/17/12/59/431171259.db2.gz WLFWOPUZPHXQQU-HMMYKYKNSA-N 1 0 309.413 3.285 40 30 DGEBRO CC(=O)Nc1cc[n+]([C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000002930611 431277881 /nfs/dbraw/zinc/27/78/81/431277881.db2.gz SUKVUXFVBCHCRA-NSHDSACASA-O 1 0 303.769 3.030 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@H+](Cc1ccsc1)C2 ZINC000096056885 431936424 /nfs/dbraw/zinc/93/64/24/431936424.db2.gz FUPRJKLIKGQBKZ-IRXDYDNUSA-N 1 0 307.459 3.322 40 30 DGEBRO O=C(C[n+]1ccccc1)Nc1ccc(Oc2ccccc2)cc1 ZINC000004129539 181077621 /nfs/dbraw/zinc/07/76/21/181077621.db2.gz LGYOCHDUAXQFMR-UHFFFAOYSA-O 1 0 305.357 3.405 40 30 DGEBRO C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2Cc1ccc(C)s1 ZINC000107747209 432039442 /nfs/dbraw/zinc/03/94/42/432039442.db2.gz VLFOQSZKAHBOAN-USXIJHARSA-N 1 0 307.459 3.239 40 30 DGEBRO C[C@@H]1CCCC[N@@H+]1CCCOc1cc([N+](=O)[O-])ccc1C#N ZINC000004768939 181149519 /nfs/dbraw/zinc/14/95/19/181149519.db2.gz BIFOCDVXNPGDQP-CYBMUJFWSA-N 1 0 303.362 3.110 40 30 DGEBRO CC(/C=C\c1ccc(N(C)C)cc1)=N\NC(=S)NCC(C)C ZINC000017314198 182083146 /nfs/dbraw/zinc/08/31/46/182083146.db2.gz MTQDXMTUELVTJC-OSCPKGOJSA-N 1 0 318.490 3.262 40 30 DGEBRO C=CCOC[C@@H]1Cn2nccc2C[N@H+](Cc2ccc(C)s2)C1 ZINC000096059226 431936248 /nfs/dbraw/zinc/93/62/48/431936248.db2.gz SJVKJJGQENKNMD-HNNXBMFYSA-N 1 0 317.458 3.088 40 30 DGEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](Cc1ccsc1)C2 ZINC000096056884 431936881 /nfs/dbraw/zinc/93/68/81/431936881.db2.gz FUPRJKLIKGQBKZ-IAGOWNOFSA-N 1 0 307.459 3.322 40 30 DGEBRO CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=[NH+][C@@H]2CCCC[C@H]2N1 ZINC000253486617 432399847 /nfs/dbraw/zinc/39/98/47/432399847.db2.gz YKZNHYZHWXQTTH-FVQBIDKESA-N 1 0 324.424 3.468 40 30 DGEBRO N#CCN1CCC2(CC[C@H]([NH+]3CCCC3)c3ccccc32)CC1 ZINC000096079647 193527572 /nfs/dbraw/zinc/52/75/72/193527572.db2.gz DKMIVRURBZDNDI-IBGZPJMESA-N 1 0 309.457 3.474 40 30 DGEBRO C[NH+](C)CCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000005888809 431314643 /nfs/dbraw/zinc/31/46/43/431314643.db2.gz WZLVHZWRVPYSGP-HTXNQAPBSA-N 1 0 312.373 3.363 40 30 DGEBRO N#Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3)C2)c1 ZINC000050027023 431945297 /nfs/dbraw/zinc/94/52/97/431945297.db2.gz XFEVGKGAHCFCKX-GOSISDBHSA-N 1 0 319.408 3.409 40 30 DGEBRO CCCCCCCOCCOCCOCC[NH+]1CCCCC1 ZINC000100077096 332207182 /nfs/dbraw/zinc/20/71/82/332207182.db2.gz XOSREJKGMKFFEN-UHFFFAOYSA-N 1 0 315.498 3.493 40 30 DGEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000107730534 432039581 /nfs/dbraw/zinc/03/95/81/432039581.db2.gz MBNSOHNQAKKGER-RTBURBONSA-N 1 0 317.429 3.021 40 30 DGEBRO N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@H+]3C2CC2)cc1 ZINC000004882555 181167698 /nfs/dbraw/zinc/16/76/98/181167698.db2.gz JHJBZXQUIXRCFI-ZNXRZULTSA-N 1 0 324.428 3.228 40 30 DGEBRO C#CCCN1CC[NH+](CC2(c3ccc(Cl)cc3)CC2)CC1 ZINC000022917307 182341176 /nfs/dbraw/zinc/34/11/76/182341176.db2.gz