smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CCN(C(=O)[C@@]23CCCC[C@H]2N(CCOC)C(=O)CC3)CC1 ZINC000169793196 864533233 /nfs/dbraw/zinc/53/32/33/864533233.db2.gz MFUGQVYKPHSTAE-YLJYHZDGSA-N 1 2 363.502 1.514 50 30 FDEALO CN(C)c1ccc(/C=[NH+]/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000005879013 204228538 /nfs/dbraw/zinc/22/85/38/204228538.db2.gz DSPHSNAKFZMIGD-CPNJWEJPSA-N 1 2 372.450 1.530 50 30 FDEALO N#Cc1cccc(OCC(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)c1 ZINC000048369029 205163225 /nfs/dbraw/zinc/16/32/25/205163225.db2.gz NURSTRLCIPPUCX-GOSISDBHSA-N 1 2 361.467 1.261 50 30 FDEALO CC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2)N2NC(c3ccccc3)=NC2=[NH+]1 ZINC000000956665 206143315 /nfs/dbraw/zinc/14/33/15/206143315.db2.gz JWTTXDNUXZXOBS-QGZVFWFLSA-N 1 2 356.389 1.995 50 30 FDEALO COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000020650106 518855288 /nfs/dbraw/zinc/85/52/88/518855288.db2.gz HQASWQSPBOAKMD-UHFFFAOYSA-N 1 2 362.455 1.043 50 30 FDEALO COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000020650106 518855296 /nfs/dbraw/zinc/85/52/96/518855296.db2.gz HQASWQSPBOAKMD-UHFFFAOYSA-N 1 2 362.455 1.043 50 30 FDEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)N2CCN(c3ccccc3F)CC2)CC1 ZINC000034682383 518862002 /nfs/dbraw/zinc/86/20/02/518862002.db2.gz YXJKWKDRXUUYSS-QGZVFWFLSA-N 1 2 360.477 1.666 50 30 FDEALO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)N3CCCCC3)CC2)cc1 ZINC000023356777 518947188 /nfs/dbraw/zinc/94/71/88/518947188.db2.gz XKTNNYYRXLJRPI-SFHVURJKSA-N 1 2 372.469 1.521 50 30 FDEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000025764088 519082169 /nfs/dbraw/zinc/08/21/69/519082169.db2.gz OWQAWVNVNFILPV-GOSISDBHSA-N 1 2 371.462 1.598 50 30 FDEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@@H](O)COCC ZINC000036159254 519618157 /nfs/dbraw/zinc/61/81/57/519618157.db2.gz FMXKGLAMHLNWFQ-GFCCVEGCSA-N 1 2 363.483 1.859 50 30 FDEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@@H](O)COCC ZINC000036159254 519618160 /nfs/dbraw/zinc/61/81/60/519618160.db2.gz FMXKGLAMHLNWFQ-GFCCVEGCSA-N 1 2 363.483 1.859 50 30 FDEALO C=CCNC(=O)NC(=O)C[N@H+]1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000058192095 522219317 /nfs/dbraw/zinc/21/93/17/522219317.db2.gz ATYWAOXGEXHQFA-ZDUSSCGKSA-N 1 2 354.451 1.377 50 30 FDEALO C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000058192095 522219332 /nfs/dbraw/zinc/21/93/32/522219332.db2.gz ATYWAOXGEXHQFA-ZDUSSCGKSA-N 1 2 354.451 1.377 50 30 FDEALO C=CCNc1nc(NC2CC2)[nH+]c2c1CCN(C(=O)c1ccon1)CC2 ZINC000072430566 522266875 /nfs/dbraw/zinc/26/68/75/522266875.db2.gz GWNHYYTZSTWFRT-UHFFFAOYSA-N 1 2 354.414 1.878 50 30 FDEALO CNC(=O)[C@@H]1C[C@@H](Nc2ccnc(OC)c2C#N)C[N@@H+]1Cc1ccccn1 ZINC000096132005 525136763 /nfs/dbraw/zinc/13/67/63/525136763.db2.gz AFBPRVVZWSERIS-PBHICJAKSA-N 1 2 366.425 1.158 50 30 FDEALO CNC(=O)[C@@H]1C[C@@H](Nc2ccnc(OC)c2C#N)C[N@H+]1Cc1ccccn1 ZINC000096132005 525136772 /nfs/dbraw/zinc/13/67/72/525136772.db2.gz AFBPRVVZWSERIS-PBHICJAKSA-N 1 2 366.425 1.158 50 30 FDEALO C=CCn1cc(C[N@H+]2CCn3nc(CNC(=O)N(C)C)cc3C2)c(C)n1 ZINC000082097603 519281083 /nfs/dbraw/zinc/28/10/83/519281083.db2.gz GAKCTRXFDZWLSO-UHFFFAOYSA-N 1 2 357.462 1.361 50 30 FDEALO C=CCn1cc(C[N@@H+]2CCn3nc(CNC(=O)N(C)C)cc3C2)c(C)n1 ZINC000082097603 519281090 /nfs/dbraw/zinc/28/10/90/519281090.db2.gz GAKCTRXFDZWLSO-UHFFFAOYSA-N 1 2 357.462 1.361 50 30 FDEALO N#Cc1ccccc1S(=O)(=O)N1CCCC[C@@H]1CC[NH+]1CCOCC1 ZINC000077452885 523342549 /nfs/dbraw/zinc/34/25/49/523342549.db2.gz CNRZIRPKMZPOJX-QGZVFWFLSA-N 1 2 363.483 1.824 50 30 FDEALO COc1ccc(/C=N/OC(=O)c2ccnn2C)cc1C[NH+]1CCOCC1 ZINC000022027554 571145104 /nfs/dbraw/zinc/14/51/04/571145104.db2.gz XZWHKBHDCMAZJO-UDWIEESQSA-N 