smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CN(CC)C(=O)[C@@H]1C[C@H](NC(=O)C2CCCCC2)C[N@@H+]1C ZINC000067727073 202276822 /nfs/dbraw/zinc/27/68/22/202276822.db2.gz IVKPRFNOQCNCMA-IRXDYDNUSA-N 1 1 335.492 2.180 50 30 EEEAMO C=C(C)CN(CC)C(=O)[C@@H]1C[C@H](NC(=O)C2CCCCC2)C[N@H+]1C ZINC000067727073 202276826 /nfs/dbraw/zinc/27/68/26/202276826.db2.gz IVKPRFNOQCNCMA-IRXDYDNUSA-N 1 1 335.492 2.180 50 30 EEEAMO CCn1cc(C[N@H+]2CCC[C@@H](c3nc(CCOC)no3)C2)cc1C#N ZINC000072130677 203166781 /nfs/dbraw/zinc/16/67/81/203166781.db2.gz KCADZRJRXQFQKP-OAHLLOKOSA-N 1 1 343.431 2.331 50 30 EEEAMO CSc1ncc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)cn1 ZINC000067947616 278180608 /nfs/dbraw/zinc/18/06/08/278180608.db2.gz CEROUNWHSIWQDX-GXFFZTMASA-N 1 1 338.440 2.406 50 30 EEEAMO C=CCNc1ccccc1C(=O)NCC[C@@H](C)N1CC[NH+](C)CC1 ZINC000065495153 462782331 /nfs/dbraw/zinc/78/23/31/462782331.db2.gz ICMLWFMLADUZKK-MRXNPFEDSA-N 1 1 330.476 2.040 50 30 EEEAMO Cc1ccc(C[NH+]2CCN(/N=C3\c4ccccc4NC3=O)CC2)cc1 ZINC000020081802 463024445 /nfs/dbraw/zinc/02/44/45/463024445.db2.gz CEOFRBHLNKPCPP-UHFFFAOYSA-N 1 1 334.423 2.469 50 30 EEEAMO CCn1ccnc1C[N@@H+]1CC[C@@H](CNC(=O)c2ccc(C#N)cc2)C1 ZINC000067712972 463042398 /nfs/dbraw/zinc/04/23/98/463042398.db2.gz MBXIFUMROLYWGI-INIZCTEOSA-N 1 1 337.427 2.027 50 30 EEEAMO CCn1ccnc1C[N@H+]1CC[C@@H](CNC(=O)c2ccc(C#N)cc2)C1 ZINC000067712972 463042406 /nfs/dbraw/zinc/04/24/06/463042406.db2.gz MBXIFUMROLYWGI-INIZCTEOSA-N 1 1 337.427 2.027 50 30 EEEAMO C[C@H](c1cccnc1)N1C(=O)C[C@@H]([N@H+](C)Cc2ccc(C#N)cc2)C1=O ZINC000101026195 463376051 /nfs/dbraw/zinc/37/60/51/463376051.db2.gz BCPYPJCFCJSFSD-RDTXWAMCSA-N 1 1 348.406 2.274 50 30 EEEAMO C[C@H](c1cccnc1)N1C(=O)C[C@@H]([N@@H+](C)Cc2ccc(C#N)cc2)C1=O ZINC000101026195 463376057 /nfs/dbraw/zinc/37/60/57/463376057.db2.gz BCPYPJCFCJSFSD-RDTXWAMCSA-N 1 1 348.406 2.274 50 30 EEEAMO C=CC[C@@]1(CO)CCC[N@H+](C2CCN(C(=O)c3ccccn3)CC2)C1 ZINC000092097444 218118592 /nfs/dbraw/zinc/11/85/92/218118592.db2.gz TXPBHMMPPLCMTB-HXUWFJFHSA-N 1 1 343.471 2.337 50 30 EEEAMO N#Cc1cccc(C[N@@H+]2CCC[C@]3(CCC(=O)N(CCCO)C3)C2)c1 ZINC000082096990 463514029 /nfs/dbraw/zinc/51/40/29/463514029.db2.gz AERRRRCULQXBMJ-FQEVSTJZSA-N 1 1 341.455 2.145 50 30 EEEAMO C=CCN1C[C@@H](C(=O)Nc2ccccc2Cn2cc[nH+]c2C)CC1=O ZINC000952862348 796040879 /nfs/dbraw/zinc/04/08/79/796040879.db2.gz OWJROIGHZWOMCD-INIZCTEOSA-N 1 1 338.411 2.213 50 30 EEEAMO CCC#CC[N@@H+]1CCCN(C(=O)COc2cccc(OC)c2)CC1 ZINC001529191445 1121363397 /nfs/dbraw/zinc/36/33/97/1121363397.db2.gz YTCMHTJOEDVHIN-UHFFFAOYSA-N 1 1 330.428 2.022 50 30 EEEAMO CCC#CC[N@H+]1CCCN(C(=O)COc2cccc(OC)c2)CC1 ZINC001529191445 1121363406 /nfs/dbraw/zinc/36/34/06/1121363406.db2.gz YTCMHTJOEDVHIN-UHFFFAOYSA-N 1 1 330.428 2.022 50 30 EEEAMO N#Cc1ccc(NC[C@H]2CC[N@H+](Cc3ccc4c(c3)OC(=O)C4)C2)nc1 ZINC000065502600 201155768 /nfs/dbraw/zinc/15/57/68/201155768.db2.gz SFYVOMPWTYNEMC-MRXNPFEDSA-N 1 1 348.406 2.349 50 30 EEEAMO Cc1cc(NC2CCCCC2)nc(N2CC[NH+](CCO)CC2)c1C#N ZINC000071281658 203089622 /nfs/dbraw/zinc/08/96/22/203089622.db2.gz ZCBWXABIFMNMNZ-UHFFFAOYSA-N 1 1 343.475 2.121 50 30 EEEAMO Cc1ccccc1C[N@@H+]1CC[C@@H](CNC(=O)c2cc(C#N)cn2C)C1 ZINC000299798102 258101794 /nfs/dbraw/zinc/10/17/94/258101794.db2.gz VHVAAMLFRASDAF-INIZCTEOSA-N 1 1 336.439 2.457 50 30 EEEAMO COc1cc(C=NNC(N)=[NH2+])ccc1OC(=O)c1ccccc1Cl ZINC000004599106 462635694 /nfs/dbraw/zinc/63/56/94/462635694.db2.gz RIOBJIABFDFODS-AWQFTUOYSA-N 1 1 346.774 2.175 50 30 EEEAMO Cc1cc(C)n(C[C@H]2CCCC[N@@H+]2CC(=O)N[C@](C)(C#N)C2CC2)n1 ZINC000106783959 463535852 /nfs/dbraw/zinc/53/58/52/463535852.db2.gz PFJSEDKJZUENGZ-IEBWSBKVSA-N 1 1 343.475 2.163 50 30 EEEAMO Cc1cc(C)n(C[C@H]2CCCC[N@H+]2CC(=O)N[C@](C)(C#N)C2CC2)n1 ZINC000106783959 463535855 /nfs/dbraw/zinc/53/58/55/463535855.db2.gz PFJSEDKJZUENGZ-IEBWSBKVSA-N 1 1 343.475 2.163 50 30 EEEAMO COc1ccccc1CC(=[NH2+])NOC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004685093 524366732 /nfs/dbraw/zinc/36/67/32/524366732.db2.gz KRFCCCVNLHHWJY-UHFFFAOYSA-N 1 1 329.312 2.275 50 30 EEEAMO C=C(C)COc1ccccc1C(=O)NCC[N@H+]1CCCC[C@@H]1CO ZINC000055120399 214276949 /nfs/dbraw/zinc/27/69/49/214276949.db2.gz AWAJHCWGQAWGLZ-MRXNPFEDSA-N 1 1 332.444 2.218 50 30 EEEAMO C=CC[C@@]1(CO)CCC[N@@H+](CCC(=O)NCc2ccc(F)cc2)C1 ZINC000091794166 519108896 /nfs/dbraw/zinc/10/88/96/519108896.db2.gz AAFFANCAWYENGT-LJQANCHMSA-N 1 1 334.435 2.483 50 30 EEEAMO OCC#Cc1csc(C[NH+]2CCN(Cc3cccc(O)c3)CC2)c1 ZINC000828644640 800791531 /nfs/dbraw/zinc/79/15/31/800791531.db2.gz QFWVFMFSNZHSIM-UHFFFAOYSA-N 1 1 342.464 2.115 50 30 EEEAMO C[C@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000106911698 463550324 /nfs/dbraw/zinc/55/03/24/463550324.db2.gz WPFIEKGYQKULRM-AAEUAGOBSA-N 1 1 339.848 2.069 50 30 EEEAMO C=C(C)COc1ccc(C(=O)NC[C@@H]2CC[N@H+](CCOC)C2)cc1 ZINC000055108711 214274926 /nfs/dbraw/zinc/27/49/26/214274926.db2.gz XRCRIQHNFQPLPH-INIZCTEOSA-N 1 1 332.444 2.340 50 30 EEEAMO C[N@H+]1C[C@H](NC(=O)c2ccc(-c3ccccc3C#N)cc2)C[C@H]1CO ZINC000426401723 241275605 /nfs/dbraw/zinc/27/56/05/241275605.db2.gz KHNIPBWJJRZZPE-MSOLQXFVSA-N 1 1 335.407 2.020 50 30 EEEAMO [NH2+]=C(NOC(=O)[C@H]1CCCN1C(=O)c1cccs1)c1ccccc1 ZINC000008878283 258053881 /nfs/dbraw/zinc/05/38/81/258053881.db2.gz LBQAFOIGUNONBX-CYBMUJFWSA-N 1 1 343.408 2.216 50 30 EEEAMO CC[NH+]1CCN(c2oc(COc3ccccc3OC)nc2C#N)CC1 ZINC000000108402 462542379 /nfs/dbraw/zinc/54/23/79/462542379.db2.gz IOCBCLHHESZEMW-UHFFFAOYSA-N 1 1 342.399 2.276 50 30 EEEAMO C=CC[C@]1(CO)CCCN(C(=O)C[N@@H+](C)Cc2ccc(F)cc2)C1 ZINC000091364885 462875267 /nfs/dbraw/zinc/87/52/67/462875267.db2.gz DQNPRLXSEWYUIN-IBGZPJMESA-N 1 1 334.435 2.435 50 30 EEEAMO C=CC[C@]1(CO)CCCN(C(=O)C[N@H+](C)Cc2ccc(F)cc2)C1 ZINC000091364885 462875273 /nfs/dbraw/zinc/87/52/73/462875273.db2.gz DQNPRLXSEWYUIN-IBGZPJMESA-N 1 1 334.435 2.435 50 30 EEEAMO C=CCN(Cc1ccccc1OCC)C(=O)C[C@@H]1CN(C)CC[N@H+]1C ZINC000055392839 518787376 /nfs/dbraw/zinc/78/73/76/518787376.db2.gz FNOROEFVXINHJC-GOSISDBHSA-N 1 1 345.487 2.236 50 30 EEEAMO C=CCN(Cc1ccccc1OCC)C(=O)C[C@@H]1C[N@H+](C)CCN1C ZINC000055392839 518787383 /nfs/dbraw/zinc/78/73/83/518787383.db2.gz FNOROEFVXINHJC-GOSISDBHSA-N 1 1 345.487 2.236 50 30 EEEAMO C=CCN(Cc1ccccc1OCC)C(=O)C[C@@H]1C[N@@H+](C)CCN1C ZINC000055392839 518787388 /nfs/dbraw/zinc/78/73/88/518787388.db2.gz FNOROEFVXINHJC-GOSISDBHSA-N 1 1 345.487 2.236 50 30 EEEAMO C=CCOC[C@H](O)C[N@H+](CCCOC)Cc1ccc(F)cc1F ZINC000036031186 213056142 /nfs/dbraw/zinc/05/61/42/213056142.db2.gz VAOZNDFYGQTMIO-MRXNPFEDSA-N 1 1 329.387 2.367 50 30 EEEAMO CC(C)[N@H+]1CC[C@@H](CNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067679045 202222313 /nfs/dbraw/zinc/22/23/13/202222313.db2.gz GKGOZNDKIDZENQ-KRWDZBQOSA-N 1 1 328.456 2.269 50 30 EEEAMO C=CC[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022935193 212337182 /nfs/dbraw/zinc/33/71/82/212337182.db2.gz ZJBPEAAASVLWFU-UHFFFAOYSA-N 1 1 327.350 2.448 50 30 EEEAMO N#Cc1c(NC[C@@H]2C[C@H](O)C[N@@H+]2Cc2ccccc2)nc2ccccn12 ZINC000108466300 204263184 /nfs/dbraw/zinc/26/31/84/204263184.db2.gz TYYXDPINLYCDQB-IRXDYDNUSA-N 1 1 347.422 2.253 50 30 EEEAMO CC[NH+]1CCN(c2oc(COc3ccc(F)cc3)nc2C#N)CC1 ZINC000000108389 462542096 /nfs/dbraw/zinc/54/20/96/462542096.db2.gz RETXGXVBOJOZFK-UHFFFAOYSA-N 1 1 330.363 2.406 50 30 EEEAMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(N)=O)cc1 ZINC000006262104 462680494 /nfs/dbraw/zinc/68/04/94/462680494.db2.gz SPHHOWLSFQWFJE-HOJAQTOUSA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(N)=O)cc1 ZINC000006262104 462680503 /nfs/dbraw/zinc/68/05/03/462680503.db2.gz SPHHOWLSFQWFJE-HOJAQTOUSA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO C=CCn1c(N2CC[NH+](C)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012321793 462850395 /nfs/dbraw/zinc/85/03/95/462850395.db2.gz IDXMKUIADXXABY-UHFFFAOYSA-N 1 1 344.484 2.275 50 30 EEEAMO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2cccnc2)C3)cn1 ZINC000091830434 462909103 /nfs/dbraw/zinc/90/91/03/462909103.db2.gz XOFWUFYOMMJNAK-QFBILLFUSA-N 1 1 347.422 2.085 50 30 EEEAMO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@@H+](Cc2cccnc2)C3)cn1 ZINC000091830434 462909107 /nfs/dbraw/zinc/90/91/07/462909107.db2.gz XOFWUFYOMMJNAK-QFBILLFUSA-N 1 1 347.422 2.085 50 30 EEEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccc(C)cc1C)C[C@@H]1CCCO1 ZINC000104973646 463432179 /nfs/dbraw/zinc/43/21/79/463432179.db2.gz LDMUZHRTKAAVBX-UXHICEINSA-N 1 1 331.456 2.295 50 30 EEEAMO N#CC1(c2ccccc2)CCN(c2cc([C@@H]3CCOC3)[nH+]c(N)n2)CC1 ZINC000426479055 467142387 /nfs/dbraw/zinc/14/23/87/467142387.db2.gz USIKNEJUVRZGRG-OAHLLOKOSA-N 1 1 349.438 2.624 50 30 EEEAMO Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CC[NH+](C)CC2)c1C#N ZINC000029121020 280223703 /nfs/dbraw/zinc/22/37/03/280223703.db2.gz GKYAGPLWNDQRJA-UHFFFAOYSA-N 1 1 343.475 2.278 50 30 EEEAMO Cc1c(C[N@H+]2CCCC[C@@H]2CCN2CCOCC2)cc(C#N)n1C ZINC000077505628 462996966 /nfs/dbraw/zinc/99/69/66/462996966.db2.gz MXXNYLGHJZXLDA-GOSISDBHSA-N 1 1 330.476 2.282 50 30 EEEAMO C[C@H](C1CC1)[N@@H+](C)CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000110705403 463662798 /nfs/dbraw/zinc/66/27/98/463662798.db2.gz KBGXCZZEGKPGQH-VQIMIIECSA-N 1 1 340.471 2.126 50 30 EEEAMO COc1ccc(C(=[NH2+])NOC(=O)Cc2ccc(C)cc2)cc1OC ZINC000004986024 523366937 /nfs/dbraw/zinc/36/69/37/523366937.db2.gz SHKBBBXOYIZASD-UHFFFAOYSA-N 1 1 328.368 2.418 50 30 EEEAMO CCN1CC[C@]2(CN(Cc3ccc(C#N)cc3)CC[N@H+]2C)CCC1=O ZINC000091452734 218009164 /nfs/dbraw/zinc/00/91/64/218009164.db2.gz RMNCNFVPMMNAIA-FQEVSTJZSA-N 1 1 340.471 2.077 50 30 EEEAMO CN(C)/C=N/c1nc2ncc(-c3cccs3)c(/[NH+]=C/N(C)C)n2n1 ZINC000004041453 273786784 /nfs/dbraw/zinc/78/67/84/273786784.db2.gz VRTLYLAXPDFCQZ-BEQMOXJMSA-N 1 1 342.432 2.296 50 30 EEEAMO COCCN1C[C@@]2(CCC[N@@H+](Cc3cccc(C#N)c3)C2)CCC1=O ZINC000077452815 462987012 /nfs/dbraw/zinc/98/70/12/462987012.db2.gz SRGKPPPHDLJYPF-FQEVSTJZSA-N 1 1 341.455 2.409 50 30 EEEAMO CO[C@H]1C[N@@H+](Cc2cc(C#N)n(C)c2C)C[C@H]1Cc1cc(C)no1 ZINC001529114962 1121324348 /nfs/dbraw/zinc/32/43/48/1121324348.db2.gz