PPHHSFOLOFAMAD-UHFFFAOYSA-N 1 0 302.849 3.013 40 30 DGEBRO Cc1cc2ccccc2c[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001595198 431233337 /nfs/dbraw/zinc/23/33/37/431233337.db2.gz JFTZVLXQNXTHBF-UHFFFAOYSA-N 1 0 307.329 3.227 40 30 DGEBRO C[N@@H+]1CC[C@@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@@H]2C1 ZINC000013407369 431554942 /nfs/dbraw/zinc/55/49/42/431554942.db2.gz FSJFZMHXOCVSDB-FUHWJXTLSA-N 1 0 324.468 3.466 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](Cc1ccsc1)C2 ZINC000096056883 431937161 /nfs/dbraw/zinc/93/71/61/431937161.db2.gz FUPRJKLIKGQBKZ-SJORKVTESA-N 1 0 307.459 3.322 40 30 DGEBRO C#CCN[C@H]1CC[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000248001957 432261154 /nfs/dbraw/zinc/26/11/54/432261154.db2.gz OCLVGDHKPYKYSJ-SFTDATJTSA-N 1 0 304.437 3.268 40 30 DGEBRO CCN(CC)c1ccc(/C=[NH+]/CCNC(=O)c2ccccc2)cc1 ZINC000003131288 520881249 /nfs/dbraw/zinc/88/12/49/520881249.db2.gz UQXGSTGKUHTICS-LTGZKZEYSA-N 1 0 323.440 3.382 40 30 DGEBRO COc1ccc(C[n+]2ccc3ccccc3c2C#N)cc1OC ZINC000001578100 180875174 /nfs/dbraw/zinc/87/51/74/180875174.db2.gz IRFVDAJXNRVXKO-UHFFFAOYSA-N 1 0 305.357 3.064 40 30 DGEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](Cc1scnc1C)C2 ZINC000107711778 432038035 /nfs/dbraw/zinc/03/80/35/432038035.db2.gz UTMGNIZNOGDLJL-IRXDYDNUSA-N 1 0 322.474 3.025 40 30 DGEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccc(C)s1)C2 ZINC000107730519 432039464 /nfs/dbraw/zinc/03/94/64/432039464.db2.gz LRVZGSURESJMEM-NVXWUHKLSA-N 1 0 307.459 3.383 40 30 DGEBRO C[N@@H+]1CCc2nc(Cl)c(C#N)c(-c3cccc(F)c3)c2C1 ZINC000096511135 283175339 /nfs/dbraw/zinc/17/53/39/283175339.db2.gz YQWDSEMMWZBIKO-UHFFFAOYSA-N 1 0 301.752 3.401 40 30 DGEBRO C=C(C)C[NH+]1CCN(Cc2cnc(-c3ccccc3C)nc2)CC1 ZINC000019237554 182110985 /nfs/dbraw/zinc/11/09/85/182110985.db2.gz LUAVCIZIBOMJAB-UHFFFAOYSA-N 1 0 322.456 3.146 40 30 DGEBRO O=C1C[C@H](c2cccs2)CC2=[NH+][C@H]3CCCC[C@@H]3NC=C12 ZINC000017025033 296350064 /nfs/dbraw/zinc/35/00/64/296350064.db2.gz IWJDCNMNLSHXAS-XBFCOCLRSA-N 1 0 300.427 3.434 40 30 DGEBRO O=C1C[C@H](c2cccs2)CC2=[NH+][C@H]3CCCC[C@H]3NC=C12 ZINC000250081228 257213842 /nfs/dbraw/zinc/21/38/42/257213842.db2.gz IWJDCNMNLSHXAS-BNOWGMLFSA-N 1 0 300.427 3.434 40 30 DGEBRO O=[N+]([O-])c1ccc(/C=N/C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000036507574 400390749 /nfs/dbraw/zinc/39/07/49/400390749.db2.gz VCXCNOFLXXFITD-HOKSHQMQSA-N 1 0 301.390 3.278 40 30 DGEBRO O=C1c2cccn2C/C1=C/c1cc[n+](Cc2ccccc2)cc1 ZINC000009498934 431437169 /nfs/dbraw/zinc/43/71/69/431437169.db2.gz HAEAJCLNZCALOK-AQTBWJFISA-N 1 0 301.369 3.104 40 30 DGEBRO C=CCN1C(=O)CCC12CCC([NH2+]Cc1cccc(C#N)c1)CC2 ZINC000096228564 431942522 /nfs/dbraw/zinc/94/25/22/431942522.db2.gz HCABYJOSMAHVBL-UHFFFAOYSA-N 1 0 323.440 3.138 40 30 DGEBRO C=C(C)C[NH+]1CCN(Cc2cnn(C3CCCCC3)c2)CC1 ZINC000022916124 518604249 /nfs/dbraw/zinc/60/42/49/518604249.db2.gz LGJDRYIMECYPAW-UHFFFAOYSA-N 1 0 302.466 3.082 40 30 DGEBRO