1 2 358.398 1.452 50 30 FDEALO Cc1cc(N2CC[NH+]([C@@H](C)C(N)=O)CC2)n2c3ccccc3nc2c1C#N ZINC000075107056 136150220 /nfs/dbraw/zinc/15/02/20/136150220.db2.gz ZHDZWWMVUIFYAZ-AWEZNQCLSA-N 1 2 362.437 1.663 50 30 FDEALO C=CCN1C(SCCc2ccc(OC)cc2)=[NH+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009304470 263361377 /nfs/dbraw/zinc/36/13/77/263361377.db2.gz KMEGVFHQKGRZEG-HOTGVXAUSA-N 1 2 366.508 1.994 50 30 FDEALO N#Cc1c(=O)[nH]cc(/C=[NH+]/CCN2CCOCC2)c1Nc1ccccc1 ZINC000013739678 518667911 /nfs/dbraw/zinc/66/79/11/518667911.db2.gz GLKXLDLPGRBGNC-FYJGNVAPSA-N 1 2 351.410 1.741 50 30 FDEALO CC(C)(C#N)C(=O)N1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001393 525117381 /nfs/dbraw/zinc/11/73/81/525117381.db2.gz XVCVYRKGXYHSJV-GOSISDBHSA-N 1 2 368.481 1.872 50 30 FDEALO N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3[nH]cc[nH+]3)c2)C1 ZINC000097244117 525179491 /nfs/dbraw/zinc/17/94/91/525179491.db2.gz GTYJYLUWNWQGLH-ZDUSSCGKSA-N 1 2 373.438 1.264 50 30 FDEALO C=CCOc1ccccc1C(=O)N1CCC[N@@H+](CC(=O)NC(C)C)CC1 ZINC000047854083 570931896 /nfs/dbraw/zinc/93/18/96/570931896.db2.gz DVJKGBOVVOIWGP-UHFFFAOYSA-N 1 2 359.470 1.924 50 30 FDEALO C=CCOc1ccccc1C(=O)N1CCC[N@H+](CC(=O)NC(C)C)CC1 ZINC000047854083 570931897 /nfs/dbraw/zinc/93/18/97/570931897.db2.gz DVJKGBOVVOIWGP-UHFFFAOYSA-N 1 2 359.470 1.924 50 30 FDEALO OCC#Cc1ccc(C[N@@H+]2CCn3nc(CNc4ncccn4)cc3C2)cc1 ZINC000299780243 571107384 /nfs/dbraw/zinc/10/73/84/571107384.db2.gz RNNCFAUQHSJXRV-UHFFFAOYSA-N 1 2 374.448 1.645 50 30 FDEALO OCC#Cc1ccc(C[N@H+]2CCn3nc(CNc4ncccn4)cc3C2)cc1 ZINC000299780243 571107386 /nfs/dbraw/zinc/10/73/86/571107386.db2.gz RNNCFAUQHSJXRV-UHFFFAOYSA-N 1 2 374.448 1.645 50 30 FDEALO Cc1[nH]c(C[N@@H+]2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1C#N ZINC000670456141 571354103 /nfs/dbraw/zinc/35/41/03/571354103.db2.gz YNCJKCINVMTQFR-UHFFFAOYSA-N 1 2 365.503 1.433 50 30 FDEALO Cc1[nH]c(C[N@H+]2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1C#N ZINC000670456141 571354104 /nfs/dbraw/zinc/35/41/04/571354104.db2.gz YNCJKCINVMTQFR-UHFFFAOYSA-N 1 2 365.503 1.433 50 30 FDEALO CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NN1CC[NH+](C)CC1 ZINC000019706498 518827460 /nfs/dbraw/zinc/82/74/60/518827460.db2.gz HAIAAMJTFCGJAG-CPNJWEJPSA-N 1 2 372.429 1.608 50 30 FDEALO N#Cc1c2c(c3nncn3c1N1CCOCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000020713880 518858206 /nfs/dbraw/zinc/85/82/06/518858206.db2.gz KGLHRNMWFYZNGD-UHFFFAOYSA-N 1 2 374.448 1.996 50 30 FDEALO N#Cc1c2c(c3nncn3c1N1CCOCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000020713880 518858210 /nfs/dbraw/zinc/85/82/10/518858210.db2.gz KGLHRNMWFYZNGD-UHFFFAOYSA-N 1 2 374.448 1.996 50 30 FDEALO C=CCN1C(=O)[C@@H]([C@H](C)CC)[NH2+]C12CCN(C(=S)NC1CC1)CC2 ZINC000036029040 519613438 /nfs/dbraw/zinc/61/34/38/519613438.db2.gz ZQANEWWWYGXJBG-UKRRQHHQSA-N 1 2 350.532 1.848 50 30 FDEALO C=CCNC(=O)NC(=O)C[N@H+]1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000058192098 522219041 /nfs/dbraw/zinc/21/90/41/522219041.db2.gz ATYWAOXGEXHQFA-CYBMUJFWSA-N 1 2 354.451 1.377 50 30 FDEALO C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000058192098 522219047 /nfs/dbraw/zinc/21/90/47/522219047.db2.gz ATYWAOXGEXHQFA-CYBMUJFWSA-N 1 2 354.451 1.377 50 30 FDEALO COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000019904585 524173398 /nfs/dbraw/zinc/17/33/98/524173398.db2.gz OKSAGLYFCHWSTN-SFHVURJKSA-N 1 2 374.437 1.702 50 30 FDEALO CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300186 525218666 /nfs/dbraw/zinc/21/86/66/525218666.db2.gz NRAQPVLRBZSCKI-FZJVYVCZSA-N 1 2 367.496 1.764 50 30 FDEALO C=CCNC(=O)C[NH+]1CCN(Cc2nc3cc(Cl)ccc3n2C)CC1 ZINC000043273030 518890561 /nfs/dbraw/zinc/89/05/61/518890561.db2.gz