UZSZDKALAMQZMD-QAPCUYQASA-N 1 1 328.416 2.191 50 30 EEEAMO N#Cc1cccnc1N1CC[N@H+](Cc2ccc(F)cc2)[C@H](CCO)C1 ZINC000072473792 216251269 /nfs/dbraw/zinc/25/12/69/216251269.db2.gz VYPVKYZPLFKYGN-GOSISDBHSA-N 1 1 340.402 2.166 50 30 EEEAMO N#Cc1cccnc1N1CC[N@@H+](Cc2ccc(F)cc2)[C@H](CCO)C1 ZINC000072473792 216251272 /nfs/dbraw/zinc/25/12/72/216251272.db2.gz VYPVKYZPLFKYGN-GOSISDBHSA-N 1 1 340.402 2.166 50 30 EEEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1OC)CC(C)C ZINC000036097087 463433766 /nfs/dbraw/zinc/43/37/66/463433766.db2.gz HVMUIXXWIUNQHS-KRWDZBQOSA-N 1 1 335.444 2.173 50 30 EEEAMO CC[C@H](c1nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)o1)[NH+](C)C ZINC000003332124 210009713 /nfs/dbraw/zinc/00/97/13/210009713.db2.gz DMDJTTAZDUTRCJ-ABAIWWIYSA-N 1 1 339.465 2.229 50 30 EEEAMO CC[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](C)CC3)sc2C1 ZINC000020661375 212160029 /nfs/dbraw/zinc/16/00/29/212160029.db2.gz OVWIQUBUVDERMW-ZDUSSCGKSA-N 1 1 346.500 2.321 50 30 EEEAMO C[C@@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N(C)C(C)(C)C#N ZINC000028724832 463231454 /nfs/dbraw/zinc/23/14/54/463231454.db2.gz SGUCMNZUVNBYMI-AWEZNQCLSA-N 1 1 340.431 2.021 50 30 EEEAMO N#Cc1ccc(NC(=O)CC[NH+]2CCN(c3nccs3)CC2)cc1 ZINC000012791225 462868705 /nfs/dbraw/zinc/86/87/05/462868705.db2.gz OKWSNWYJSJXAHR-UHFFFAOYSA-N 1 1 341.440 2.166 50 30 EEEAMO C[N@H+](CC(=O)NC(=O)Nc1ccccc1F)Cc1cccc(C#N)c1 ZINC000026325880 463158974 /nfs/dbraw/zinc/15/89/74/463158974.db2.gz QNZDLQZGVIGWRG-UHFFFAOYSA-N 1 1 340.358 2.477 50 30 EEEAMO C[N@@H+](CC(=O)NC(=O)Nc1ccccc1F)Cc1cccc(C#N)c1 ZINC000026325880 463158981 /nfs/dbraw/zinc/15/89/81/463158981.db2.gz QNZDLQZGVIGWRG-UHFFFAOYSA-N 1 1 340.358 2.477 50 30 EEEAMO C=CCC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1ccccc1C ZINC000036104392 463433817 /nfs/dbraw/zinc/43/38/17/463433817.db2.gz POABJMJOZYWXPF-HXUWFJFHSA-N 1 1 332.488 2.456 50 30 EEEAMO N#Cc1cccnc1NC[C@H]1CC[N@H+](CCC(=O)NC2CCCC2)C1 ZINC000065513793 462786339 /nfs/dbraw/zinc/78/63/39/462786339.db2.gz LBJPLKMCJSOKCG-OAHLLOKOSA-N 1 1 341.459 2.136 50 30 EEEAMO C[N@@H+]1CC=C(c2noc(CCC(=O)Nc3ccccc3C#N)n2)CC1 ZINC000033268861 463419450 /nfs/dbraw/zinc/41/94/50/463419450.db2.gz ZXDFHRLPUYZJIG-UHFFFAOYSA-N 1 1 337.383 2.231 50 30 EEEAMO CCOC(=O)[C@@H]1CCC[N@@H+](CCC(=O)Nc2sccc2C#N)C1 ZINC000021365094 212223334 /nfs/dbraw/zinc/22/33/34/212223334.db2.gz VSUVCBGJHFJQIJ-CYBMUJFWSA-N 1 1 335.429 2.223 50 30 EEEAMO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](C2CCOCC2)C3)cc1 ZINC000091594218 218027653 /nfs/dbraw/zinc/02/76/53/218027653.db2.gz OVGGKIQQIVJQMC-QFBILLFUSA-N 1 1 339.439 2.274 50 30 EEEAMO C[C@@H]1C[N@H+]2C[C@H]3CCC(=O)C4=C(CCO)CC[C@@]45C(=O)[C@@H]1C[C@@H]2[C@@]35C ZINC000034773231 463428997 /nfs/dbraw/zinc/42/89/97/463428997.db2.gz XALHQXXUICHGPI-YSQOEHLKSA-N 1 1 343.467 2.354 50 30 biogenic EEEAMO C[NH+](C)[C@H](CNC=C1C(=O)Oc2ccccc2C1=O)c1ccco1 ZINC000828327187 1204933821 /nfs/dbraw/zinc/93/38/21/1204933821.db2.gz HIEYNFCLUPNMQC-QLKUMGTLSA-N 1 1 326.352 2.158 50 30 EEEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@]3(CNC(=O)O3)CC2)s1 ZINC000828305618 800672171 /nfs/dbraw/zinc/67/21/71/800672171.db2.gz YSSWZGZCNIVVDM-GOSISDBHSA-N 1 1 348.468 2.335 50 30 EEEAMO COc1ccc2c(c1O)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000001280591 295277688 /nfs/dbraw/zinc/27/76/88/295277688.db2.gz INYYVPJSBIVGPH-QHRIQVFBSA-N 1 1 329.396 2.018 50 30 biogenic,in-vitro EEEAMO O=C1c2ccccc2C(=O)N1CC#CC[N@@H+]1CCc2ccccc2C1 ZINC000075172923 462691086 /nfs/dbraw/zinc/69/10/86/462691086.db2.gz OJTSGHBFIWSRCB-UHFFFAOYSA-N 1 1 330.387 2.344 50 30 EEEAMO O=C1c2ccccc2C(=O)N1CC#CC[N@H+]1CCc2ccccc2C1 ZINC000075172923 462691089 /nfs/dbraw/zinc/69/10/89/462691089.db2.gz OJTSGHBFIWSRCB-UHFFFAOYSA-N 1 1 330.387 2.344 50 30 EEEAMO C=CCN(CC=C)C(=O)C[N@H+]1CCC[C@@H](c2nnc3ccccn32)C1 ZINC000065372224 462760137 /nfs/dbraw/zinc/76/01/37/462760137.db2.gz SGTCWGKXTOJWHN-MRXNPFEDSA-N 1 1 339.443 2.109 50 30 EEEAMO COc1cc(C(=O)ONC(=[NH2+])c2cccc(C)c2)cc(OC)c1OC ZINC000012655293 462862237 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30 EEEAMO Cn1cc([C@H]2CCC[N@H+]2C[C@@H](O)COc2ccc(CC#N)cc2)cn1 ZINC000106837547 463540461 /nfs/dbraw/zinc/54/04/61/463540461.db2.gz XDUDEUYGMVMGMS-IEBWSBKVSA-N 1 1 340.427 2.063 50 30 EEEAMO CN1CC[N@@H+](C)C[C@H]1CNC(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426361475 241264318 /nfs/dbraw/zinc/26/43/18/241264318.db2.gz ZTDLUYYGHKKTNE-HXUWFJFHSA-N 1 1 348.450 2.201 50 30 EEEAMO C=CC[N@H+]1CCC=C(CN2CCC[C@H](NC(=O)c3ccco3)C2)C1 ZINC000067921550 463068241 /nfs/dbraw/zinc/06/82/41/463068241.db2.gz YOVHOARPUWWEDJ-KRWDZBQOSA-N 1 1 329.444 2.292 50 30 EEEAMO Cc1nn(C)c(C)c1C[NH+]1CCN(Cc2ccc(C#N)cc2F)CC1 ZINC000105865788 463481648 /nfs/dbraw/zinc/48/16/48/463481648.db2.gz SHJVMYBPZQODGM-UHFFFAOYSA-N 1 1 341.434 2.366 50 30 EEEAMO C[N@H+]1CCCC[C@@H]1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000609491460 469934019 /nfs/dbraw/zinc/93/40/19/469934019.db2.gz ZDEHPIZLMNEPPX-LJQANCHMSA-N 1 1 340.471 2.077 50 30 EEEAMO Cc1ncnc(C)c1C(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001529103873 1121316601 /nfs/dbraw/zinc/31/66/01/1121316601.db2.gz GYEMBDNMUCMQFA-UHFFFAOYSA-N 1 1 349.438 2.313 50 30 EEEAMO Cc1ncnc(C)c1C(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001529103873 1121316610 /nfs/dbraw/zinc/31/66/10/1121316610.db2.gz GYEMBDNMUCMQFA-UHFFFAOYSA-N 1 1 349.438 2.313 50 30 EEEAMO C[N@H+]1CCc2nc(SCC(N)=O)c(C#N)c(-c3cccs3)c2C1 ZINC000019889286 212079748 /nfs/dbraw/zinc/07/97/48/212079748.db2.gz FOXINZYQONVFTK-UHFFFAOYSA-N 1 1 344.465 2.247 50 30 EEEAMO C[N@H+]1CCCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000095381040 218313897 /nfs/dbraw/zinc/31/38/97/218313897.db2.gz RKXOZHCBTUHPQI-SFHVURJKSA-N 1 1 326.444 2.081 50 30 EEEAMO COc1cc(OC)c(C(=O)ONC(=[NH2+])c2ccccc2)cc1OC ZINC000008576455 462789511 /nfs/dbraw/zinc/78/95/11/462789511.db2.gz VJSFPIYLMANHSG-UHFFFAOYSA-N 1 1 330.340 2.190 50 30 biogenic EEEAMO CCC[N@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000670466656 485653116 /nfs/dbraw/zinc/65/31/16/485653116.db2.gz MAQSNLAULGJCGY-CYBMUJFWSA-N 1 1 341.864 2.364 50 30 EEEAMO CC(C)[N@H+]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CCO ZINC000019837816 212074156 /nfs/dbraw/zinc/07/41/56/212074156.db2.gz YRTRVVOUPZVYFC-FQEVSTJZSA-N 1 1 344.499 2.086 50 30 EEEAMO COc1cccc(CC(=O)NCC#CC[N@@H+]2CCc3ccccc3C2)c1 ZINC000075165035 462690083 /nfs/dbraw/zinc/69/00/83/462690083.db2.gz VWFIUMQNKQJHRK-UHFFFAOYSA-N 1 1 348.446 2.416 50 30 EEEAMO COc1cccc(CC(=O)NCC#CC[N@H+]2CCc3ccccc3C2)c1 ZINC000075165035 462690085 /nfs/dbraw/zinc/69/00/85/462690085.db2.gz VWFIUMQNKQJHRK-UHFFFAOYSA-N 1 1 348.446 2.416 50 30 EEEAMO C[C@@H]1CN(C[C@@H](C#N)CCC#N)CC[N@H+]1C[C@H](O)c1ccccc1 ZINC000106785550 463535777 /nfs/dbraw/zinc/53/57/77/463535777.db2.gz GGJVYLMRTBWNMT-LMMKCTJWSA-N 1 1 326.444 2.170 50 30 EEEAMO Cc1cc([C@H]2CCC[N@H+]2C[C@@H](O)COc2ccc(C#N)cc2)on1 ZINC000106826472 463540677 /nfs/dbraw/zinc/54/06/77/463540677.db2.gz FJXVAOSUSAURFH-NVXWUHKLSA-N 1 1 327.384 2.432 50 30 EEEAMO Cc1c(C[N@@H+]2CCCn3nc([C@H](O)C4CC4)cc3C2)cc(C#N)n1C ZINC000230553192 564051132 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C=CCNc1ccccc1C(=O)NCCC[N@@H+]1CCCC[C@@H]1CO ZINC000055414087 214322772 /nfs/dbraw/zinc/32/27/72/214322772.db2.gz FEIYQRSHEKFWRH-MRXNPFEDSA-N 1 1 331.460 2.251 50 30 EEEAMO CC[NH+]1CCN(c2oc(COc3ccccc3F)nc2C#N)CC1 ZINC000000108395 462542388 /nfs/dbraw/zinc/54/23/88/462542388.db2.gz OXSMNPLLKYUFER-UHFFFAOYSA-N 1 1 330.363 2.406 50 30 EEEAMO N#Cc1cccnc1NC[C@H]1CC[N@H+](CC(=O)NCc2ccccc2)C1 ZINC000065512097 462784634 /nfs/dbraw/zinc/78/46/34/462784634.db2.gz NJNNXTYDPFNQML-QGZVFWFLSA-N 1 1 349.438 2.003 50 30 EEEAMO N#Cc1cccc(N2CC[N@@H+](Cc3cc4ccccc4[nH]3)C[C@@H](O)C2)n1 ZINC000097213035 463348550 /nfs/dbraw/zinc/34/85/50/463348550.db2.gz ZWNNFPUTTKVJKK-GOSISDBHSA-N 1 1 347.422 2.118 50 30 EEEAMO C=C(C)COc1ccc(C(=O)NC[C@H]2CC[N@H+](CCOC)C2)cc1 ZINC000055108714 214274867 /nfs/dbraw/zinc/27/48/67/214274867.db2.gz XRCRIQHNFQPLPH-MRXNPFEDSA-N 1 1 332.444 2.340 50 30 EEEAMO CC(C)[N@H+]1CC[C@H](CNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067679044 215182552 /nfs/dbraw/zinc/18/25/52/215182552.db2.gz GKGOZNDKIDZENQ-QGZVFWFLSA-N 1 1 328.456 2.269 50 30 EEEAMO CN1CC[N@@H+](C)C[C@@H]1CNc1c(C#N)cnc2ccc(Cl)cc21 ZINC000110626973 220049811 /nfs/dbraw/zinc/04/98/11/220049811.db2.gz CCSYRSRWDWUZNA-AWEZNQCLSA-N 1 1 329.835 2.418 50 30 EEEAMO CC1(C)CC(=O)C=C(C(=O)NC[C@H]2CCC[N@@H+](Cc3ccco3)C2)O1 ZINC000067773797 463049293 /nfs/dbraw/zinc/04/92/93/463049293.db2.gz XRLYYOLMDGPIGI-CQSZACIVSA-N 1 1 346.427 2.260 50 30 EEEAMO C[C@@H]1C[NH+](C(C)(C)CNC(=O)NCC#Cc2ccccc2)C[C@@H](C)O1 ZINC000032802839 463395129 /nfs/dbraw/zinc/39/51/29/463395129.db2.gz VFSMSXQRIRSHGO-IAGOWNOFSA-N 1 1 343.471 2.225 50 30 EEEAMO N#Cc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@@H]2Cn2cccn2)cc1 ZINC000106843248 463541490 /nfs/dbraw/zinc/54/14/90/463541490.db2.gz SIJJJVFNOBBWPR-QZTJIDSGSA-N 1 1 340.427 2.049 50 30 EEEAMO C=CCc1ccc(OCCOCC[NH+]2CCN(CC)CC2)c(OC)c1 ZINC000020406412 519137389 /nfs/dbraw/zinc/13/73/89/519137389.db2.gz ZVRBBVYJVAVGSM-UHFFFAOYSA-N 1 1 348.487 2.457 50 30 EEEAMO N#Cc1ccccc1C(=O)N1CC[N@H+](C2CCCCC2)C[C@@H](O)C1 ZINC000097759495 219055479 /nfs/dbraw/zinc/05/54/79/219055479.db2.gz MOXPCHRVSHBCBW-QGZVFWFLSA-N 1 1 327.428 2.010 50 30 EEEAMO N#Cc1ccc(C[N@@H+]2CCCN([C@H](C(N)=O)c3ccccc3)CC2)cc1 ZINC000021406959 212223412 /nfs/dbraw/zinc/22/34/12/212223412.db2.gz NBVUOAUSSHTGMW-FQEVSTJZSA-N 1 1 348.450 2.293 50 30 EEEAMO COC(=O)c1cccc(C[NH+]2CCN(c3cc(C#N)ccn3)CC2)c1 ZINC000012944978 462876820 /nfs/dbraw/zinc/87/68/20/462876820.db2.gz ZAYMJBCBEDJNRZ-UHFFFAOYSA-N 1 1 336.395 2.062 50 30 EEEAMO N#Cc1cc2n(n1)CCC[N@@H+]([C@H]1CCN(c3ccc(F)cc3)C1)C2 ZINC000670474116 485656828 /nfs/dbraw/zinc/65/68/28/485656828.db2.gz IULXFCIQBQZALD-KRWDZBQOSA-N 1 1 325.391 2.378 50 30 EEEAMO N#Cc1cc2n(n1)CCC[N@H+]([C@H]1CCN(c3ccc(F)cc3)C1)C2 ZINC000670474116 485656834 /nfs/dbraw/zinc/65/68/34/485656834.db2.gz IULXFCIQBQZALD-KRWDZBQOSA-N 1 1 325.391 2.378 50 30 EEEAMO C=CCNC(=O)[C@@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000015074341 518919471 /nfs/dbraw/zinc/91/94/71/518919471.db2.gz HLERGTQFAYACJS-GOSISDBHSA-N 1 1 342.487 2.060 50 30 EEEAMO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC1CCCCC1 ZINC000012029806 799952202 /nfs/dbraw/zinc/95/22/02/799952202.db2.gz XFYZCCBSMUAQIM-QGZVFWFLSA-N 1 1 335.492 2.182 50 30 EEEAMO C[N@H+]1CCC[C@@H](CCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000092107988 218122724 /nfs/dbraw/zinc/12/27/24/218122724.db2.gz GLADPXLJRLCIPX-SFHVURJKSA-N 1 1 340.471 2.329 50 30 EEEAMO CCSc1ncc(-c2c(C#N)c(N)nc3c2C[N@@H+](CC)CC3)cn1 ZINC000072161172 258064519 /nfs/dbraw/zinc/06/45/19/258064519.db2.gz RBCSAIWGUUYYAM-UHFFFAOYSA-N 1 1 340.456 2.482 50 30 EEEAMO C[N@@H+]1CC=C(c2noc(CCC(=O)Nc3cccc(C#N)c3)n2)CC1 ZINC000006800221 462705857 /nfs/dbraw/zinc/70/58/57/462705857.db2.gz VDGVBOMZCIOTIL-UHFFFAOYSA-N 1 1 337.383 2.231 50 30 EEEAMO C=CCc1ccc(OCCOCC[NH+]2CCN(C)CC2)c(OC)c1 ZINC000019370298 463017435 /nfs/dbraw/zinc/01/74/35/463017435.db2.gz TVFZGSMNWCEWPJ-UHFFFAOYSA-N 1 1 334.460 2.067 50 30 EEEAMO COC(=O)[C@H](C)C[N@@H+](CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1 ZINC000058394351 463592015 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CCN(C)c1ccnc(N2CC[NH+](Cc3cccc(C#N)c3)CC2)n1 ZINC000067674726 463034470 /nfs/dbraw/zinc/03/44/70/463034470.db2.gz MZYSQVILHCMMAW-UHFFFAOYSA-N 1 1 336.443 2.127 50 30 EEEAMO C=CCc1cc(OC)ccc1OCCOCC[NH+]1CCN(C)CC1 ZINC000022309624 463048480 /nfs/dbraw/zinc/04/84/80/463048480.db2.gz GOROSMJECOSLQN-UHFFFAOYSA-N 1 1 334.460 2.067 50 30 EEEAMO C#Cc1ccc(C[N@H+]2CCN(Cc3cccc(C)n3)[C@H](CCO)C2)cc1 ZINC000105625404 463457490 /nfs/dbraw/zinc/45/74/90/463457490.db2.gz BHLIWGMRMOADDY-JOCHJYFZSA-N 1 1 349.478 2.440 50 30 EEEAMO C#Cc1ccc(C[N@@H+]2CCN(Cc3cccc(C)n3)[C@H](CCO)C2)cc1 ZINC000105625404 463457497 /nfs/dbraw/zinc/45/74/97/463457497.db2.gz BHLIWGMRMOADDY-JOCHJYFZSA-N 1 1 349.478 2.440 50 30 EEEAMO Cc1nnc(CCNC(=O)N2CCC[N@H+](C3CCCC3)CC2)s1 ZINC000329745258 465422741 /nfs/dbraw/zinc/42/27/41/465422741.db2.gz RDBPDKXEGIEGFY-UHFFFAOYSA-N 1 1 337.493 2.253 50 30 EEEAMO C=C(C)C[NH+]1CCN(C(=O)c2cc3cc(OC)ccc3oc2=O)CC1 ZINC000054284379 214229300 /nfs/dbraw/zinc/22/93/00/214229300.db2.gz XILMQSYMPGNRPG-UHFFFAOYSA-N 1 1 342.395 2.136 50 30 EEEAMO N#Cc1cccnc1NC[C@@H]1CC[N@H+](CC(=O)NCc2ccccc2)C1 ZINC000065512098 201155275 /nfs/dbraw/zinc/15/52/75/201155275.db2.gz NJNNXTYDPFNQML-KRWDZBQOSA-N 1 1 349.438 2.003 50 30 EEEAMO CN1C[C@@H]2CC[C@H](CC1=O)[N@H+]2Cc1ccc(C#CC(C)(C)O)s1 ZINC000067934683 463069701 /nfs/dbraw/zinc/06/97/01/463069701.db2.gz NYCOUPLOTKOVLC-KGLIPLIRSA-N 1 1 332.469 2.066 50 30 EEEAMO C=CCOc1cccc(C[N@H+]2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1 ZINC001529113021 1121322440 /nfs/dbraw/zinc/32/24/40/1121322440.db2.gz WTADOAAYCWKARS-VQIMIIECSA-N 1 1 325.412 2.077 50 30 EEEAMO C[N@H+]1CCc2nc(SCC(N)=O)c(C#N)c(-c3ccccc3)c2C1 ZINC000019889353 290255115 /nfs/dbraw/zinc/25/51/15/290255115.db2.gz KZGHKCXVPTVJLA-UHFFFAOYSA-N 1 1 338.436 2.186 50 30 EEEAMO COC1=C(OC)[C@]2(O)[C@@H](C)CC[C@]2(C[N@@H+](C)Cc2ccccc2)C1=O ZINC000071786749 463424649 /nfs/dbraw/zinc/42/46/49/463424649.db2.gz GYDJYCYBTQPWQH-PNHOKKKMSA-N 1 1 345.439 2.353 50 30 EEEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)Cc3cccnc3)CC2)cc1 ZINC000264793998 464466840 /nfs/dbraw/zinc/46/68/40/464466840.db2.gz XZLFSLJQUGEEMJ-UHFFFAOYSA-N 1 1 334.423 2.230 50 30 EEEAMO N#Cc1ccc(NC[C@@H]2CC[N@H+](Cc3ccc4c(c3)OC(=O)C4)C2)nc1 ZINC000065502606 201156212 /nfs/dbraw/zinc/15/62/12/201156212.db2.gz SFYVOMPWTYNEMC-INIZCTEOSA-N 1 1 348.406 2.349 50 30 EEEAMO C[C@H](C1CC1)[N@@H+](C)CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000110707278 463662786 /nfs/dbraw/zinc/66/27/86/463662786.db2.gz BPPUYJRWLAJTKN-GDBMZVCRSA-N 1 1 346.500 2.187 50 30 EEEAMO Cc1nc(N2CCC[C@@H](C[N@H+]3CC[C@@H](O)C3)C2)c(Cl)cc1C#N ZINC000585132800 468984369 /nfs/dbraw/zinc/98/43/69/468984369.db2.gz WOXOUUVBUUMOPG-DZGCQCFKSA-N 1 1 334.851 2.198 50 30 EEEAMO C[N@H+]1CCc2nc(CC3CC3)nc(N3CCC[C@H](C#N)C3)c2CC1 ZINC000072418584 290254202 /nfs/dbraw/zinc/25/42/02/290254202.db2.gz ZWEYXYRDNDRBLE-OAHLLOKOSA-N 1 1 325.460 2.199 50 30 EEEAMO COc1ccc([C@@H]2NC(=N)NC(Nc3ccccc3)=[NH+]2)cc1OC ZINC000019798672 463023034 /nfs/dbraw/zinc/02/30/34/463023034.db2.gz MAEYMGYDYJVMAQ-OAHLLOKOSA-N 1 1 325.372 2.107 50 30 EEEAMO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000012421455 207143872 /nfs/dbraw/zinc/14/38/72/207143872.db2.gz KJIFNSITQOVFSQ-QFBILLFUSA-N 1 1 334.435 2.127 50 30 EEEAMO Cc1ccc(C[N@H+]2CCN(c3ncccc3C#N)C[C@H]2CCO)cc1 ZINC000107012003 463555682 /nfs/dbraw/zinc/55/56/82/463555682.db2.gz UBHDLVWRZSGINV-LJQANCHMSA-N 1 1 336.439 2.335 50 30 EEEAMO COc1ccccc1CC(=[NH2+])NOC(=O)COc1ccccc1C ZINC000018137651 524367402 /nfs/dbraw/zinc/36/74/02/524367402.db2.gz UQEHGWMLXKZKHJ-UHFFFAOYSA-N 1 1 328.368 2.441 50 30 EEEAMO CN(C)Cc1nnc([C@@H]2CCC[N@@H+](Cc3ccc(C#N)cc3)C2)n1C ZINC000072462935 203228062 /nfs/dbraw/zinc/22/80/62/203228062.db2.gz ZGHDYAAUPHXDSR-QGZVFWFLSA-N 1 1 338.459 2.128 50 30 EEEAMO COC(=O)c1cc(C#N)c(N2CC([N@H+]3CCCC[C@H]3C)C2)nc1C ZINC000077394164 203386692 /nfs/dbraw/zinc/38/66/92/203386692.db2.gz LWBKGEQUFOTQOO-GFCCVEGCSA-N 1 1 328.416 2.111 50 30 EEEAMO N#Cc1ccccc1-c1ccc(C[N@H+]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)o1 ZINC000216006469 258072448 /nfs/dbraw/zinc/07/24/48/258072448.db2.gz PDJZIDBJWYZBBJ-QXGSTGNESA-N 1 1 338.407 2.382 50 30 EEEAMO N#C[C@H]1C(=O)Nn2c(N)[nH+]c(-c3ccccc3)c2[C@H]1c1ccccc1 ZINC000226075433 294837133 /nfs/dbraw/zinc/83/71/33/294837133.db2.gz SJQSKMOFIMXZTC-CABCVRRESA-N 1 1 329.363 2.488 50 30 EEEAMO COc1ccc(C[N@@H+](C)C[C@@H](O)COc2ccc(C#N)cc2)cc1 ZINC000007015366 462716380 /nfs/dbraw/zinc/71/63/80/462716380.db2.gz FUQIRSQYQJKZCS-QGZVFWFLSA-N 1 1 326.396 2.439 50 30 EEEAMO CSCC(=O)N[C@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@@H]1C(C)C ZINC000091663287 462896899 /nfs/dbraw/zinc/89/68/99/462896899.db2.gz PLMUWACLVBWENY-SJORKVTESA-N 1 1 331.485 2.494 50 30 EEEAMO C=CCc1ccc(OC[C@H](O)C[NH+]2C[C@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000015659184 462958972 /nfs/dbraw/zinc/95/89/72/462958972.db2.gz KDUGLTZTMQVDGV-YQQAZPJKSA-N 1 1 335.444 2.273 50 30 EEEAMO Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC[C@H](C[NH+]2CCCCC2)C1 ZINC000077506071 462996651 /nfs/dbraw/zinc/99/66/51/462996651.db2.gz HOUFAGZYGHVAPO-OAHLLOKOSA-N 1 1 342.443 2.305 50 30 EEEAMO C=CCSc1nc2ccccc2n1C[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000025605901 463131764 /nfs/dbraw/zinc/13/17/64/463131764.db2.gz KNAWYLGWNINYFP-ZDUSSCGKSA-N 1 1 330.457 2.469 50 30 EEEAMO C=CCN1CC[C@@]2(C[N@H+](CCCCCF)CCN2C)CCC1=O ZINC000216647665 564076804 /nfs/dbraw/zinc/07/68/04/564076804.db2.gz HDZDGQXKHRHYCZ-GOSISDBHSA-N 1 1 325.472 2.311 50 30 EEEAMO C=CCN1CC[C@@]2(CN(CCCCCF)CC[N@H+]2C)CCC1=O ZINC000216647665 564076805 /nfs/dbraw/zinc/07/68/05/564076805.db2.gz HDZDGQXKHRHYCZ-GOSISDBHSA-N 1 1 325.472 2.311 50 30 EEEAMO C=CCN1CC[C@@]2(CN(CCCCCF)CC[N@@H+]2C)CCC1=O ZINC000216647665 564076806 /nfs/dbraw/zinc/07/68/06/564076806.db2.gz HDZDGQXKHRHYCZ-GOSISDBHSA-N 1 1 325.472 2.311 50 30 EEEAMO C[NH+]1CCN(CN2c3ccccc3C(=NNc3ccccc3)C2=O)CC1 ZINC000100912347 219110872 /nfs/dbraw/zinc/11/08/72/219110872.db2.gz XKQQYXUSSLZFDZ-QOCHGBHMSA-N 1 1 349.438 2.054 50 30 EEEAMO Cc1ncc(C[N@H+]2CC[C@H](Nc3nccnc3C#N)[C@@H](C)C2)s1 ZINC000110613686 220048687 /nfs/dbraw/zinc/04/86/87/220048687.db2.gz BOWLQIKOJRTRTF-FZMZJTMJSA-N 1 1 328.445 2.436 50 30 EEEAMO C=CCC[C@H](O)C[N@H+](CCN1CCOCC1)Cc1ccccc1C ZINC000036104394 518723305 /nfs/dbraw/zinc/72/33/05/518723305.db2.gz POABJMJOZYWXPF-FQEVSTJZSA-N 1 1 332.488 2.456 50 30 EEEAMO C=CCOc1cccc(C(=O)NCC[C@@H](C)N2CC[NH+](C)CC2)c1 ZINC000952961356 796078031 /nfs/dbraw/zinc/07/80/31/796078031.db2.gz IVUPZGQWUMZOIU-MRXNPFEDSA-N 1 1 331.460 2.007 50 30 EEEAMO C=CC[C@@]1(CO)CCC[N@@H+](CC(=O)NCCc2ccc(F)cc2)C1 ZINC000091952033 218094447 /nfs/dbraw/zinc/09/44/47/218094447.db2.gz RKCRSDCFVVQGNL-LJQANCHMSA-N 1 1 334.435 2.135 50 30 EEEAMO C[N@@H+](Cc1cc(C#N)ccn1)CC1(N2CCOCC2)CCCCC1 ZINC000299790885 258097013 /nfs/dbraw/zinc/09/70/13/258097013.db2.gz CTMNNFADQWYEJS-UHFFFAOYSA-N 1 1 328.460 2.420 50 30 EEEAMO CN(Cc1cc(C#N)ccn1)CC1([NH+]2CCOCC2)CCCCC1 ZINC000299790885 258097015 /nfs/dbraw/zinc/09/70/15/258097015.db2.gz CTMNNFADQWYEJS-UHFFFAOYSA-N 1 1 328.460 2.420 50 30 EEEAMO CC(=O)Nc1ccc(C[NH+]2CCN(c3ncccc3C#N)CC2)cc1 ZINC000065374554 462760307 /nfs/dbraw/zinc/76/03/07/462760307.db2.gz OEXPKPXMVDEKAC-UHFFFAOYSA-N 1 1 335.411 2.234 50 30 EEEAMO C=CCNC(=O)NC(=O)C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000016623782 462984612 /nfs/dbraw/zinc/98/46/12/462984612.db2.gz HIQOLHALCOMNNF-UHFFFAOYSA-N 1 1 329.322 2.149 50 30 EEEAMO C=CCNC(=O)NC(=O)C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000016623782 462984616 /nfs/dbraw/zinc/98/46/16/462984616.db2.gz HIQOLHALCOMNNF-UHFFFAOYSA-N 1 1 329.322 2.149 50 30 EEEAMO C=C(C)C[NH+]1CCN(C(=O)NCc2nc3c(cccc3C)[nH]2)CC1 ZINC000584895555 468957802 /nfs/dbraw/zinc/95/78/02/468957802.db2.gz SGCBGYFAHMXOPM-UHFFFAOYSA-N 1 1 327.432 2.275 50 30 EEEAMO C=CCOC[C@@H](O)C[N@H+](CC)C[C@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000036146643 213073248 /nfs/dbraw/zinc/07/32/48/213073248.db2.gz STGLJSQJJUXKBB-FUHWJXTLSA-N 1 1 348.443 2.074 50 30 EEEAMO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000012421456 211374810 /nfs/dbraw/zinc/37/48/10/211374810.db2.gz KJIFNSITQOVFSQ-APWZRJJASA-N 1 1 334.435 2.127 50 30 EEEAMO CC[NH+]1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 ZINC000004974195 210344859 /nfs/dbraw/zinc/34/48/59/210344859.db2.gz KPLGOMFFVPYIQK-UHFFFAOYSA-N 1 1 327.344 2.263 50 30 EEEAMO Cc1nnc(NCc2ccc(C[NH+]3CCOCC3)cc2)c(C#N)c1C ZINC000024054613 463076391 /nfs/dbraw/zinc/07/63/91/463076391.db2.gz IWNSKELGQQAGJP-UHFFFAOYSA-N 1 1 337.427 2.409 50 