NOAVWBQFNOECIW-UHFFFAOYSA-N 1 2 361.877 1.647 50 30 FDEALO C=CCNC(=O)C[NH+]1CCN(Cn2ncn(-c3ccccc3)c2=S)CC1 ZINC000022924637 518921008 /nfs/dbraw/zinc/92/10/08/518921008.db2.gz RLMRLRDUYXQBGX-UHFFFAOYSA-N 1 2 372.498 1.281 50 30 FDEALO CN(C(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(C)(C)C#N ZINC000024805437 519016600 /nfs/dbraw/zinc/01/66/00/519016600.db2.gz BBBNOUBIBXEJTJ-UHFFFAOYSA-N 1 2 369.391 1.983 50 30 FDEALO CS(=O)(=O)NCc1cc2n(n1)CCC[N@H+](Cc1ccccc1C#N)C2 ZINC000082114831 524210647 /nfs/dbraw/zinc/21/06/47/524210647.db2.gz XGNANZSBCJWART-UHFFFAOYSA-N 1 2 359.455 1.210 50 30 FDEALO CS(=O)(=O)NCc1cc2n(n1)CCC[N@@H+](Cc1ccccc1C#N)C2 ZINC000082114831 524210656 /nfs/dbraw/zinc/21/06/56/524210656.db2.gz XGNANZSBCJWART-UHFFFAOYSA-N 1 2 359.455 1.210 50 30 FDEALO Cn1nccc1[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccccc1C#N)C2 ZINC000220570685 537492183 /nfs/dbraw/zinc/49/21/83/537492183.db2.gz KUGJRALNPDVMQF-FQEVSTJZSA-N 1 2 362.437 1.976 50 30 FDEALO Cn1nccc1[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccccc1C#N)C2 ZINC000220570685 537492189 /nfs/dbraw/zinc/49/21/89/537492189.db2.gz KUGJRALNPDVMQF-FQEVSTJZSA-N 1 2 362.437 1.976 50 30 FDEALO Cc1nc(N2CCN(c3ncccc3C#N)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426551083 571322211 /nfs/dbraw/zinc/32/22/11/571322211.db2.gz IUNVGMIBDVUPHL-INIZCTEOSA-N 1 2 350.426 1.882 50 30 FDEALO N#Cc1cc2n(n1)CCC[N@@H+](Cc1cc3cc4c(cc3[nH]c1=O)OCO4)C2 ZINC000067514490 205375619 /nfs/dbraw/zinc/37/56/19/205375619.db2.gz UFBXTVVWKUTYLD-UHFFFAOYSA-N 1 2 363.377 1.731 50 30 FDEALO N#Cc1cc2n(n1)CCC[N@H+](Cc1cc3cc4c(cc3[nH]c1=O)OCO4)C2 ZINC000067514490 205375623 /nfs/dbraw/zinc/37/56/23/205375623.db2.gz UFBXTVVWKUTYLD-UHFFFAOYSA-N 1 2 363.377 1.731 50 30 FDEALO CS(=O)(=O)NC[C@H]1CCCC[N@@H+]1CC(=O)NC1(C#N)CCCCCC1 ZINC000051734641 206139675 /nfs/dbraw/zinc/13/96/75/206139675.db2.gz CXGNEERCPGVYCK-OAHLLOKOSA-N 1 2 370.519 1.123 50 30 FDEALO CS(=O)(=O)NC[C@H]1CCCC[N@H+]1CC(=O)NC1(C#N)CCCCCC1 ZINC000051734641 206139679 /nfs/dbraw/zinc/13/96/79/206139679.db2.gz CXGNEERCPGVYCK-OAHLLOKOSA-N 1 2 370.519 1.123 50 30 FDEALO Cc1ccc2nc3c(cc(C#N)c(=N)n3CCCn3cc[nH+]c3)c(=O)n2c1 ZINC000100630705 525214775 /nfs/dbraw/zinc/21/47/75/525214775.db2.gz YVTFGIZSUGPMLC-UHFFFAOYSA-N 1 2 359.393 1.596 50 30 FDEALO CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005267837 206192535 /nfs/dbraw/zinc/19/25/35/206192535.db2.gz NRAQPVLRBZSCKI-QPRSIOOTSA-N 1 2 367.496 1.764 50 30 FDEALO Cc1nsc(N2CCN(C(=O)[C@H]3CCn4cc[nH+]c4C3)CC2)c1C#N ZINC000329653569 259105610 /nfs/dbraw/zinc/10/56/10/259105610.db2.gz LHQSTOUIYKGNGJ-ZDUSSCGKSA-N 1 2 356.455 1.431 50 30 FDEALO N#Cc1ccc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1 ZINC000025196878 519043883 /nfs/dbraw/zinc/04/38/83/519043883.db2.gz JTXOZAUOEWLRDX-BQYQJAHWSA-N 1 2 352.438 1.338 50 30 FDEALO C=CCN1C(=O)[C@H]([C@H](C)CC)[NH2+]C12CCN(C(=S)NC1CC1)CC2 ZINC000036029042 519613589 /nfs/dbraw/zinc/61/35/89/519613589.db2.gz ZQANEWWWYGXJBG-HIFRSBDPSA-N 1 2 350.532 1.848 50 30 FDEALO Cc1noc(C)c1CSCC(=O)N(CCC#N)CC[NH+]1CCOCC1 ZINC000058393941 522252400 /nfs/dbraw/zinc/25/24/00/522252400.db2.gz WRBYRJRFNYUYOX-UHFFFAOYSA-N 1 2 366.487 1.599 50 30 FDEALO N#Cc1cccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH+]c[nH]3)C2)n1 ZINC000072468775 522291357 /nfs/dbraw/zinc/29/13/57/522291357.db2.gz WEYUVXGHBIPHSL-WMLDXEAASA-N 1 2 350.426 1.736 50 30 FDEALO N#Cc1cccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]c[nH+]3)C2)n1 ZINC000072468775 522291371 /nfs/dbraw/zinc/29/13/71/522291371.db2.gz WEYUVXGHBIPHSL-WMLDXEAASA-N 1 2 350.426 1.736 50 30 FDEALO C[NH+]1CCN(C(=O)CSc2nc(-c3ccncc3)ccc2C#N)CC1 ZINC000020813234 523875993 /nfs/dbraw/zinc/87/59/93/523875993.db2.gz DBBOMVVEULTKAO-UHFFFAOYSA-N 1 2 353.451 1.881 50 30 FDEALO COc1ccc(C2CC(=O)C(=CNCCC[NH+]3CCOCC3)C(=O)C2)cc1 ZINC000100593796 523882670 /nfs/dbraw/zinc/88/26/70/523882670.db2.gz OKFORBSOSASCRM-UHFFFAOYSA-N 1 2 372.465 1.907 50 30 FDEALO CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300178 525218703 /nfs/dbraw/zinc/21/87/03/525218703.db2.gz NRAQPVLRBZSCKI-QLXQBBHQSA-N 1 2 367.496 1.764 50 30 FDEALO C[N@@H+]1CCO[C@@H](CN(CC2CC2)S(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000276961445 537601350 /nfs/dbraw/zinc/60/13/50/537601350.db2.gz QAFCASLOKHKDFJ-OAHLLOKOSA-N 1 2 367.446 1.429 50 30 FDEALO C[N@H+]1CCO[C@@H](CN(CC2CC2)S(=O)(=O)c2ccc(F)c(C#N)c2)C1 ZINC000276961445 537601356 /nfs/dbraw/zinc/60/13/56/537601356.db2.gz QAFCASLOKHKDFJ-OAHLLOKOSA-N 1 2 367.446 1.429 50 30 FDEALO CNC(=O)[C@H]1CC(=O)N(C2C[NH+](Cc3ccc(C4(C#N)CC4)cc3)C2)C1 ZINC000685940937 571101179 /nfs/dbraw/zinc/10/11/79/571101179.db2.gz KZNFDIYKMSYYEB-HNNXBMFYSA-N 1 2 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CC(C)(C[NH+]1CCN(CCC#N)CC1)NS(=O)(=O)c1ccccc1 ZINC000022033654 263385194 /nfs/dbraw/zinc/38/51/94/263385194.db2.gz DCQKZPNLWMJONF-UHFFFAOYSA-N 1 2 350.488 1.275 50 30 FDEALO C=CC[NH+]1CCN(C(=O)[C@H](C)N2CCN(c3ccccc3F)CC2)CC1 ZINC000034682382 518864101 /nfs/dbraw/zinc/86/41/01/518864101.db2.gz YXJKWKDRXUUYSS-KRWDZBQOSA-N 1 2 360.477 1.666 50 30 FDEALO C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907290 518919760 /nfs/dbraw/zinc/91/97/60/518919760.db2.gz ZJPSBRGTGSYENS-KRWDZBQOSA-N 1 2 353.422 1.797 50 30 FDEALO C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907290 518919765 /nfs/dbraw/zinc/91/97/65/518919765.db2.gz ZJPSBRGTGSYENS-KRWDZBQOSA-N 1 2 353.422 1.797 50 30 FDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3ccco3)CC2)cc1 ZINC000023438360 518953654 /nfs/dbraw/zinc/95/36/54/518953654.db2.gz SFGLTLWDVODNHM-UHFFFAOYSA-N 1 2 352.394 1.225 50 30 FDEALO CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2C#N)o1 ZINC000071746679 522121078 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FDEALO CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000040161842 136119587 /nfs/dbraw/zinc/11/95/87/136119587.db2.gz PJXQMRMYOJMBSN-GOSISDBHSA-N 1 2 359.430 1.771 50 30 FDEALO CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005267842 518338387 /nfs/dbraw/zinc/33/83/87/518338387.db2.gz NRAQPVLRBZSCKI-SZGQWAQFSA-N 1 2 367.496 1.764 50 30 FDEALO C[N@@H+]1CCc2c(C#N)c(N3CCOCC3)nc(NC[C@H]3CCCO3)c2C1 ZINC000013135691 518651014 /nfs/dbraw/zinc/65/10/14/518651014.db2.gz RFPIBVNELAEOQX-CQSZACIVSA-N 1 2 357.458 1.369 50 30 FDEALO C[N@H+]1CCc2c(C#N)c(N3CCOCC3)nc(NC[C@H]3CCCO3)c2C1 ZINC000013135691 518651019 /nfs/dbraw/zinc/65/10/19/518651019.db2.gz RFPIBVNELAEOQX-CQSZACIVSA-N 1 2 357.458 1.369 50 30 FDEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000025764083 519082330 /nfs/dbraw/zinc/08/23/30/519082330.db2.gz OWQAWVNVNFILPV-SFHVURJKSA-N 1 2 371.462 1.598 50 30 FDEALO C=C(C)COc1cccc(NC(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)c1 ZINC000075107752 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N#Cc1ccnc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]c[nH+]3)C2)c1 ZINC000072478473 136149553 /nfs/dbraw/zinc/14/95/53/136149553.db2.gz IVHWIYWBGRMGHH-DOTOQJQBSA-N 1 2 350.426 1.736 50 30 FDEALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1CC#N ZINC000009486404 518506075 /nfs/dbraw/zinc/50/60/75/518506075.db2.gz ZJOMVITYNPTOKX-UHFFFAOYSA-N 1 2 367.409 1.195 50 30 FDEALO N#Cc1cccc(CN2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)c1 ZINC000067713778 523554797 /nfs/dbraw/zinc/55/47/97/523554797.db2.gz HXUJYLUXELAOKD-RBUKOAKNSA-N 1 2 370.453 1.286 50 30 FDEALO Cn1nccc1[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccccc1C#N)C2 ZINC000220570758 