30 EEEAMO C[C@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058265342 463562168 /nfs/dbraw/zinc/56/21/68/463562168.db2.gz CBTFCQWWTDAXQN-CQSZACIVSA-N 1 1 329.448 2.320 50 30 EEEAMO Cc1c(CNCC2([NH+]3CCCCC3)CCOCC2)cc(C#N)n1C ZINC000111403920 463678186 /nfs/dbraw/zinc/67/81/86/463678186.db2.gz FWZONMYZCOWXJT-UHFFFAOYSA-N 1 1 330.476 2.330 50 30 EEEAMO C=CCN(Cc1ccccc1OCC)C(=O)C[C@H]1CN(C)CC[N@H+]1C ZINC000055392840 518788100 /nfs/dbraw/zinc/78/81/00/518788100.db2.gz FNOROEFVXINHJC-SFHVURJKSA-N 1 1 345.487 2.236 50 30 EEEAMO C=CCN(Cc1ccccc1OCC)C(=O)C[C@H]1C[N@H+](C)CCN1C ZINC000055392840 518788106 /nfs/dbraw/zinc/78/81/06/518788106.db2.gz FNOROEFVXINHJC-SFHVURJKSA-N 1 1 345.487 2.236 50 30 EEEAMO C=CCN(Cc1ccccc1OCC)C(=O)C[C@H]1C[N@@H+](C)CCN1C ZINC000055392840 518788107 /nfs/dbraw/zinc/78/81/07/518788107.db2.gz FNOROEFVXINHJC-SFHVURJKSA-N 1 1 345.487 2.236 50 30 EEEAMO COc1cc(NC(=S)NCCC[NH+]2CCOCC2)cc(OC)c1 ZINC000018250927 522630769 /nfs/dbraw/zinc/63/07/69/522630769.db2.gz WVISDLWJTXHWIE-UHFFFAOYSA-N 1 1 339.461 2.124 50 30 EEEAMO C#CC[N@H+]1CCCC[C@H]1C(=O)N(C)C[C@H]1OCCc2ccccc21 ZINC000072230269 275382427 /nfs/dbraw/zinc/38/24/27/275382427.db2.gz MNFVRDUYUAYVNU-RBUKOAKNSA-N 1 1 326.440 2.247 50 30 EEEAMO C#CC[N@@H+]1CCCC[C@H]1C(=O)N(C)C[C@H]1OCCc2ccccc21 ZINC000072230269 275382430 /nfs/dbraw/zinc/38/24/30/275382430.db2.gz MNFVRDUYUAYVNU-RBUKOAKNSA-N 1 1 326.440 2.247 50 30 EEEAMO Cc1c(C[N@H+]2CCCC[C@H]2CCN2CCOCC2)cc(C#N)n1C ZINC000077505629 462996982 /nfs/dbraw/zinc/99/69/82/462996982.db2.gz MXXNYLGHJZXLDA-SFHVURJKSA-N 1 1 330.476 2.282 50 30 EEEAMO C=CCCC(=O)N1CCC[C@H](c2nnc(Cn3cc[nH+]c3C)n2C)C1 ZINC000095386136 463072808 /nfs/dbraw/zinc/07/28/08/463072808.db2.gz VIKGXQIPYCIVHV-HNNXBMFYSA-N 1 1 342.447 2.041 50 30 EEEAMO C=CCOc1cccc(C(=O)NCC[C@H](C)N2CC[NH+](C)CC2)c1 ZINC000952961355 796077927 /nfs/dbraw/zinc/07/79/27/796077927.db2.gz IVUPZGQWUMZOIU-INIZCTEOSA-N 1 1 331.460 2.007 50 30 EEEAMO CCn1cc(C(=O)NC[C@H]2CC[N@@H+](Cc3ccccc3C#N)C2)cn1 ZINC000067946319 215255588 /nfs/dbraw/zinc/25/55/88/215255588.db2.gz DVZLMZVQTMLSGI-OAHLLOKOSA-N 1 1 337.427 2.027 50 30 EEEAMO Cc1sc2nc(C[NH+]3CCCC3)nc(-n3cnc(C#N)n3)c2c1C ZINC000014272210 462923382 /nfs/dbraw/zinc/92/33/82/462923382.db2.gz WWFYAKHLFASTQC-UHFFFAOYSA-N 1 1 339.428 2.356 50 30 EEEAMO C=CCN1CC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O ZINC000014878809 462934120 /nfs/dbraw/zinc/93/41/20/462934120.db2.gz RZSVMQIXCJVEGV-UHFFFAOYSA-N 1 1 326.440 2.029 50 30 EEEAMO CCn1ccnc1C[N@@H+]1CC[C@H](CNC(=O)c2ccc(C#N)cc2)C1 ZINC000067712971 215191630 /nfs/dbraw/zinc/19/16/30/215191630.db2.gz MBXIFUMROLYWGI-MRXNPFEDSA-N 1 1 337.427 2.027 50 30 EEEAMO CCn1ccnc1C[N@H+]1CC[C@H](CNC(=O)c2ccc(C#N)cc2)C1 ZINC000067712971 215191634 /nfs/dbraw/zinc/19/16/34/215191634.db2.gz MBXIFUMROLYWGI-MRXNPFEDSA-N 1 1 337.427 2.027 50 30 EEEAMO CCc1cc(C(=O)NC[C@@H]2CC[N@@H+](Cc3cccc(C#N)c3)C2)on1 ZINC000067757747 215206871 /nfs/dbraw/zinc/20/68/71/215206871.db2.gz FKWWEWHHLYVCAJ-INIZCTEOSA-N 1 1 338.411 2.361 50 30 EEEAMO CC(C)[N@H+]1CCC[C@@H](CCNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000067783792 215210930 /nfs/dbraw/zinc/21/09/30/215210930.db2.gz AEGJMERTCQUJLZ-INIZCTEOSA-N 1 1 335.473 2.347 50 30 EEEAMO C=C(C)C[N@H+](C)C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012003277 211280389 /nfs/dbraw/zinc/28/03/89/211280389.db2.gz AEEHVLDWDUDUFK-SFHVURJKSA-N 1 1 338.398 2.326 50 30 EEEAMO CCn1cc(C(=O)NC[C@@H]2CC[N@@H+](Cc3ccccc3C#N)C2)cn1 ZINC000067946317 215256615 /nfs/dbraw/zinc/25/66/15/215256615.db2.gz DVZLMZVQTMLSGI-HNNXBMFYSA-N 1 1 337.427 2.027 50 30 EEEAMO C=C[C@@]1(O)C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000003869271 462625426 /nfs/dbraw/zinc/62/54/26/462625426.db2.gz BSRUJCFCZKMFMB-LGWHJFRWSA-N 1 1 340.423 2.288 50 30 in-vitro EEEAMO C[C@@H]1C[N@@H+](C[C@H]2CCCN2C(=O)c2cccc(C#N)c2)C[C@H](C)O1 ZINC000106152901 463505017 /nfs/dbraw/zinc/50/50/17/463505017.db2.gz YRGAGXWGSYPXGP-RVKKMQEKSA-N 1 1 327.428 2.272 50 30 EEEAMO C[C@@H]1C[N@H+](C[C@H]2CCCN2C(=O)c2cccc(C#N)c2)C[C@H](C)O1 ZINC000106152901 463505019 /nfs/dbraw/zinc/50/50/19/463505019.db2.gz YRGAGXWGSYPXGP-RVKKMQEKSA-N 1 1 327.428 2.272 50 30 EEEAMO Cc1ccc(S(=O)(=O)NCC#CC[N@H+](C)Cc2ccccc2)cc1 ZINC000085470658 462550141 /nfs/dbraw/zinc/55/01/41/462550141.db2.gz NVZLVNJPMWXZOG-UHFFFAOYSA-N 1 1 342.464 2.409 50 30 EEEAMO C=CCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(N)=O)cc1 ZINC000004064669 462627921 /nfs/dbraw/zinc/62/79/21/462627921.db2.gz SPHHOWLSFQWFJE-IHPCNDPISA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO C=CCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(N)=O)cc1 ZINC000004064669 462627922 /nfs/dbraw/zinc/62/79/22/462627922.db2.gz SPHHOWLSFQWFJE-IHPCNDPISA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO N#Cc1ccc(NC[C@@H]2CC[N@H+](CC(=O)NCc3ccccc3)C2)nc1 ZINC000065512123 462784882 /nfs/dbraw/zinc/78/48/82/462784882.db2.gz MEAXEZJBTBEMCY-SFHVURJKSA-N 1 1 349.438 2.003 50 30 EEEAMO C=CC[C@@]1(CO)CCCN(C(=O)C[N@@H+](C)Cc2ccc(F)cc2)C1 ZINC000091364884 462875063 /nfs/dbraw/zinc/87/50/63/462875063.db2.gz DQNPRLXSEWYUIN-LJQANCHMSA-N 1 1 334.435 2.435 50 30 EEEAMO C=CC[C@@]1(CO)CCCN(C(=O)C[N@H+](C)Cc2ccc(F)cc2)C1 ZINC000091364884 462875067 /nfs/dbraw/zinc/87/50/67/462875067.db2.gz DQNPRLXSEWYUIN-LJQANCHMSA-N 1 1 334.435 2.435 50 30 EEEAMO C=CCc1cc(-c2cn(CC[NH+]3CCOCC3)nn2)ccc1OC ZINC000091644512 218037935 /nfs/dbraw/zinc/03/79/35/218037935.db2.gz KLQKEDFDHNYIGX-UHFFFAOYSA-N 1 1 328.416 2.014 50 30 EEEAMO COc1cc2c(cc1OC)[C@]13C[C@H](OC)C=C[C@]14O[C@@H]4C[N@H+]3CCC2 ZINC000096023763 295043262 /nfs/dbraw/zinc/04/32/62/295043262.db2.gz JCKPCZAYDZJZIL-LMFCIFFHSA-N 1 1 343.423 2.273 50 30 biogenic EEEAMO C=C(C)COc1cccc(C[N@H+]2CCC[C@@H](C(=O)NCCCO)C2)c1 ZINC000055404492 214319748 /nfs/dbraw/zinc/31/97/48/214319748.db2.gz SYHAAYQFKPRAHW-GOSISDBHSA-N 1 1 346.471 2.352 50 30 EEEAMO [NH2+]=C(NOC(=O)c1ccccc1)c1ccc(CN2CCOCC2)cc1 ZINC000064038094 462685816 /nfs/dbraw/zinc/68/58/16/462685816.db2.gz GWYURXGMEYCYPZ-UHFFFAOYSA-N 1 1 339.395 2.206 50 30 EEEAMO COCCN1C[C@]2(CCC[N@@H+](Cc3ccc(C#N)cc3)C2)CCC1=O ZINC000077553686 463005566 /nfs/dbraw/zinc/00/55/66/463005566.db2.gz ZMSQHINTTKEKFG-HXUWFJFHSA-N 1 1 341.455 2.409 50 30 EEEAMO N#Cc1ccccc1C[N@@H+]1CCC[C@@]2(CCC(=O)N(CCCO)C2)C1 ZINC000082167323 463521324 /nfs/dbraw/zinc/52/13/24/463521324.db2.gz YMMDVFSZZWBZAT-HXUWFJFHSA-N 1 1 341.455 2.145 50 30 EEEAMO N#Cc1ccc(N2CC[N@@H+](CC3CCCCC3)[C@@H](CCO)C2)nc1 ZINC000106945393 463554460 /nfs/dbraw/zinc/55/44/60/463554460.db2.gz HOZMHWXOUWYMBJ-SFHVURJKSA-N 1 1 328.460 2.407 50 30 EEEAMO CN(C)Cc1nnc([C@H]2CCC[N@@H+](Cc3ccc(C#N)cc3)C2)n1C ZINC000072462936 216245945 /nfs/dbraw/zinc/24/59/45/216245945.db2.gz ZGHDYAAUPHXDSR-KRWDZBQOSA-N 1 1 338.459 2.128 50 30 EEEAMO C[NH+]=C(NCc1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1)NC1CC1 ZINC000103337856 463400347 /nfs/dbraw/zinc/40/03/47/463400347.db2.gz QJOCHVKOUVMVJC-GJZGRUSLSA-N 1 1 330.476 2.123 50 30 EEEAMO CC(C)N1C(=O)N[C@]2(CC[N@H+]([C@H](C)c3ccc(C#N)cc3)C2)C1=O ZINC000107322900 463564466 /nfs/dbraw/zinc/56/44/66/463564466.db2.gz CFYZZHAAPHJWFT-ACJLOTCBSA-N 1 1 326.400 2.024 50 30 EEEAMO CCn1cc(C[N@H+]2CC[C@H](CNC(=O)c3ccc(C#N)cc3)C2)cn1 ZINC000067867035 215234304 /nfs/dbraw/zinc/23/43/04/215234304.db2.gz CQJZIKOGNJFPLB-MRXNPFEDSA-N 1 1 337.427 2.027 50 30 EEEAMO CC(C)[N@H+]1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC001506406118 1114597809 /nfs/dbraw/zinc/59/78/09/1114597809.db2.gz ZFJLETLCGDAOAK-UHFFFAOYSA-N 1 1 328.456 2.365 50 30 EEEAMO C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\N1CC[NH+](C)CC1 ZINC000000392145 462559187 /nfs/dbraw/zinc/55/91/87/462559187.db2.gz GPDYCZPGOGMDED-HNENSFHCSA-N 1 1 344.484 2.474 50 30 EEEAMO COc1cc(C#N)c(NC(=O)C[N@H+]2C[C@H](C)C[C@H](C)C2)cc1OC ZINC000001425565 462581165 /nfs/dbraw/zinc/58/11/65/462581165.db2.gz FCUHNMGEMCNHJX-BETUJISGSA-N 1 1 331.416 2.492 50 30 EEEAMO COc1cc(C#N)c(NC(=O)C[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1OC ZINC000001425565 462581169 /nfs/dbraw/zinc/58/11/69/462581169.db2.gz FCUHNMGEMCNHJX-BETUJISGSA-N 1 1 331.416 2.492 50 30 EEEAMO COc1cc(C=NNC(N)=[NH2+])ccc1Oc1ccc([N+](=O)[O-])cc1 ZINC000006667434 462695792 /nfs/dbraw/zinc/69/57/92/462695792.db2.gz HQZRIZYJZYAGBU-GIJQJNRQSA-N 1 1 329.316 2.003 50 30 EEEAMO C[NH+](C)[C@@H](CNC=C1C(=O)Oc2ccccc2C1=O)c1ccco1 ZINC000828327189 1204933757 /nfs/dbraw/zinc/93/37/57/1204933757.db2.gz HIEYNFCLUPNMQC-ZVHGMHCTSA-N 1 1 326.352 2.158 50 30 EEEAMO Cc1ccccc1C[N@@H+]1CC[C@H](CNC(=O)c2cc(C#N)cn2C)C1 ZINC000299798104 258101844 /nfs/dbraw/zinc/10/18/44/258101844.db2.gz VHVAAMLFRASDAF-MRXNPFEDSA-N 1 1 336.439 2.457 50 30 EEEAMO CC1(C)CC(=O)C=C(C(=O)NC[C@@H]2CCC[N@@H+](Cc3ccco3)C2)O1 ZINC000067773794 463049998 /nfs/dbraw/zinc/04/99/98/463049998.db2.gz XRLYYOLMDGPIGI-AWEZNQCLSA-N 1 1 346.427 2.260 50 30 EEEAMO C=CCc1cc(C(=O)NCC2(C[NH+]3CCOCC3)CC2)ccc1OC ZINC000426661970 534408138 /nfs/dbraw/zinc/40/81/38/534408138.db2.gz GNTLEJHHZCIPLR-UHFFFAOYSA-N 1 1 344.455 2.266 50 30 EEEAMO COc1cc(OC)c(C(=O)ONC(=[NH2+])c2cccc(C)c2)cc1OC ZINC000018251051 522791373 /nfs/dbraw/zinc/79/13/73/522791373.db2.gz FDZOEQAVTRFTRT-UHFFFAOYSA-N 1 1 344.367 2.498 50 30 EEEAMO Cc1cc(NCC[NH+]2CCOCC2)n2c3ccccc3nc2c1C#N ZINC000019288041 212011603 /nfs/dbraw/zinc/01/16/03/212011603.db2.gz WESCNKPYTMFUIY-UHFFFAOYSA-N 1 1 335.411 2.412 50 30 EEEAMO COc1ccc(CC(=O)ONC(=[NH2+])c2ccc(OC)c(OC)c2)cc1 ZINC000012655432 462862526 /nfs/dbraw/zinc/86/25/26/462862526.db2.gz FHHOHIAKYLGKLG-UHFFFAOYSA-N 1 1 344.367 2.119 50 30 EEEAMO CCC#CC[N@H+]1CCC[C@]2(CO)CN(Cc3cccc(O)c3)CC[C@@H]12 ZINC000072154874 463482284 /nfs/dbraw/zinc/48/22/84/463482284.db2.gz KBSKHOGYGAAFEI-NHCUHLMSSA-N 1 1 342.483 2.454 50 30 EEEAMO CCC#CCN1CCC[C@]2(CO)C[N@H+](Cc3cccc(O)c3)CC[C@@H]12 ZINC000072154874 463482290 /nfs/dbraw/zinc/48/22/90/463482290.db2.gz KBSKHOGYGAAFEI-NHCUHLMSSA-N 1 1 342.483 2.454 50 30 EEEAMO CCC#CCN1CCC[C@]2(CO)C[N@@H+](Cc3cccc(O)c3)CC[C@@H]12 ZINC000072154874 463482294 /nfs/dbraw/zinc/48/22/94/463482294.db2.gz KBSKHOGYGAAFEI-NHCUHLMSSA-N 1 1 342.483 2.454 50 30 EEEAMO C=CCC[C@H](O)C[N@H+](CCN1CCOCC1)Cc1ccc(C)cc1 ZINC000036101715 518723053 /nfs/dbraw/zinc/72/30/53/518723053.db2.gz DVFMJVWAXYBYFP-FQEVSTJZSA-N 1 1 332.488 2.456 50 30 EEEAMO CSc1nc(N2CC[NH+](C)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000004844209 274189718 /nfs/dbraw/zinc/18/97/18/274189718.db2.gz AGTCPCCQTKEKEV-UHFFFAOYSA-N 1 1 332.473 2.278 50 30 EEEAMO COc1ccc(C[N@@H+](C)C[C@H](O)COc2ccc(C#N)cc2)cc1 ZINC000007015363 462715955 /nfs/dbraw/zinc/71/59/55/462715955.db2.gz FUQIRSQYQJKZCS-KRWDZBQOSA-N 1 1 326.396 2.439 50 30 EEEAMO COCCN1C[C@@]2(CCC[N@@H+](Cc3ccccc3C#N)C2)CCC1=O ZINC000077376275 462975664 /nfs/dbraw/zinc/97/56/64/462975664.db2.gz PUSMOGSESMDLSA-FQEVSTJZSA-N 1 1 341.455 2.409 50 30 EEEAMO C[N@H+]1CCCCC[C@@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000095381039 218313710 /nfs/dbraw/zinc/31/37/10/218313710.db2.gz RKXOZHCBTUHPQI-GOSISDBHSA-N 1 1 326.444 2.081 50 30 EEEAMO Cc1cccc([C@H](C(=O)N2CCCn3nc(C#N)cc3C2)[NH+](C)C)c1 ZINC000065397349 462764417 /nfs/dbraw/zinc/76/44/17/462764417.db2.gz NURZDTLZESFMOE-GOSISDBHSA-N 1 1 337.427 2.098 50 30 EEEAMO N#Cc1ccc(NC[C@H]2CC[N@H+](CC(=O)NCc3ccccc3)C2)nc1 ZINC000065512119 462784953 /nfs/dbraw/zinc/78/49/53/462784953.db2.gz MEAXEZJBTBEMCY-GOSISDBHSA-N 1 1 349.438 2.003 50 30 EEEAMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(N)=O)cc1 ZINC000015953682 462966577 /nfs/dbraw/zinc/96/65/77/462966577.db2.gz SPHHOWLSFQWFJE-YZGWKJHDSA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO C=CCOc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(N)=O)cc1 ZINC000015953682 462966581 /nfs/dbraw/zinc/96/65/81/462966581.db2.gz SPHHOWLSFQWFJE-YZGWKJHDSA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO N#Cc1cccc(C[N@@H+]2CC[C@H](CNC(=O)c3ccc(C#N)nc3)C2)c1 ZINC000067641664 463030302 /nfs/dbraw/zinc/03/03/02/463030302.db2.gz UTOVIRLFOKLOSN-QGZVFWFLSA-N 1 1 345.406 2.077 50 30 EEEAMO C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@H]3[C@H](C(=O)N4CCOCC4)[C@H]3C2)CC1 ZINC000101391851 463377888 /nfs/dbraw/zinc/37/78/88/463377888.db2.gz DIGDZCDPENHMRV-YRXWBPOGSA-N 1 1 330.472 2.326 50 30 EEEAMO CC(C)CN(CC#Cc1ccccc1)C(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000055108177 214274951 /nfs/dbraw/zinc/27/49/51/214274951.db2.gz LGDNTSISUDCCFN-IBGZPJMESA-N 1 1 341.499 2.159 50 30 EEEAMO CCOCC[N@H+]1CCC=C([C@@H](C)NC(=O)c2cccc(C#N)c2)C1 ZINC000067851008 215231929 /nfs/dbraw/zinc/23/19/29/215231929.db2.gz UXPAFKOBKMMDRV-OAHLLOKOSA-N 1 1 327.428 2.345 50 30 EEEAMO C=C(C)C[N@H+](C)C[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000012204524 211319808 /nfs/dbraw/zinc/31/98/08/211319808.db2.gz GPDBXXSTSCKSBX-SFHVURJKSA-N 1 1 338.398 2.326 50 30 EEEAMO CC(=O)N1CCC2(CC1)CC[N@@H+](Cc1ccc(C#N)cc1)C[C@@H]2CO ZINC000097551483 219035066 /nfs/dbraw/zinc/03/50/66/219035066.db2.gz SGLLHKAHFPWYNN-LJQANCHMSA-N 1 1 341.455 2.001 50 30 EEEAMO O=C(c1ccco1)N1CCC[N@@H+](Cc2cc(C#CCO)cs2)CC1 ZINC000065380846 462761328 /nfs/dbraw/zinc/76/13/28/462761328.db2.gz YIHLBRAOWCYASX-UHFFFAOYSA-N 1 1 344.436 2.033 50 30 EEEAMO O=C(c1ccco1)N1CCC[N@H+](Cc2cc(C#CCO)cs2)CC1 ZINC000065380846 462761332 /nfs/dbraw/zinc/76/13/32/462761332.db2.gz YIHLBRAOWCYASX-UHFFFAOYSA-N 1 1 344.436 2.033 50 30 EEEAMO C[C@@H](c1cccnc1)N1C(=O)C[C@@H]([N@H+](C)Cc2ccc(C#N)cc2)C1=O ZINC000101026193 463376013 /nfs/dbraw/zinc/37/60/13/463376013.db2.gz BCPYPJCFCJSFSD-KBXCAEBGSA-N 1 1 348.406 2.274 50 30 EEEAMO C[C@@H](c1cccnc1)N1C(=O)C[C@@H]([N@@H+](C)Cc2ccc(C#N)cc2)C1=O ZINC000101026193 463376020 /nfs/dbraw/zinc/37/60/20/463376020.db2.gz BCPYPJCFCJSFSD-KBXCAEBGSA-N 1 1 348.406 2.274 50 30 EEEAMO C[NH+]=C(NCc1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1)NC1CC1 ZINC000103337854 463400272 /nfs/dbraw/zinc/40/02/72/463400272.db2.gz QJOCHVKOUVMVJC-GASCZTMLSA-N 1 1 330.476 2.123 50 30 EEEAMO C=CCn1cc(C[NH2+]Cc2cc3c(cc2OC)OCCO3)c(C)n1 ZINC000055108734 519281285 /nfs/dbraw/zinc/28/12/85/519281285.db2.gz VNUFOYAMIJZNPJ-UHFFFAOYSA-N 1 1 329.400 2.447 50 30 EEEAMO CSCCC[N@H+]1C[C@H](NC(=O)c2ccc(C#N)nc2)[C@@H](C2CC2)C1 ZINC000091391202 218000547 /nfs/dbraw/zinc/00/05/47/218000547.db2.gz MAUWSYFPQWYRAI-SJORKVTESA-N 1 1 344.484 2.147 50 30 EEEAMO COC(=O)c1cc(C#N)c(N2CC([N@H+]3CCCC[C@@H]3C)C2)nc1C ZINC000077394160 462979619 /nfs/dbraw/zinc/97/96/19/462979619.db2.gz LWBKGEQUFOTQOO-LBPRGKRZSA-N 1 1 328.416 2.111 50 30 EEEAMO N#Cc1ccc(OCC[N@H+]2CCC[C@@H]2C(=O)NCc2ccco2)cc1 ZINC000027142188 463184020 /nfs/dbraw/zinc/18/40/20/463184020.db2.gz MKYRDPGBDCWJGM-GOSISDBHSA-N 1 1 339.395 2.311 50 30 EEEAMO N#Cc1ccc(OCC[N@@H+]2CCC[C@@H]2C(=O)NCc2ccco2)cc1 ZINC000027142188 463184022 /nfs/dbraw/zinc/18/40/22/463184022.db2.gz MKYRDPGBDCWJGM-GOSISDBHSA-N 1 1 339.395 2.311 50 30 EEEAMO C[C@@H]1CC[C@H](C)[N@@H+]1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000108376143 463601454 /nfs/dbraw/zinc/60/14/54/463601454.db2.gz VTLLHTXVLHZVGK-OWCLPIDISA-N 1 1 346.500 2.330 50 30 EEEAMO C=CCNC(=O)[C@H](C)[N@@H+]1CCCN(C(=O)c2ccc(C)c(C)c2)CC1 ZINC001198015785 1284927947 /nfs/dbraw/zinc/92/79/47/1284927947.db2.gz OTOVAIVCCVKOJC-KRWDZBQOSA-N 1 1 343.471 2.142 50 30 EEEAMO C=CCNC(=O)[C@H](C)[N@H+]1CCCN(C(=O)c2ccc(C)c(C)c2)CC1 ZINC001198015785 1284927951 /nfs/dbraw/zinc/92/79/51/1284927951.db2.gz OTOVAIVCCVKOJC-KRWDZBQOSA-N 1 1 343.471 2.142 50 30 EEEAMO CC(C)CN(CC#Cc1ccccc1)C(=O)[C@@H](C)N1CC[NH+](C)CC1 ZINC000055108175 214275303 /nfs/dbraw/zinc/27/53/03/214275303.db2.gz LGDNTSISUDCCFN-LJQANCHMSA-N 1 1 341.499 2.159 50 30 EEEAMO C=CCNc1ccccc1C(=O)NCCC[N@@H+]1CCCC[C@H]1CO ZINC000055414089 214322522 /nfs/dbraw/zinc/32/25/22/214322522.db2.gz FEIYQRSHEKFWRH-INIZCTEOSA-N 1 1 331.460 2.251 50 30 EEEAMO CCCS(=O)(=O)NC[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067714476 215193440 /nfs/dbraw/zinc/19/34/40/215193440.db2.gz RVZKTWJMGSUSFI-OAHLLOKOSA-N 1 1 335.473 2.100 50 30 EEEAMO CCCS(=O)(=O)NC[C@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000067714476 215193442 /nfs/dbraw/zinc/19/34/42/215193442.db2.gz RVZKTWJMGSUSFI-OAHLLOKOSA-N 1 1 335.473 2.100 50 30 EEEAMO CCOCC[N@H+]1CCC=C([C@H](C)NC(=O)c2cccc(C#N)c2)C1 ZINC000067851010 215232180 /nfs/dbraw/zinc/23/21/80/215232180.db2.gz UXPAFKOBKMMDRV-HNNXBMFYSA-N 1 1 327.428 2.345 50 30 EEEAMO CC(C)(C)NC(=O)C[N@@H+]1CCCN(Cc2cc(C#N)ccc2F)CC1 ZINC000025436317 463124585 /nfs/dbraw/zinc/12/45/85/463124585.db2.gz PJNPNAZEKSPWQH-UHFFFAOYSA-N 1 1 346.450 2.120 50 30 EEEAMO CC(C)(C)NC(=O)C[N@H+]1CCCN(Cc2cc(C#N)ccc2F)CC1 ZINC000025436317 463124589 /nfs/dbraw/zinc/12/45/89/463124589.db2.gz PJNPNAZEKSPWQH-UHFFFAOYSA-N 1 1 346.450 2.120 50 30 EEEAMO COc1ccc(C(=[NH2+])NOC(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000004725378 523371953 /nfs/dbraw/zinc/37/19/53/523371953.db2.gz CRDUOAIBASQECN-UHFFFAOYSA-N 1 1 345.311 2.089 50 30 EEEAMO 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2.368 50 30 EEEAMO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000012421454 207143788 /nfs/dbraw/zinc/14/37/88/207143788.db2.gz KJIFNSITQOVFSQ-LPHOPBHVSA-N 1 1 334.435 2.127 50 30 EEEAMO COCCn1cc[nH+]c1C1CCN(c2ccnc(OC)c2C#N)CC1 ZINC000095500782 463094526 /nfs/dbraw/zinc/09/45/26/463094526.db2.gz MGYIUCGMTIPGKP-UHFFFAOYSA-N 1 1 341.415 2.189 50 30 EEEAMO C#CCNC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc(C)cc2C)CC1 ZINC000032825560 463397040 /nfs/dbraw/zinc/39/70/40/463397040.db2.gz RCZJQXWHWOVBEF-MRXNPFEDSA-N 1 1 326.440 2.336 50 30 EEEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1ccc(OC)cc1 ZINC000036102147 518304589 /nfs/dbraw/zinc/30/45/89/518304589.db2.gz SNSMWHCETDJOOF-KRWDZBQOSA-N 1 1 329.396 2.301 50 30 EEEAMO C=CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)C)CC1 ZINC000036254705 518916323 /nfs/dbraw/zinc/91/63/23/518916323.db2.gz ROGUYESCSZOGCJ-GOSISDBHSA-N 1 1 335.492 2.038 50 30 EEEAMO COc1cc(CNCC[NH+](C)C)cc(Br)c1OCC#N ZINC000023114593 202097724 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C=CCN1CC[C@@]2(CN(C(=O)CC3CCCC3)CC[N@@H+]2C)CCC1=O ZINC000091604628 218031435 /nfs/dbraw/zinc/03/14/35/218031435.db2.gz GWTQXGDUTOKAST-HXUWFJFHSA-N 1 1 347.503 2.278 50 30 EEEAMO C=CCN1CC[C@]2(CN(Cc3csc(C)n3)CC[N@@H+]2C)CCC1=O ZINC000091988026 218099987 /nfs/dbraw/zinc/09/99/87/218099987.db2.gz UKLRORGXFUPCAP-SFHVURJKSA-N 1 1 348.516 2.136 50 30 EEEAMO Cc1cccc([C@@H](C(=O)N2CCCn3nc(C#N)cc3C2)[NH+](C)C)c1 ZINC000065397348 281251935 /nfs/dbraw/zinc/25/19/35/281251935.db2.gz NURZDTLZESFMOE-SFHVURJKSA-N 1 1 337.427 2.098 50 30 EEEAMO COc1ccc2c(c1O)[C@]13CC[N@@H+](C)[C@H](C2)[C@@H]1C=C(OC)C(=O)C3 ZINC000005223924 295277598 /nfs/dbraw/zinc/27/75/98/295277598.db2.gz INYYVPJSBIVGPH-QUJCMNEKSA-N 1 1 329.396 2.018 50 30 biogenic,in-vitro EEEAMO CCC1([C@](O)(C#CC[NH+](CCO)CCO)c2ccccc2)CCCC1 ZINC000002287069 462591475 /nfs/dbraw/zinc/59/14/75/462591475.db2.gz RCRWYFXYCCMUGE-NRFANRHFSA-N 1 1 345.483 2.135 50 30 EEEAMO CC[NH+]1CCN(c2oc(-c3ccc(OC)c(OC)c3)nc2C#N)CC1 ZINC000005177654 462647918 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N#CCCNC(=O)C[N@H+](Cc1ccc(Br)cc1)C1CC1 ZINC000026332230 526460210 /nfs/dbraw/zinc/46/02/10/526460210.db2.gz JSTLXMBAZHUDLK-UHFFFAOYSA-N 1 1 336.233 2.443 50 30 EEEAMO CC[C@@H](c1nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)o1)[NH+](C)C ZINC000003332122 210008993 /nfs/dbraw/zinc/00/89/93/210008993.db2.gz DMDJTTAZDUTRCJ-NHYWBVRUSA-N 1 1 339.465 2.229 50 30 EEEAMO N#Cc1ccc(NC(=O)N2CC[C@H](C[NH+]3CCOCC3)C2)cc1Cl ZINC000119760271 221394718 /nfs/dbraw/zinc/39/47/18/221394718.db2.gz VEWHZHBAPZGVPP-CYBMUJFWSA-N 1 1 348.834 2.398 50 30 EEEAMO COc1ccc(C[NH+]2CCN(c3ccc(C#N)cn3)CC2)cc1OC ZINC000037133001 132393373 /nfs/dbraw/zinc/39/33/73/132393373.db2.gz UOCQLJIYZAXGIU-UHFFFAOYSA-N 1 1 338.411 2.293 50 30 EEEAMO CCCc1nnsc1C(=O)NCC#CC[N@@H+](C)Cc1ccccc1 ZINC000075165154 462689875 /nfs/dbraw/zinc/68/98/75/462689875.db2.gz LEEFBXFKECZQAL-UHFFFAOYSA-N 1 1 342.468 2.356 50 30 EEEAMO C=CCc1ccc(OC[C@@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000019772719 463020893 /nfs/dbraw/zinc/02/08/93/463020893.db2.gz KDUGLTZTMQVDGV-UXLLHSPISA-N 1 1 335.444 2.273 50 30 EEEAMO C=CCc1ccc(OC[C@@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000019772719 463020897 /nfs/dbraw/zinc/02/08/97/463020897.db2.gz KDUGLTZTMQVDGV-UXLLHSPISA-N 1 1 335.444 2.273 50 30 EEEAMO C=CCSc1nc2ccccc2n1C[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000025605892 463131336 /nfs/dbraw/zinc/13/13/36/463131336.db2.gz KNAWYLGWNINYFP-CYBMUJFWSA-N 1 1 330.457 2.469 50 30 EEEAMO N#Cc1cccc(NC(=O)C[N@@H+](Cc2ccc(C(N)=O)cc2)C2CC2)c1 ZINC000027907555 463208376 /nfs/dbraw/zinc/20/83/76/463208376.db2.gz MPVMEURXQQTQCS-UHFFFAOYSA-N 1 1 348.406 2.260 50 30 EEEAMO N#Cc1cccc(NC(=O)C[N@H+](Cc2ccc(C(N)=O)cc2)C2CC2)c1 ZINC000027907555 463208382 /nfs/dbraw/zinc/20/83/82/463208382.db2.gz MPVMEURXQQTQCS-UHFFFAOYSA-N 1 1 348.406 2.260 50 30 EEEAMO COc1cc(C(=O)ON=C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)cc(OC)c1OC ZINC000000027593 522172140 /nfs/dbraw/zinc/17/21/40/522172140.db2.gz VRJOZKQKYDFLGF-OKILXGFUSA-N 1 1 348.399 2.482 50 30 biogenic,in-vitro EEEAMO COc1nccc(NCc2cc3n(n2)CC[N@@H+](CC(C)C)C3)c1C#N ZINC000091793704 218068044 /nfs/dbraw/zinc/06/80/44/218068044.db2.gz JUNFHLOPZUOXAT-UHFFFAOYSA-N 1 1 340.431 2.242 50 30 EEEAMO Cc1ccc(S(=O)(=O)NCC#CC[N@H+](C)Cc2ccccc2)s1 ZINC000085470669 462550091 /nfs/dbraw/zinc/55/00/91/462550091.db2.gz QFHJGKZXCWWZAA-UHFFFAOYSA-N 1 1 348.493 2.470 50 30 EEEAMO Cc1nnc(NCc2ccccc2C[NH+]2CCOCC2)c(C#N)c1C ZINC000024054569 463076795 /nfs/dbraw/zinc/07/67/95/463076795.db2.gz SUSQOBOHNAVFFV-UHFFFAOYSA-N 1 1 337.427 2.409 50 30 EEEAMO C=C(C)COc1ccccc1C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000055099582 463285066 /nfs/dbraw/zinc/28/50/66/463285066.db2.gz NHMFFRATKZOVJY-UHFFFAOYSA-N 1 1 338.473 2.155 50 30 EEEAMO C=CCNC(=O)C1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1 ZINC000030955081 518885042 /nfs/dbraw/zinc/88/50/42/518885042.db2.gz JBUZCTQPTWTYOD-UHFFFAOYSA-N 1 1 326.400 2.251 50 30 EEEAMO N#Cc1cc2c(ccn([C@@H]3CC[N@@H+](Cc4ccccc4)C3)c2=O)nc1O ZINC000067743668 215202010 /nfs/dbraw/zinc/20/20/10/215202010.db2.gz ISYTULJVOQHETL-MRXNPFEDSA-N 1 1 346.390 2.421 50 30 EEEAMO C[N@H+]1CCC[C@H](CCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000092107985 218122696 /nfs/dbraw/zinc/12/26/96/218122696.db2.gz GLADPXLJRLCIPX-GOSISDBHSA-N 1 1 340.471 2.329 50 30 EEEAMO CCOC(=O)[C@]1(CC#N)C[N@@H+](Cc2ccccc2)CCC12OCCO2 ZINC000382634732 258001607 /nfs/dbraw/zinc/00/16/07/258001607.db2.gz LUNGEURZPRWQAL-SFHVURJKSA-N 1 1 344.411 2.099 50 30 EEEAMO [NH2+]=C(NOC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccccc1 ZINC000008878278 258053866 /nfs/dbraw/zinc/05/38/66/258053866.db2.gz LBQAFOIGUNONBX-ZDUSSCGKSA-N 1 1 343.408 2.216 50 30 EEEAMO COc1ccc(C[NH+]2CCN(c3nnc(C)c(C)c3C#N)CC2)cc1 ZINC000024054886 463076460 /nfs/dbraw/zinc/07/64/60/463076460.db2.gz RBBNNJUADGAFIJ-UHFFFAOYSA-N 1 1 337.427 2.296 50 30 EEEAMO C=CCN1CC[C@]2(CN(C(=O)CC3CCCC3)CC[N@@H+]2C)CCC1=O ZINC000091604625 218031652 /nfs/dbraw/zinc/03/16/52/218031652.db2.gz GWTQXGDUTOKAST-FQEVSTJZSA-N 1 1 347.503 2.278 50 30 EEEAMO CN(C[C@@H]1CCCC[N@H+]1C)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000216941396 536421731 /nfs/dbraw/zinc/42/17/31/536421731.db2.gz OXGPJEOFTBHONK-SFHVURJKSA-N 1 1 328.456 2.365 50 30 EEEAMO C=C(C)COc1ccccc1C[N@H+]1CCC[C@H](C(=O)NCCCO)C1 ZINC000055344697 214309660 /nfs/dbraw/zinc/30/96/60/214309660.db2.gz MCIFANISOUMGRT-SFHVURJKSA-N 1 1 346.471 2.352 50 30 EEEAMO N#Cc1ccc(N2CC[N@@H+](CC3CCCCC3)[C@H](CCO)C2)nc1 ZINC000072419592 216207424 /nfs/dbraw/zinc/20/74/24/216207424.db2.gz HOZMHWXOUWYMBJ-GOSISDBHSA-N 1 1 328.460 2.407 50 30 EEEAMO CCN(CC(=O)NCCC#N)[C@@H]1CC[N@H+]([C@H](C)c2ccccc2)C1 ZINC000106632238 463528272 /nfs/dbraw/zinc/52/82/72/463528272.db2.gz BSYPXJFJGHGFSR-SJLPKXTDSA-N 1 1 328.460 2.174 50 30 EEEAMO CCn1cc(C[N@@H+]2C[C@@H](c3ccc(C)o3)[C@H](NC(C)=O)C2)cc1C#N ZINC000091818710 218070460 /nfs/dbraw/zinc/07/04/60/218070460.db2.gz RUJSUQQPBYWRMM-QZTJIDSGSA-N 1 1 340.427 2.385 50 30 EEEAMO COc1cc(C(=O)ONC(=[NH2+])c2ccccc2)cc(OC)c1OC ZINC000004803100 210280650 /nfs/dbraw/zinc/28/06/50/210280650.db2.gz VYSBOSOANCWIGF-UHFFFAOYSA-N 1 1 330.340 2.190 50 30 EEEAMO CCCCN(CC#Cc1ccccc1)C(=O)C[C@H]1CN(C)CC[N@H+]1C ZINC000065397704 462763522 /nfs/dbraw/zinc/76/35/22/462763522.db2.gz QTWZLGMPEHNETF-FQEVSTJZSA-N 1 1 341.499 2.303 50 30 EEEAMO CCCCN(CC#Cc1ccccc1)C(=O)C[C@H]1C[N@H+](C)CCN1C ZINC000065397704 462763525 /nfs/dbraw/zinc/76/35/25/462763525.db2.gz QTWZLGMPEHNETF-FQEVSTJZSA-N 1 1 341.499 2.303 50 30 EEEAMO CCCCN(CC#Cc1ccccc1)C(=O)C[C@H]1C[N@@H+](C)CCN1C ZINC000065397704 462763528 /nfs/dbraw/zinc/76/35/28/462763528.db2.gz QTWZLGMPEHNETF-FQEVSTJZSA-N 1 1 341.499 2.303 50 30 EEEAMO COC(=O)c1cccc(OC[C@H](O)C[N@H+](CCC#N)CC(C)C)c1 ZINC000006552526 522246193 /nfs/dbraw/zinc/24/61/93/522246193.db2.gz ULGWJAFIIXZFNX-MRXNPFEDSA-N 1 1 334.416 2.085 50 30 EEEAMO COC(=O)c1cccc(OC[C@H](O)C[N@@H+](CCC#N)CC(C)C)c1 ZINC000006552526 522246206 /nfs/dbraw/zinc/24/62/06/522246206.db2.gz ULGWJAFIIXZFNX-MRXNPFEDSA-N 1 1 334.416 2.085 50 30 EEEAMO CN(C[C@H]1CCCC[N@H+]1C)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000216941412 536443792 /nfs/dbraw/zinc/44/37/92/536443792.db2.gz OXGPJEOFTBHONK-GOSISDBHSA-N 1 1 328.456 2.365 50 30 EEEAMO CCn1ccc(C(=O)NC[C@@H]2CC[N@@H+](Cc3ccccc3C#N)C2)n1 ZINC000067769948 215208141 /nfs/dbraw/zinc/20/81/41/215208141.db2.gz AITOZHUOTICEJQ-HNNXBMFYSA-N 1 1 337.427 2.027 50 30 EEEAMO N#Cc1ccc(OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000023674169 212388967 /nfs/dbraw/zinc/38/89/67/212388967.db2.gz OHBAORJUGXLJBP-UHFFFAOYSA-N 1 1 335.407 2.281 50 30 EEEAMO Cc1ncc(C[N@H+]2CC[C@@H](Nc3nccnc3C#N)[C@@H](C)C2)s1 ZINC000110613682 220049130 /nfs/dbraw/zinc/04/91/30/220049130.db2.gz BOWLQIKOJRTRTF-SMDDNHRTSA-N 1 1 328.445 2.436 50 30 EEEAMO COc1ccccc1CC(=O)ONC(=[NH2+])c1ccc(OC)c(OC)c1 ZINC000008573018 262520839 /nfs/dbraw/zinc/52/08/39/262520839.db2.gz CNTHELRZBOGIMT-UHFFFAOYSA-N 1 1 344.367 2.119 50 30 EEEAMO CCC#CC[N@H+]1CCC[C@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1 ZINC000077486001 462994084 /nfs/dbraw/zinc/99/40/84/462994084.db2.gz KOAXCWBBGQNZSL-FQEVSTJZSA-N 1 1 340.471 2.403 50 30 EEEAMO CC[NH+]1CCN(c2oc(COc3ccc(OC)cc3)nc2C#N)CC1 ZINC000026580387 463167304 /nfs/dbraw/zinc/16/73/04/463167304.db2.gz XZCFYTAHIAZEMJ-UHFFFAOYSA-N 1 1 342.399 2.276 50 30 EEEAMO COc1ccc(C(=[NH2+])NOC(=O)COc2cccc(C)c2)cc1OC ZINC000004318690 523367647 /nfs/dbraw/zinc/36/76/47/523367647.db2.gz QYDMKKRITUAQJB-UHFFFAOYSA-N 1 1 344.367 2.255 50 30 EEEAMO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCN(C(=O)c2ccc(C)c(C)c2)CC1 ZINC001198015786 1284928204 /nfs/dbraw/zinc/92/82/04/1284928204.db2.gz OTOVAIVCCVKOJC-QGZVFWFLSA-N 1 1 343.471 2.142 50 30 EEEAMO C=CCNC(=O)[C@@H](C)[N@H+]1CCCN(C(=O)c2ccc(C)c(C)c2)CC1 ZINC001198015786 1284928210 /nfs/dbraw/zinc/92/82/10/1284928210.db2.gz OTOVAIVCCVKOJC-QGZVFWFLSA-N 1 1 343.471 2.142 50 30 EEEAMO N#Cc1cccc(C[N@@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)c1 ZINC000072423502 216212740 /nfs/dbraw/zinc/21/27/40/216212740.db2.gz SBWPUAHXAUTUNP-RBUKOAKNSA-N 1 1 341.455 2.144 50 30 EEEAMO C=CC[C@]1(CO)CCC[N@@H+](CCC(=O)NCc2ccc(F)cc2)C1 ZINC000091794164 462908084 /nfs/dbraw/zinc/90/80/84/462908084.db2.gz AAFFANCAWYENGT-IBGZPJMESA-N 1 1 334.435 2.483 50 30 EEEAMO C[N@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)COc1ccc(CC#N)cc1 ZINC000106661808 463530547 /nfs/dbraw/zinc/53/05/47/463530547.db2.gz BKLFRFXIJCIGRT-QZTJIDSGSA-N 1 1 327.428 2.217 50 30 EEEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@]3(CNC(=O)O3)CC2)s1 ZINC000828305620 800672049 /nfs/dbraw/zinc/67/20/49/800672049.db2.gz YSSWZGZCNIVVDM-SFHVURJKSA-N 1 1 348.468 2.335 50 30 EEEAMO CCCSc1ncc(C[N@@H+]2CCCn3nc(C#N)cc3C2)cn1 ZINC000055182760 214283939 /nfs/dbraw/zinc/28/39/39/214283939.db2.gz XYIBYLAGSUFATG-UHFFFAOYSA-N 1 1 328.445 2.453 50 30 EEEAMO CCCSc1ncc(C[N@H+]2CCCn3nc(C#N)cc3C2)cn1 ZINC000055182760 214283940 /nfs/dbraw/zinc/28/39/40/214283940.db2.gz XYIBYLAGSUFATG-UHFFFAOYSA-N 1 1 328.445 2.453 50 30 EEEAMO Cc1[nH]c(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)cc1C#N ZINC000095372543 218305732 /nfs/dbraw/zinc/30/57/32/218305732.db2.gz CGZASTFIWPNUTG-CRAIPNDOSA-N 1 1 349.438 2.326 50 30 EEEAMO Cc1[nH]c(C[N@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)cc1C#N ZINC000095372543 218305735 /nfs/dbraw/zinc/30/57/35/218305735.db2.gz CGZASTFIWPNUTG-CRAIPNDOSA-N 1 1 349.438 2.326 50 30 EEEAMO CSc1nc(-c2ccccc2)c(C#N)c(N2CC[NH+](C)CC2)n1 ZINC000007995276 462761632 /nfs/dbraw/zinc/76/16/32/462761632.db2.gz YIHVLOMJEBFYPV-UHFFFAOYSA-N 1 1 325.441 2.489 50 30 EEEAMO COc1ccc([C@H]2NC(=N)NC(Nc3ccccc3)=[NH+]2)cc1OC ZINC000019798670 463022694 /nfs/dbraw/zinc/02/26/94/463022694.db2.gz MAEYMGYDYJVMAQ-HNNXBMFYSA-N 1 1 325.372 2.107 50 30 EEEAMO COc1nccc(N2C[C@@H]3CC[N@@H+](Cc4cccc(C)n4)[C@@H]3C2)c1C#N ZINC000082083196 463512390 /nfs/dbraw/zinc/51/23/90/463512390.db2.gz ITAJOSUUMZFEEG-HNAYVOBHSA-N 1 1 349.438 2.376 50 30 EEEAMO COc1nccc(N2CC[N@H+](C3CCCCC3)[C@@H](CCO)C2)c1C#N ZINC000106964865 463555326 /nfs/dbraw/zinc/55/53/26/463555326.db2.gz NYANRBBQSRFIMZ-INIZCTEOSA-N 1 1 344.459 2.168 50 30 EEEAMO C[C@@H]1C[NH+](C[C@H]2CCCN2C(=O)c2cccc(C#N)c2)C[C@@H](C)O1 ZINC000106152898 288202843 /nfs/dbraw/zinc/20/28/43/288202843.db2.gz YRGAGXWGSYPXGP-IIDMSEBBSA-N 1 1 327.428 2.272 50 30 EEEAMO C=C(C)C[N@H+](C)C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012003281 462842324 /nfs/dbraw/zinc/84/23/24/462842324.db2.gz AEEHVLDWDUDUFK-GOSISDBHSA-N 1 1 338.398 2.326 50 30 EEEAMO COCCN1C[C@]2(CCC[N@@H+](Cc3ccccc3C#N)C2)CCC1=O ZINC000077376278 462975250 /nfs/dbraw/zinc/97/52/50/462975250.db2.gz PUSMOGSESMDLSA-HXUWFJFHSA-N 1 1 341.455 2.409 50 30 EEEAMO CCOC(=O)[C@H]1CCC[N@@H+](CCC(=O)Nc2sccc2C#N)C1 ZINC000021365099 212223072 /nfs/dbraw/zinc/22/30/72/212223072.db2.gz VSUVCBGJHFJQIJ-ZDUSSCGKSA-N 1 1 335.429 2.223 50 30 EEEAMO CC[C@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC[N@H+]1C(C)C ZINC000067855577 