537492389 /nfs/dbraw/zinc/49/23/89/537492389.db2.gz KUGJRALNPDVMQF-HXUWFJFHSA-N 1 2 362.437 1.976 50 30 FDEALO Cn1nccc1[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccccc1C#N)C2 ZINC000220570758 537492396 /nfs/dbraw/zinc/49/23/96/537492396.db2.gz KUGJRALNPDVMQF-HXUWFJFHSA-N 1 2 362.437 1.976 50 30 FDEALO Cc1[nH]c(C[N@H+]2CCn3nc([C@@H](O)c4nccn4C)cc3C2)cc1C#N ZINC000221440780 537502509 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534854823 /nfs/dbraw/zinc/85/48/23/534854823.db2.gz VWJRCFFUOGIQRS-DNVCBOLYSA-N 1 2 357.458 1.476 50 30 FDEALO C=CC[N@@H+]1C[C@@H]2CN(c3cc(N4CCCCC4)[nH+]cn3)C[C@]2(C(=O)[O-])C1 ZINC000091289415 534854825 /nfs/dbraw/zinc/85/48/25/534854825.db2.gz VWJRCFFUOGIQRS-DNVCBOLYSA-N 1 2 357.458 1.476 50 30 FDEALO C=CC[N@H+]1C[C@@H]2CN(c3cc(N4CCCCC4)nc[nH+]3)C[C@]2(C(=O)[O-])C1 ZINC000091289415 534854829 /nfs/dbraw/zinc/85/48/29/534854829.db2.gz VWJRCFFUOGIQRS-DNVCBOLYSA-N 1 2 357.458 1.476 50 30 FDEALO C=CC[N@@H+]1C[C@@H]2CN(c3cc(N4CCCCC4)nc[nH+]3)C[C@]2(C(=O)[O-])C1 ZINC000091289415 534854831 /nfs/dbraw/zinc/85/48/31/534854831.db2.gz VWJRCFFUOGIQRS-DNVCBOLYSA-N 1 2 357.458 1.476 50 30 FDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000000870881 219334175 /nfs/dbraw/zinc/33/41/75/219334175.db2.gz NKUVGYNOAWJXTR-QGZVFWFLSA-N 1 2 362.401 1.832 50 30 FDEALO N#Cc1cccc(OCC(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)c1 ZINC000048369031 211876029 /nfs/dbraw/zinc/87/60/29/211876029.db2.gz 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365.480 1.722 50 30 FDEALO C=CCn1c(=O)[nH]c(O)c([C@@H]2[NH2+]CCc3c4cc(OC)ccc4[nH]c32)c1=O ZINC000009332260 210271209 /nfs/dbraw/zinc/27/12/09/210271209.db2.gz VRCRRFUMGFWECB-INIZCTEOSA-N 1 2 368.393 1.153 50 30 biogenic FDEALO N#Cc1ccsc1NC(=O)CC[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000025388602 519061242 /nfs/dbraw/zinc/06/12/42/519061242.db2.gz HJOPQAVPDBQCHD-CQSZACIVSA-N 1 2 362.455 1.272 50 30 FDEALO C=CCn1cc(C[NH+]2CCN(c3nc(C)ccc3C(N)=O)CC2)c(C)n1 ZINC000065381752 522811689 /nfs/dbraw/zinc/81/16/89/522811689.db2.gz KWKVVSAZOCFZQN-UHFFFAOYSA-N 1 2 354.458 1.502 50 30 FDEALO COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008463014 524168293 /nfs/dbraw/zinc/16/82/93/524168293.db2.gz IBDCIZLBNRPVOR-DNKLCNGGSA-N 1 2 374.437 1.702 50 30 FDEALO Cc1[nH]c(C[N@H+]2CCn3nc([C@@H](O)c4ccnn4C)cc3C2)cc1C#N ZINC000220146413 537485863 /nfs/dbraw/zinc/48/58/63/537485863.db2.gz CLCWXHHIUUWCBQ-GOSISDBHSA-N 1 2 351.414 1.222 50 30 FDEALO 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Cc1ccc(N2CCC[C@H](NC(=O)N3CC[C@@H](c4[nH+]ccn4C)C3)C2)nn1 ZINC000328868625 571233591 /nfs/dbraw/zinc/23/35/91/571233591.db2.gz OVXGVZFJAPMZHR-CVEARBPZSA-N 1 2 369.473 1.891 50 30 FDEALO C#CCCC1(CCC(=O)NCC[NH+]2CCN(c3ncccn3)CC2)N=N1 ZINC000952883111 960224933 /nfs/dbraw/zinc/22/49/33/960224933.db2.gz UNSIQBBHRREACN-UHFFFAOYSA-N 1 2 355.446 1.071 50 30 FDEALO C=CCOC[C@H](O)C[N@@H+](CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036159728 120085712 /nfs/dbraw/zinc/08/57/12/120085712.db2.gz ZBWGZKUNEPWQPQ-GFCCVEGCSA-N 1 2 363.483 1.859 50 30 FDEALO C=CCOC[C@H](O)C[N@H+](CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036159728 120085714 /nfs/dbraw/zinc/08/57/14/120085714.db2.gz ZBWGZKUNEPWQPQ-GFCCVEGCSA-N 1 2 363.483 1.859 50 30 FDEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OCC)cc1 ZINC000012589062 210141399 /nfs/dbraw/zinc/14/13/99/210141399.db2.gz RKWODCXPRHDFRN-LJQANCHMSA-N 1 2 371.481 1.976 50 30 FDEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OCC)cc1 ZINC000012589062 210141402 /nfs/dbraw/zinc/14/14/02/210141402.db2.gz RKWODCXPRHDFRN-LJQANCHMSA-N 1 2 371.481 1.976 50 30 FDEALO Cn1cc(N2CCC[C@H]([NH+]3CCN(c4ccc(C#N)cn4)CC3)C2=O)cn1 ZINC000095961335 132216243 /nfs/dbraw/zinc/21/62/43/132216243.db2.gz PVOXUTPWTLUZIK-KRWDZBQOSA-N 1 2 365.441 1.004 50 30 FDEALO C=CCNC(=O)C[NH+]1CCN(c2nc(C)nc3sc4c(c32)CCC4)CC1 ZINC000014140320 132306730 /nfs/dbraw/zinc/30/67/30/132306730.db2.gz QAMNNVZBJFKCQK-UHFFFAOYSA-N 1 2 371.510 1.913 50 30 FDEALO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ncccn2)CC1 ZINC000057386103 136129041 /nfs/dbraw/zinc/12/90/41/136129041.db2.gz ZCADXGMMWWCQCY-MRXNPFEDSA-N 1 2 356.474 1.672 50 30 FDEALO C=CCS(=O)(=O)NCc1cccnc1N1CCN(c2cccc[nH+]2)CC1 ZINC000011842934 263368213 /nfs/dbraw/zinc/36/82/13/263368213.db2.gz XOPCDFVUOYUGQW-UHFFFAOYSA-N 1 2 373.482 1.409 50 30 FDEALO COc1cc(C=NNC(N)=[NH2+])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008426916 518475688 /nfs/dbraw/zinc/47/56/88/518475688.db2.gz RJDWELDKYCEGDI-QGMBQPNBSA-N 1 2 374.313 1.911 50 30 FDEALO COc1cccc(N2CCN(C3=[NH+]C4(CCCC4)C(C#N)C(=O)N3)CC2)c1 ZINC000009061090 518494765 /nfs/dbraw/zinc/49/47/65/518494765.db2.gz XIQYQAZWMPSYSP-KRWDZBQOSA-N 1 2 367.453 1.756 50 30 FDEALO C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1 ZINC000052714587 523254863 /nfs/dbraw/zinc/25/48/63/523254863.db2.gz MRGLVNQBLUZTQY-OAHLLOKOSA-N 1 2 360.414 1.110 50 30 FDEALO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1 ZINC000052714587 523254870 /nfs/dbraw/zinc/25/48/70/523254870.db2.gz MRGLVNQBLUZTQY-OAHLLOKOSA-N 1 2 360.414 1.110 50 30 FDEALO COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000018086940 524110712 /nfs/dbraw/zinc/11/07/12/524110712.db2.gz OKSAGLYFCHWSTN-GOSISDBHSA-N 1 2 374.437 1.702 50 30 FDEALO CC(C)[C@H]1C[N@H+](Cc2nccn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000092066923 524838951 /nfs/dbraw/zinc/83/89/51/524838951.db2.gz VFVCBKJVMLNERZ-CVEARBPZSA-N 1 2 359.474 1.313 50 30 FDEALO CC(C)[C@H]1C[N@@H+](Cc2nccn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000092066923 524838961 /nfs/dbraw/zinc/83/89/61/524838961.db2.gz VFVCBKJVMLNERZ-CVEARBPZSA-N 1 2 359.474 1.313 50 30 FDEALO CNc1cc([C@H]2C[C@@H](NC(=O)c3cc(C#N)c(=O)[nH]c3C)C2)[nH+]c(N)n1 ZINC000253535143 571320010 /nfs/dbraw/zinc/32/00/10/571320010.db2.gz IYLAXXOLEHDOMP-JGZJWPJOSA-N 1 2 353.386 1.057 50 30 FDEALO CCS(=O)(=O)N[C@H](C)C(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000328592587 571323616 /nfs/dbraw/zinc/32/36/16/571323616.db2.gz LACILHFSHQNZER-GDBMZVCRSA-N 1 2 369.487 1.344 50 30 FDEALO COc1cccc2c(C)nc(NC3=[NH+]CN(C[C@H]4CCCO4)CN3)nc12 ZINC000019326394 220249857 /nfs/dbraw/zinc/24/98/57/220249857.db2.gz DVHGTGMKQJICLZ-CYBMUJFWSA-N 1 2 356.430 1.523 50 30 FDEALO COc1cccc2c(C)nc(NC3=[NH+]CN(C[C@@H]4CCCO4)CN3)nc12 ZINC000019326391 220250292 /nfs/dbraw/zinc/25/02/92/220250292.db2.gz DVHGTGMKQJICLZ-ZDUSSCGKSA-N 1 2 356.430 1.523 50 30 FDEALO C=CC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cc(C)c(C)cc1OC ZINC000019821084 220298443 /nfs/dbraw/zinc/29/84/43/220298443.db2.gz LQCWUEKLASCJBC-CZUORRHYSA-N 1 2 373.496 1.027 50 30 FDEALO N#Cc1cccc(S(=O)(=O)NCC2([NH+]3CCOCC3)CCCCC2)c1 ZINC000022135198 220377161 /nfs/dbraw/zinc/37/71/61/220377161.db2.gz BZBYIWHMKIWWPM-UHFFFAOYSA-N 1 2 363.483 1.872 50 30 FDEALO COc1ccc(N2CCN(C3=[NH+]C4(CCCC4)C(C#N)C(=O)N3)CC2)cc1 ZINC000009306119 518500491 /nfs/dbraw/zinc/50/04/91/518500491.db2.gz SYIIJDKLTFRMEP-KRWDZBQOSA-N 1 2 367.453 1.756 50 30 FDEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022934729 518923448 /nfs/dbraw/zinc/92/34/48/518923448.db2.gz YAVSPJBWSOZXKG-INIZCTEOSA-N 1 2 369.469 1.125 50 30 FDEALO C=CCNC(=O)CN1CC[NH+](Cc2cc(=O)oc3ccc(CC)cc23)CC1 ZINC000033088048 519571569 /nfs/dbraw/zinc/57/15/69/519571569.db2.gz BQKFDDOSXAHYNP-UHFFFAOYSA-N 1 2 369.465 1.775 50 30 FDEALO C=CCN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(C(=S)NC1CC1)CC2 ZINC000036032805 519613760 /nfs/dbraw/zinc/61/37/60/519613760.db2.gz LDFDEEWADJEGNM-HNNXBMFYSA-N 1 2 350.532 1.848 50 30 FDEALO C=CCN1C(=O)[C@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)NC1CC1)CC2 ZINC000036029043 519613911 /nfs/dbraw/zinc/61/39/11/519613911.db2.gz ZQANEWWWYGXJBG-ZFWWWQNUSA-N 1 2 350.532 1.848 50 30 FDEALO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@H+]2C[C@@H](O)[C@@H](O)C2)c1C#N ZINC000072311960 522213342 /nfs/dbraw/zinc/21/33/42/522213342.db2.gz SCZQNBXSAGXOEJ-CALCHBBNSA-N 1 2 372.400 1.081 50 30 FDEALO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[N@@H+]2C[C@@H](O)[C@@H](O)C2)c1C#N ZINC000072311960 522213353 /nfs/dbraw/zinc/21/33/53/522213353.db2.gz SCZQNBXSAGXOEJ-CALCHBBNSA-N 1 2 372.400 1.081 50 30 FDEALO C#CC[N@@H+](CC1=C(C(=O)OCC)CNC(=O)N1)[C@@H]1CCc2ccccc21 ZINC000047405916 570887390 /nfs/dbraw/zinc/88/73/90/570887390.db2.gz QZYAUEFFFFRCRR-GOSISDBHSA-N 1 2 353.422 1.739 50 30 FDEALO C#CC[N@H+](CC1=C(C(=O)OCC)CNC(=O)N1)[C@@H]1CCc2ccccc21 ZINC000047405916 570887393 /nfs/dbraw/zinc/88/73/93/570887393.db2.gz QZYAUEFFFFRCRR-GOSISDBHSA-N 1 2 353.422 1.739 50 30 FDEALO C#CCC[NH+]1CCN(C(=O)c2nn(-c3ccccc3)c(C)cc2=O)CC1 ZINC000058357967 221116039 /nfs/dbraw/zinc/11/60/39/221116039.db2.gz YDAHVWYTZDBTEP-UHFFFAOYSA-N 1 2 350.422 1.322 50 30 FDEALO C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212778 221180041 /nfs/dbraw/zinc/18/00/41/221180041.db2.gz UFFHSKHLJAINAL-OAHLLOKOSA-N 1 2 363.421 1.420 50 30 FDEALO C[C@@H]1C[N@@H+](CC(=O)NC2CCN(c3ncccc3C#N)CC2)C[C@H](C)O1 ZINC000299794393 132300195 /nfs/dbraw/zinc/30/01/95/132300195.db2.gz KFJBMAQYVUGBMZ-GASCZTMLSA-N 1 2 357.458 1.147 50 30 FDEALO C[C@@H]1C[N@H+](CC(=O)NC2CCN(c3ncccc3C#N)CC2)C[C@H](C)O1 ZINC000299794393 132300196 /nfs/dbraw/zinc/30/01/96/132300196.db2.gz KFJBMAQYVUGBMZ-GASCZTMLSA-N 1 2 357.458 1.147 50 30 FDEALO N#Cc1cccc(NC(=O)NCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000047338034 136122723 /nfs/dbraw/zinc/12/27/23/136122723.db2.gz GPDMSRCTUXRZHU-UHFFFAOYSA-N 1 2 351.414 1.292 50 30 FDEALO CN(C)c1cc(N2CCC[C@@H](NC(=O)c3ccc(C#N)cc3)C2)nc[nH+]1 ZINC000065269135 136135889 /nfs/dbraw/zinc/13/58/89/136135889.db2.gz UNWHOWHVVRRFLV-MRXNPFEDSA-N 1 2 350.426 1.813 50 30 FDEALO CN(C)c1cc(N2CCC[C@@H](NC(=O)c3ccc(C#N)cc3)C2)[nH+]cn1 ZINC000065269135 136135890 /nfs/dbraw/zinc/13/58/90/136135890.db2.gz UNWHOWHVVRRFLV-MRXNPFEDSA-N 1 2 350.426 1.813 50 30 FDEALO C=CCN1C(SCCc2ccc(OC)cc2)=[NH+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009304473 263360883 /nfs/dbraw/zinc/36/08/83/263360883.db2.gz KMEGVFHQKGRZEG-HZPDHXFCSA-N 1 2 366.508 1.994 50 30 FDEALO CC(C)(C#N)C(=O)N1CC[NH+]([C@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001394 525118915 /nfs/dbraw/zinc/11/89/15/525118915.db2.gz XVCVYRKGXYHSJV-SFHVURJKSA-N 1 2 368.481 1.872 50 30 FDEALO C#Cc1ccc([C@H]2[NH2+][C@@](CC)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000065460363 221222298 /nfs/dbraw/zinc/22/22/98/221222298.db2.gz IWWJPJYDCCSWES-AXHMDWHKSA-N 1 2 354.406 1.255 50 30 FDEALO C[NH+]1CCN(C(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)CC1 ZINC000003136438 518259649 /nfs/dbraw/zinc/25/96/49/518259649.db2.gz OGPVSLKWGPODPR-SNVBAGLBSA-N 1 2 374.203 1.955 50 30 FDEALO CCCn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000003893135 518281584 /nfs/dbraw/zinc/28/15/84/518281584.db2.gz SZKMVPHXFMYSGN-YBFXNURJSA-N 1 2 369.429 1.345 50 30 biogenic FDEALO CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005267455 518337662 /nfs/dbraw/zinc/33/76/62/518337662.db2.gz MMCNRIZZJMJDFY-PJHBIWMESA-N 1 2 353.469 1.374 50 30 FDEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC([C@@H](C)[NH+]2CCOCC2)CC1 ZINC000072473790 522295237 /nfs/dbraw/zinc/29/52/37/522295237.db2.gz VBAAZLAETVCAJN-CQSZACIVSA-N 1 2 358.442 1.540 50 30 FDEALO