463057620 /nfs/dbraw/zinc/05/76/20/463057620.db2.gz RPLMKKGXXDIYNS-HNNXBMFYSA-N 1 1 332.444 2.347 50 30 EEEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1ccccc1OC ZINC000036102749 518305964 /nfs/dbraw/zinc/30/59/64/518305964.db2.gz OMHDLFRWYSIXKT-KRWDZBQOSA-N 1 1 329.396 2.301 50 30 EEEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1ccccc1OC ZINC000036102749 518305965 /nfs/dbraw/zinc/30/59/65/518305965.db2.gz OMHDLFRWYSIXKT-KRWDZBQOSA-N 1 1 329.396 2.301 50 30 EEEAMO C[N@@H+]1CCN(C(=O)c2cccc(-c3ccc(C#N)cc3)c2)C[C@@H]1CCO ZINC000426628347 536407450 /nfs/dbraw/zinc/40/74/50/536407450.db2.gz VZLBKAJIPBPOHH-FQEVSTJZSA-N 1 1 349.434 2.364 50 30 EEEAMO C[N@H+]1CCN(C(=O)c2cccc(-c3ccc(C#N)cc3)c2)C[C@@H]1CCO ZINC000426628347 536407453 /nfs/dbraw/zinc/40/74/53/536407453.db2.gz VZLBKAJIPBPOHH-FQEVSTJZSA-N 1 1 349.434 2.364 50 30 EEEAMO C#CC[N@H+]1CCCC[C@@H]1C(=O)N(C)C[C@H]1OCCc2ccccc21 ZINC000072230271 216070640 /nfs/dbraw/zinc/07/06/40/216070640.db2.gz MNFVRDUYUAYVNU-RTBURBONSA-N 1 1 326.440 2.247 50 30 EEEAMO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N(C)C[C@H]1OCCc2ccccc21 ZINC000072230271 216070644 /nfs/dbraw/zinc/07/06/44/216070644.db2.gz MNFVRDUYUAYVNU-RTBURBONSA-N 1 1 326.440 2.247 50 30 EEEAMO CCc1nnc(CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)o1 ZINC000032893568 463399534 /nfs/dbraw/zinc/39/95/34/463399534.db2.gz QRJHTWAJCALKLP-UHFFFAOYSA-N 1 1 325.416 2.212 50 30 EEEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(C)cc1C)C[C@H]1CCCO1 ZINC000036100885 463433876 /nfs/dbraw/zinc/43/38/76/463433876.db2.gz LDMUZHRTKAAVBX-VQTJNVASSA-N 1 1 331.456 2.295 50 30 EEEAMO N#Cc1ccccc1C[N@@H+]1CC[C@@H](CNC(=O)NCc2ccco2)C1 ZINC000067872985 215238273 /nfs/dbraw/zinc/23/82/73/215238273.db2.gz XQBCCRZWTCHQDS-HNNXBMFYSA-N 1 1 338.411 2.473 50 30 EEEAMO CC(C)[N@H+]1CCc2nc(N)c(C#N)c(-c3ccc(C#CCO)cc3)c2C1 ZINC000072170307 216062315 /nfs/dbraw/zinc/06/23/15/216062315.db2.gz VGJQCDNLVOSGOB-UHFFFAOYSA-N 1 1 346.434 2.313 50 30 EEEAMO C=CCN1CCN(CCn2cc(C[N@@H+]3CCC[C@H](C)C3)c(C)n2)CC1 ZINC000065397977 462764042 /nfs/dbraw/zinc/76/40/42/462764042.db2.gz MGOMUFJRZKUFIH-SFHVURJKSA-N 1 1 345.535 2.227 50 30 EEEAMO COC(=O)[C@@H](C)C[N@@H+](CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1 ZINC000058394350 463592367 /nfs/dbraw/zinc/59/23/67/463592367.db2.gz DWDDDSGHCNUMRN-HNNXBMFYSA-N 1 1 345.443 2.058 50 30 EEEAMO C[NH+](C)[C@@H](CNC(=O)c1ccc(C#CC(C)(C)O)o1)c1ccco1 ZINC000952972091 796112009 /nfs/dbraw/zinc/11/20/09/796112009.db2.gz ZHJWVOQGDDHZAJ-AWEZNQCLSA-N 1 1 330.384 2.028 50 30 EEEAMO C=CCC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1ccc(C)cc1 ZINC000036101713 518716063 /nfs/dbraw/zinc/71/60/63/518716063.db2.gz DVFMJVWAXYBYFP-HXUWFJFHSA-N 1 1 332.488 2.456 50 30 EEEAMO COc1cc(C#N)c(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1OC ZINC000001425567 462582763 /nfs/dbraw/zinc/58/27/63/462582763.db2.gz FCUHNMGEMCNHJX-STQMWFEESA-N 1 1 331.416 2.492 50 30 EEEAMO C=C(C)C[N@@H+](CC)C[C@@H](O)COc1ccc(C(=O)OC)cc1OC ZINC000006583827 462690575 /nfs/dbraw/zinc/69/05/75/462690575.db2.gz OFQPPFRXBUVCOE-OAHLLOKOSA-N 1 1 337.416 2.120 50 30 EEEAMO N#Cc1ccc(C[N@@H+]2CCC[C@]3(CCC(=O)N(CCCO)C3)C2)cc1 ZINC000082114728 463515501 /nfs/dbraw/zinc/51/55/01/463515501.db2.gz SNACLFIEFBPFLJ-FQEVSTJZSA-N 1 1 341.455 2.145 50 30 EEEAMO C=CCOc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(N)=O)cc1 ZINC000524728995 467639088 /nfs/dbraw/zinc/63/90/88/467639088.db2.gz SPHHOWLSFQWFJE-YSIASYRMSA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO C=CCOc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(N)=O)cc1 ZINC000524728995 467639092 /nfs/dbraw/zinc/63/90/92/467639092.db2.gz SPHHOWLSFQWFJE-YSIASYRMSA-N 1 1 344.455 2.405 50 30 biogenic EEEAMO COCC[N@@H+]1CC[C@@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000952975450 796119225 /nfs/dbraw/zinc/11/92/25/796119225.db2.gz IUUBXQJFDHHPAN-FQEVSTJZSA-N 1 1 344.499 2.209 50 30 EEEAMO COCC[N@H+]1CC[C@@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000952975450 796119231 /nfs/dbraw/zinc/11/92/31/796119231.db2.gz IUUBXQJFDHHPAN-FQEVSTJZSA-N 1 1 344.499 2.209 50 30 EEEAMO COCCN1CC[C@@H](C[N@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000952975450 796119235 /nfs/dbraw/zinc/11/92/35/796119235.db2.gz IUUBXQJFDHHPAN-FQEVSTJZSA-N 1 1 344.499 2.209 50 30 EEEAMO COCCN1CC[C@@H](C[N@@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000952975450 796119238 /nfs/dbraw/zinc/11/92/38/796119238.db2.gz IUUBXQJFDHHPAN-FQEVSTJZSA-N 1 1 344.499 2.209 50 30 EEEAMO CC[N@@H+](CC(=O)NC1(C#N)CCCC1)C[C@H]1COc2ccccc2O1 ZINC000036726039 276083089 /nfs/dbraw/zinc/08/30/89/276083089.db2.gz FCTWGLUHBNZCSN-HNNXBMFYSA-N 1 1 343.427 2.101 50 30 EEEAMO CC[N@H+](CC(=O)NC1(C#N)CCCC1)C[C@H]1COc2ccccc2O1 ZINC000036726039 276083091 /nfs/dbraw/zinc/08/30/91/276083091.db2.gz FCTWGLUHBNZCSN-HNNXBMFYSA-N 1 1 343.427 2.101 50 30 EEEAMO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229219855 464193801 /nfs/dbraw/zinc/19/38/01/464193801.db2.gz DNUBYVQBTSGRIX-LSDHHAIUSA-N 1 1 329.448 2.320 50 30 EEEAMO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229219855 464193808 /nfs/dbraw/zinc/19/38/08/464193808.db2.gz DNUBYVQBTSGRIX-LSDHHAIUSA-N 1 1 329.448 2.320 50 30 EEEAMO N#Cc1cccnc1NC[C@@H]1CC[N@H+](Cc2ccc3c(c2)OC(=O)C3)C1 ZINC000065502609 462783604 /nfs/dbraw/zinc/78/36/04/462783604.db2.gz LBUNDFXMYJFWGT-HNNXBMFYSA-N 1 1 348.406 2.349 50 30 EEEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1ccccc1OC ZINC000036102751 518313622 /nfs/dbraw/zinc/31/36/22/518313622.db2.gz OMHDLFRWYSIXKT-QGZVFWFLSA-N 1 1 329.396 2.301 50 30 EEEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1ccccc1OC ZINC000036102751 518313627 /nfs/dbraw/zinc/31/36/27/518313627.db2.gz OMHDLFRWYSIXKT-QGZVFWFLSA-N 1 1 329.396 2.301 50 30 EEEAMO C=CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)CC(C)C)CC1 ZINC000036254703 518925941 /nfs/dbraw/zinc/92/59/41/518925941.db2.gz ROGUYESCSZOGCJ-SFHVURJKSA-N 1 1 335.492 2.038 50 30 EEEAMO C=CCN1C[C@H](C(=O)Nc2ccccc2Cn2cc[nH+]c2C)CC1=O ZINC000952862353 796040639 /nfs/dbraw/zinc/04/06/39/796040639.db2.gz OWJROIGHZWOMCD-MRXNPFEDSA-N 1 1 338.411 2.213 50 30 EEEAMO COc1ccc2c(c1O)[C@]13CC[N@@H+](C)[C@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000005510156 462662142 /nfs/dbraw/zinc/66/21/42/462662142.db2.gz INYYVPJSBIVGPH-VPZZIHKRSA-N 1 1 329.396 2.018 50 30 biogenic,in-vitro EEEAMO C=CCNc1ccccc1C(=O)NCC[C@H](C)N1CC[NH+](C)CC1 ZINC000065495147 462781963 /nfs/dbraw/zinc/78/19/63/462781963.db2.gz ICMLWFMLADUZKK-INIZCTEOSA-N 1 1 330.476 2.040 50 30 EEEAMO C[C@@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058265341 463562118 /nfs/dbraw/zinc/56/21/18/463562118.db2.gz CBTFCQWWTDAXQN-AWEZNQCLSA-N 1 1 329.448 2.320 50 30 EEEAMO C=CCNC(=O)[C@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000015074342 518929535 /nfs/dbraw/zinc/92/95/35/518929535.db2.gz HLERGTQFAYACJS-SFHVURJKSA-N 1 1 342.487 2.060 50 30 EEEAMO COc1ccccc1CC(=[NH2+])NOC(=O)COc1ccc(C)cc1 ZINC000004191923 524367265 /nfs/dbraw/zinc/36/72/65/524367265.db2.gz OVXLFPQUWACEAQ-UHFFFAOYSA-N 1 1 328.368 2.441 50 30 EEEAMO C[N@H+]1CCN2CCN(Cc3ccc(-c4ccccc4C#N)o3)C[C@@H]2C1 ZINC000216402910 241188339 /nfs/dbraw/zinc/18/83/39/241188339.db2.gz JHWNJQLEYYEWJO-KRWDZBQOSA-N 1 1 336.439 2.250 50 30 EEEAMO CC[C@@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC[N@H+]1C(C)C ZINC000067855576 463057187 /nfs/dbraw/zinc/05/71/87/463057187.db2.gz RPLMKKGXXDIYNS-OAHLLOKOSA-N 1 1 332.444 2.347 50 30 EEEAMO COc1ccc(C(=O)ONC(=[NH2+])c2ccc(OC)c(OC)c2)cc1 ZINC000004191544 523768101 /nfs/dbraw/zinc/76/81/01/523768101.db2.gz DMKLDRHNNLVUFN-UHFFFAOYSA-N 1 1 330.340 2.190 50 30 biogenic EEEAMO CCC#CC[N@@H+]1CCCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 ZINC001772819972 1410372248 /nfs/dbraw/zinc/37/22/48/1410372248.db2.gz ZCYXQSVJXPRNPK-UHFFFAOYSA-N 1 1 336.439 2.434 50 30 EEEAMO CCC#CC[N@H+]1CCCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 ZINC001772819972 1410372252 /nfs/dbraw/zinc/37/22/52/1410372252.db2.gz ZCYXQSVJXPRNPK-UHFFFAOYSA-N 1 1 336.439 2.434 50 30 EEEAMO N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(N)=[NH2+])ccc3c2)cc1 ZINC000003874467 210082045 /nfs/dbraw/zinc/08/20/45/210082045.db2.gz MQQNFDZXWVTQEH-UHFFFAOYSA-N 1 1 347.378 2.248 50 30 world EEEAMO N#Cc1cccc(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000021822173 212254208 /nfs/dbraw/zinc/25/42/08/212254208.db2.gz DMFLFWBNBFJJKW-UHFFFAOYSA-N 1 1 334.423 2.315 50 30 EEEAMO COCCC[N@H+]1CC[C@H](CNC(=O)Nc2ccc(C#N)cc2F)C1 ZINC000096151131 463187977 /nfs/dbraw/zinc/18/79/77/463187977.db2.gz KWBISRIAFYMTLD-CQSZACIVSA-N 1 1 334.395 2.177 50 30 EEEAMO CCn1cc(C[N@H+]2CCC[C@H](c3nc(CCOC)no3)C2)cc1C#N ZINC000072130676 216021116 /nfs/dbraw/zinc/02/11/16/216021116.db2.gz KCADZRJRXQFQKP-HNNXBMFYSA-N 1 1 343.431 2.331 50 30 EEEAMO C=CCN1CC[C@]2(C[N@H+](CCCCCF)CCN2C)CCC1=O ZINC000091535823 218019537 /nfs/dbraw/zinc/01/95/37/218019537.db2.gz HDZDGQXKHRHYCZ-SFHVURJKSA-N 1 1 325.472 2.311 50 30 EEEAMO C=CCN1CC[C@]2(CN(CCCCCF)CC[N@H+]2C)CCC1=O ZINC000091535823 218019538 /nfs/dbraw/zinc/01/95/38/218019538.db2.gz HDZDGQXKHRHYCZ-SFHVURJKSA-N 1 1 325.472 2.311 50 30 EEEAMO C=CCN1CC[C@]2(CN(CCCCCF)CC[N@@H+]2C)CCC1=O ZINC000091535823 218019540 /nfs/dbraw/zinc/01/95/40/218019540.db2.gz HDZDGQXKHRHYCZ-SFHVURJKSA-N 1 1 325.472 2.311 50 30 EEEAMO C=CCc1ccc(OC[C@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000015659182 462958729 /nfs/dbraw/zinc/95/87/29/462958729.db2.gz KDUGLTZTMQVDGV-HLLBOEOZSA-N 1 1 335.444 2.273 50 30 EEEAMO C=CCc1ccc(OC[C@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000015659182 462958735 /nfs/dbraw/zinc/95/87/35/462958735.db2.gz KDUGLTZTMQVDGV-HLLBOEOZSA-N 1 1 335.444 2.273 50 30 EEEAMO Cc1nnc(N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c(C#N)c1C ZINC000024054898 463076167 /nfs/dbraw/zinc/07/61/67/463076167.db2.gz UUOZDHYADUCHCO-UHFFFAOYSA-N 1 1 349.438 2.222 50 30 EEEAMO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000426739128 535635727 /nfs/dbraw/zinc/63/57/27/535635727.db2.gz XBIMJBANVVSDKY-HKUYNNGSSA-N 1 1 342.439 2.029 50 30 EEEAMO CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000426739128 535635732 /nfs/dbraw/zinc/63/57/32/535635732.db2.gz XBIMJBANVVSDKY-HKUYNNGSSA-N 1 1 342.439 2.029 50 30 EEEAMO C=C(C)COc1cccc(C(=O)NC(C)(C)C[NH+]2CCN(C)CC2)c1 ZINC000055168903 214282498 /nfs/dbraw/zinc/28/24/98/214282498.db2.gz KHDFEEPPYPSNNQ-UHFFFAOYSA-N 1 1 345.487 2.397 50 30 EEEAMO CCCS(=O)(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000067714475 215192444 /nfs/dbraw/zinc/19/24/44/215192444.db2.gz RVZKTWJMGSUSFI-HNNXBMFYSA-N 1 1 335.473 2.100 50 30 EEEAMO CCCS(=O)(=O)NC[C@@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000067714475 215192446 /nfs/dbraw/zinc/19/24/46/215192446.db2.gz RVZKTWJMGSUSFI-HNNXBMFYSA-N 1 1 335.473 2.100 50 30 EEEAMO C=CCN1CC[C@@]2(CN(C(=O)OCCCC)CC[N@H+]2C)CCC1=O ZINC000091603574 462892168 /nfs/dbraw/zinc/89/21/68/462892168.db2.gz GMKUNHKMNPLYEE-GOSISDBHSA-N 1 1 337.464 2.108 50 30 EEEAMO N#Cc1cccnc1N1CC[N@H+](Cc2ccc(F)cc2)[C@@H](CCO)C1 ZINC000106996823 463555106 /nfs/dbraw/zinc/55/51/06/463555106.db2.gz VYPVKYZPLFKYGN-SFHVURJKSA-N 1 1 340.402 2.166 50 30 EEEAMO N#Cc1cccnc1N1CC[N@@H+](Cc2ccc(F)cc2)[C@@H](CCO)C1 ZINC000106996823 463555113 /nfs/dbraw/zinc/55/51/13/463555113.db2.gz VYPVKYZPLFKYGN-SFHVURJKSA-N 1 1 340.402 2.166 50 30 EEEAMO C=CCOC[C@@H](O)C[N@H+](CC)C[C@@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000036146642 213073238 /nfs/dbraw/zinc/07/32/38/213073238.db2.gz STGLJSQJJUXKBB-WMZOPIPTSA-N 1 1 348.443 2.074 50 30 EEEAMO N#Cc1cccc(N2CC[N@@H+](CC3CCCCC3)[C@H](CCO)C2)n1 ZINC000072463078 216245182 /nfs/dbraw/zinc/24/51/82/216245182.db2.gz NMFMUNUWVXWZTM-GOSISDBHSA-N 1 1 328.460 2.407 50 30 EEEAMO COCC[C@@H]1C[N@@H+](CCCC(=O)Nc2ccc(C#N)cc2)CCO1 ZINC000244691554 243056552 /nfs/dbraw/zinc/05/65/52/243056552.db2.gz JEWYMELXTYVFBG-QGZVFWFLSA-N 1 1 331.416 2.014 50 30 EEEAMO CN1CCC[C@]2(CC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)C1=O ZINC000067866975 277086487 /nfs/dbraw/zinc/08/64/87/277086487.db2.gz FUBJJONILRBXGQ-LJQANCHMSA-N 1 1 346.496 2.315 50 30 EEEAMO COc1ccc(OC)c(NC(=S)NCCC[NH+]2CCOCC2)c1 ZINC000013522404 462894133 /nfs/dbraw/zinc/89/41/33/462894133.db2.gz CJNQRSYYHLQVEF-UHFFFAOYSA-N 1 1 339.461 2.124 50 30 EEEAMO C=CCOC[C@H](O)C[N@H+](CC)C[C@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000104984686 463432359 /nfs/dbraw/zinc/43/23/59/463432359.db2.gz STGLJSQJJUXKBB-SJLPKXTDSA-N 1 1 348.443 2.074 50 30 EEEAMO C=C(C)COc1ccccc1C[NH+]1CCN(c2cn[nH]c(=O)c2)CC1 ZINC000055284847 518621548 /nfs/dbraw/zinc/62/15/48/518621548.db2.gz ARPNAPHKPXWSIM-UHFFFAOYSA-N 1 1 340.427 2.459 50 30 EEEAMO 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C=CCNC(=S)N(CCC[NH+]1CCOCC1)Cc1ccccc1 ZINC000019897844 212080754 /nfs/dbraw/zinc/08/07/54/212080754.db2.gz NSNZDVNDKWPDRS-UHFFFAOYSA-N 1 1 333.501 2.271 50 30 EEEAMO CCCCc1nc(N2CC[NH+](CCO)CC2)c(C#N)c2c1CCCC2 ZINC000020590922 463028842 /nfs/dbraw/zinc/02/88/42/463028842.db2.gz LJFXITNCZUIUIE-UHFFFAOYSA-N 1 1 342.487 2.289 50 30 EEEAMO C[N@@H+]1CCN(C(=O)COc2ccccc2C#N)[C@@H](c2ccccc2)C1 ZINC000030029168 463285988 /nfs/dbraw/zinc/28/59/88/463285988.db2.gz FRZFIIIUPBJETF-GOSISDBHSA-N 1 1 335.407 2.452 50 30 EEEAMO C[N@H+]1CCN(C(=O)COc2ccccc2C#N)[C@@H](c2ccccc2)C1 ZINC000030029168 463285993 /nfs/dbraw/zinc/28/59/93/463285993.db2.gz FRZFIIIUPBJETF-GOSISDBHSA-N 1 1 335.407 2.452 50 30 EEEAMO COc1ccccc1CC(=[NH2+])NOC(=O)c1ccc(OC)c(OC)c1 ZINC000004171326 524366534 /nfs/dbraw/zinc/36/65/34/524366534.db2.gz RDUXHEIFRMJTMH-UHFFFAOYSA-N 1 1 344.367 2.384 50 30 EEEAMO Cc1ccc(NC(=O)C[NH+](C)C)c(NC(=O)c2ccc(C#N)nc2)c1 ZINC000952972476 796111896 /nfs/dbraw/zinc/11/18/96/796111896.db2.gz 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ZINC000299794026 258099199 /nfs/dbraw/zinc/09/91/99/258099199.db2.gz HXDSCPNYGMAAMC-KRWDZBQOSA-N 1 1 336.399 2.134 50 30 EEEAMO N#Cc1ccc(NC(=O)N[C@H]2CCC[N@@H+](Cc3cccnc3)C2)cn1 ZINC000299794026 258099201 /nfs/dbraw/zinc/09/92/01/258099201.db2.gz HXDSCPNYGMAAMC-KRWDZBQOSA-N 1 1 336.399 2.134 50 30 EEEAMO C[NH+]1CCN(/C(=N/c2ccccc2)NC(=O)c2ccc(F)cc2)CC1 ZINC000015729134 462961193 /nfs/dbraw/zinc/96/11/93/462961193.db2.gz ZAKJMUDFRRESLH-UHFFFAOYSA-N 1 1 340.402 2.491 50 30 EEEAMO CN(C)c1ccc(C=[NH+]Nc2cn[nH]c(=O)c2Br)cc1 ZINC000096300394 463234375 /nfs/dbraw/zinc/23/43/75/463234375.db2.gz JUNKVTAHROYPFO-CHHVJCJISA-N 1 1 336.193 2.044 50 30 EEEAMO CC[N@H+]1CCC[C@@H]1CNC(=O)CCCOc1ccc(C#N)cc1OC ZINC000032930885 463403202 /nfs/dbraw/zinc/40/32/02/463403202.db2.gz VCRRRQRWAJPWHF-MRXNPFEDSA-N 1 1 345.443 2.326 50 30 EEEAMO C=CCn1cc(C[NH2+]CC(=O)Nc2cc(C)ccc2OC)c(C)n1 ZINC000055255360 519280103 /nfs/dbraw/zinc/28/01/03/519280103.db2.gz PKHLSTDQVQROKV-UHFFFAOYSA-N 1 1 328.416 2.423 50 30 EEEAMO COc1ccc(C(=[NH2+])NOC(=O)COc2ccccc2C)cc1OC ZINC000004318684 523366007 /nfs/dbraw/zinc/36/60/07/523366007.db2.gz VMIJHFNMLKIEFL-UHFFFAOYSA-N 1 1 344.367 2.255 50 30 EEEAMO C[N@H+]1CCC[C@@H](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067673414 215179027 /nfs/dbraw/zinc/17/90/27/215179027.db2.gz OUUKTNROPMYXLQ-KRWDZBQOSA-N 1 1 328.456 2.271 50 30 EEEAMO C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@@H]1CCCC[N@@H+]1C)CC2 ZINC000091663764 218043223 /nfs/dbraw/zinc/04/32/23/218043223.db2.gz QUYWQRCVAZOMPG-KRWDZBQOSA-N 1 1 347.503 2.278 50 30 EEEAMO C=C(C)C[NH+]1CCN(C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 ZINC000061966148 462604832 /nfs/dbraw/zinc/60/48/32/462604832.db2.gz MZWKOPLGUVQJLG-UHFFFAOYSA-N 1 1 348.472 2.061 50 30 EEEAMO N#Cc1ccc(OCC[NH+]2CCN(c3cc(C#N)ccn3)CC2)cc1 ZINC000029445568 463257662 /nfs/dbraw/zinc/25/76/62/463257662.db2.gz IWPNILLUBLDSQU-UHFFFAOYSA-N 1 1 333.395 2.026 50 30 EEEAMO C=CCNC(=O)c1ccc(C[N@@H+]2CCC[C@H](C(=O)N(CC)CC)C2)o1 ZINC000034684487 463428555 /nfs/dbraw/zinc/42/85/55/463428555.db2.gz AGOBNVZOAICBEO-HNNXBMFYSA-N 1 1 347.459 2.276 50 30 EEEAMO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](CS(C)(=O)=O)C2)cc1 ZINC000824864187 800297272 /nfs/dbraw/zinc/29/72/72/800297272.db2.gz MDYOIOYOJKWVCO-GOSISDBHSA-N 1 1 349.496 2.066 50 30 EEEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](CS(C)(=O)=O)C2)cc1 ZINC000824864187 800297280 /nfs/dbraw/zinc/29/72/80/800297280.db2.gz MDYOIOYOJKWVCO-GOSISDBHSA-N 1 1 349.496 2.066 50 30 EEEAMO CCc1cc(C(=O)NC[C@H]2CC[N@@H+](Cc3cccc(C#N)c3)C2)on1 ZINC000067757751 215205845 /nfs/dbraw/zinc/20/58/45/215205845.db2.gz FKWWEWHHLYVCAJ-MRXNPFEDSA-N 1 1 338.411 2.361 50 30 EEEAMO CC(=O)N1CCC2(CC1)CC[N@@H+](Cc1ccc(C#N)cc1)C[C@H]2CO ZINC000097551484 219035478 /nfs/dbraw/zinc/03/54/78/219035478.db2.gz SGLLHKAHFPWYNN-IBGZPJMESA-N 1 1 341.455 2.001 50 30 EEEAMO COc1cc(C#N)c(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)cc1OC ZINC000001425566 462582741 /nfs/dbraw/zinc/58/27/41/462582741.db2.gz FCUHNMGEMCNHJX-CHWSQXEVSA-N 1 1 331.416 2.492 50 30 EEEAMO C=CC[NH+]1CCN(c2nc3sc(C)c(C)c3c3ncnn32)CC1 ZINC000013627800 462897387 /nfs/dbraw/zinc/89/73/87/462897387.db2.gz BUTIPIXLIMTLDL-UHFFFAOYSA-N 1 1 328.445 2.264 50 30 EEEAMO C[C@H]1C[NH+](C(C)(C)CNC(=O)NCC#Cc2ccccc2)C[C@H](C)O1 ZINC000032802844 463395718 /nfs/dbraw/zinc/39/57/18/463395718.db2.gz VFSMSXQRIRSHGO-IRXDYDNUSA-N 1 1 343.471 2.225 50 30 EEEAMO Cc1cc([C@H]2CCC[N@H+](C[C@@H](O)COc3ccc(C#N)cc3)C2)n[nH]1 ZINC000107505782 463572965 /nfs/dbraw/zinc/57/29/65/463572965.db2.gz JPOWTANSJZRTNB-DLBZAZTESA-N 1 1 340.427 2.209 50 30 EEEAMO Cc1cc([C@H]2CCC[N@@H+](C[C@@H](O)COc3ccc(C#N)cc3)C2)n[nH]1 ZINC000107505782 463572970 /nfs/dbraw/zinc/57/29/70/463572970.db2.gz JPOWTANSJZRTNB-DLBZAZTESA-N 1 1 340.427 2.209 50 30 EEEAMO Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC[C@@H](C[NH+]2CCCCC2)C1 ZINC000077506072 462997336 /nfs/dbraw/zinc/99/73/36/462997336.db2.gz HOUFAGZYGHVAPO-HNNXBMFYSA-N 1 1 342.443 2.305 50 30 EEEAMO Cc1nnc(N2CC[NH+](CCOc3ccccc3)CC2)c(C#N)c1C ZINC000024054101 463076947 /nfs/dbraw/zinc/07/69/47/463076947.db2.gz YNLOCRKGFXSYIW-UHFFFAOYSA-N 1 1 337.427 2.166 50 30 EEEAMO N#Cc1ccccc1C[N@@H+]1CCC[C@]2(CCC(=O)N(CCCO)C2)C1 ZINC000082167322 463521703 /nfs/dbraw/zinc/52/17/03/463521703.db2.gz YMMDVFSZZWBZAT-FQEVSTJZSA-N 1 1 341.455 2.145 50 30 EEEAMO C=C(C)COc1ccccc1C[N@H+]1CCC[C@@H](C(=O)NCCCO)C1 ZINC000055344701 214310059 /nfs/dbraw/zinc/31/00/59/214310059.db2.gz MCIFANISOUMGRT-GOSISDBHSA-N 1 1 346.471 2.352 50 30 EEEAMO CN(C)c1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)cn1 ZINC000067856261 463057988 /nfs/dbraw/zinc/05/79/88/463057988.db2.gz WSIJRXIPZPBNGU-SWLSCSKDSA-N 1 1 334.427 2.355 50 30 EEEAMO N#CC1(NC(=O)C[N@@H+]2CC[C@@H](CNc3ccccn3)C2)CCCCC1 ZINC000097200575 463346216 /nfs/dbraw/zinc/34/62/16/463346216.db2.gz ACTUYEHBBHKMHQ-INIZCTEOSA-N 1 1 341.459 2.158 50 30 EEEAMO N#CC1(NC(=O)C[N@H+]2CC[C@@H](CNc3ccccn3)C2)CCCCC1 ZINC000097200575 463346218 /nfs/dbraw/zinc/34/62/18/463346218.db2.gz ACTUYEHBBHKMHQ-INIZCTEOSA-N 1 1 341.459 2.158 50 30 EEEAMO C[N@H+]1CCc2nc(CC3CC3)nc(N3CCC[C@@H](C#N)C3)c2CC1 ZINC000106956123 463554187 /nfs/dbraw/zinc/55/41/87/463554187.db2.gz ZWEYXYRDNDRBLE-HNNXBMFYSA-N 1 1 325.460 2.199 50 30 EEEAMO C=C(C)COc1cccc(C[N@H+]2CCC[C@H](C(=O)NCCCO)C2)c1 ZINC000055404489 214320423 /nfs/dbraw/zinc/32/04/23/214320423.db2.gz SYHAAYQFKPRAHW-SFHVURJKSA-N 1 1 346.471 2.352 50 30 EEEAMO Cc1cccnc1N1CC[NH+](Cc2cc(C#CCO)cs2)CC1 ZINC000067973964 132397470 /nfs/dbraw/zinc/39/74/70/132397470.db2.gz BDJADGSMPYKYDO-UHFFFAOYSA-N 1 1 327.453 2.118 50 30 EEEAMO CCOC(=O)c1c(=N)oc2c(c1C1C=CC=C[NH2+]1)C(=O)CC(C)(C)C2 ZINC000032110883 273688167 /nfs/dbraw/zinc/68/81/67/273688167.db2.gz ILTKWYVVKTZEIJ-KAMYIIQDSA-N 1 1 342.395 2.320 50 30 EEEAMO COc1ccc(CC(=O)NCC#CC[N@@H+](C)Cc2ccccc2)cc1 ZINC000075165135 462689779 /nfs/dbraw/zinc/68/97/79/462689779.db2.gz XBWAWXBNIBFUNI-UHFFFAOYSA-N 1 1 336.435 2.489 50 30 EEEAMO C[C@@H]1CCCC[N@H+]1C1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000952977471 796123037 /nfs/dbraw/zinc/12/30/37/796123037.db2.gz NRADAXCMQHKCBH-CQSZACIVSA-N 1 1 330.428 2.101 50 30 EEEAMO