Cc1ccc(C#N)cc1S(=O)(=O)N(C)CC(C)(C)C[NH+]1CCOCC1 ZINC000159442035 524670259 /nfs/dbraw/zinc/67/02/59/524670259.db2.gz YXQVEOAMTXCHMQ-UHFFFAOYSA-N 1 2 365.499 1.846 50 30 FDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000000870880 219334301 /nfs/dbraw/zinc/33/43/01/219334301.db2.gz NKUVGYNOAWJXTR-KRWDZBQOSA-N 1 2 362.401 1.832 50 30 FDEALO Cn1ncc2c1ncnc2N1CC[NH+](Cc2cn3ccccc3c2C#N)CC1 ZINC000040086056 136119197 /nfs/dbraw/zinc/11/91/97/136119197.db2.gz JUKDGQIFMDIREZ-UHFFFAOYSA-N 1 2 372.436 1.810 50 30 FDEALO CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005267458 518337944 /nfs/dbraw/zinc/33/79/44/518337944.db2.gz MMCNRIZZJMJDFY-FEFBVGIVSA-N 1 2 353.469 1.374 50 30 FDEALO C=CCN1C(=O)[C@@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)NC1CC1)CC2 ZINC000036029041 519613136 /nfs/dbraw/zinc/61/31/36/519613136.db2.gz ZQANEWWWYGXJBG-DZGCQCFKSA-N 1 2 350.532 1.848 50 30 FDEALO COCC[NH+](CCOC)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000058248474 221111592 /nfs/dbraw/zinc/11/15/92/221111592.db2.gz XJOKNSYUBNIIAD-UHFFFAOYSA-N 1 2 357.414 1.277 50 30 FDEALO Cn1cc(N2CCC[C@@H]([NH+]3CCN(c4ccc(C#N)cn4)CC3)C2=O)cn1 ZINC000095961336 132216182 /nfs/dbraw/zinc/21/61/82/132216182.db2.gz PVOXUTPWTLUZIK-QGZVFWFLSA-N 1 2 365.441 1.004 50 30 FDEALO [NH2+]=C(NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1cccnc1 ZINC000005059657 263338715 /nfs/dbraw/zinc/33/87/15/263338715.db2.gz PMQONIFRWOVFNG-UHFFFAOYSA-N 1 2 352.350 1.322 50 30 FDEALO C=CCSc1nc2ccccc2n1C[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000024014362 518974287 /nfs/dbraw/zinc/97/42/87/518974287.db2.gz VEOVYJKIDUHYSB-UHFFFAOYSA-N 1 2 366.512 1.849 50 30 FDEALO Cc1csc2nc(C[NH+]3CCN(c4cc(C#N)ccn4)CC3)cc(=O)n12 ZINC000029445294 519293419 /nfs/dbraw/zinc/29/34/19/519293419.db2.gz CSYGIHFOPLXXJM-UHFFFAOYSA-N 1 2 366.450 1.653 50 30 FDEALO Cc1cc(C)n(-c2ccc(C(N)=[NH+]OCc3nnc(C4CC4)n3C)cn2)n1 ZINC000095460324 524475737 /nfs/dbraw/zinc/47/57/37/524475737.db2.gz KKAWPRJNYCFKAK-UHFFFAOYSA-N 1 2 366.429 1.727 50 30 FDEALO N#CC1(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2cscn2)C3)CCOCC1 ZINC000091679209 524759666 /nfs/dbraw/zinc/75/96/66/524759666.db2.gz AOYXPCADYKFSQD-GOEBONIOSA-N 1 2 360.483 1.886 50 30 FDEALO N#CC1(C(=O)N2C[C@H]3CC[C@@H]2C[N@@H+](Cc2cscn2)C3)CCOCC1 ZINC000091679209 524759675 /nfs/dbraw/zinc/75/96/75/524759675.db2.gz AOYXPCADYKFSQD-GOEBONIOSA-N 1 2 360.483 1.886 50 30 FDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C2(c3cccc(F)c3)CC2)CC1 ZINC000095959858 525110667 /nfs/dbraw/zinc/11/06/67/525110667.db2.gz ABQLWQOKGYPEFB-UHFFFAOYSA-N 1 2 357.429 1.141 50 30 FDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C2(c3cccc(F)c3)CC2)CC1 ZINC000095959858 525110673 /nfs/dbraw/zinc/11/06/73/525110673.db2.gz ABQLWQOKGYPEFB-UHFFFAOYSA-N 1 2 357.429 1.141 50 30 FDEALO N#C[C@@H]1CN(C(=O)NCCCn2cc[nH+]c2)CCN1Cc1ccccc1 ZINC000078813183 526501292 /nfs/dbraw/zinc/50/12/92/526501292.db2.gz PMCVBTZJRNSXHQ-GOSISDBHSA-N 1 2 352.442 1.693 50 30 FDEALO COc1cc(C=NNC(N)=[NH2+])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252626958 537250987 /nfs/dbraw/zinc/25/09/87/537250987.db2.gz RJDWELDKYCEGDI-UHFFFAOYSA-N 1 2 374.313 1.911 50 30 FDEALO N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccc(Cn3cc[nH+]c3)cc2)C1 ZINC000225798152 537560401 /nfs/dbraw/zinc/56/04/01/537560401.db2.gz OLIMCPNNWDWYCT-KRWDZBQOSA-N 1 2 374.404 1.887 50 30 FDEALO C#CC[N@@H+](CC1=C(C(=O)OCC)CNC(=O)N1)[C@H]1CCc2ccccc21 ZINC000047405917 570887341 /nfs/dbraw/zinc/88/73/41/570887341.db2.gz QZYAUEFFFFRCRR-SFHVURJKSA-N 1 2 353.422 1.739 50 30 FDEALO C#CC[N@H+](CC1=C(C(=O)OCC)CNC(=O)N1)[C@H]1CCc2ccccc21 ZINC000047405917 570887344 /nfs/dbraw/zinc/88/73/44/570887344.db2.gz QZYAUEFFFFRCRR-SFHVURJKSA-N 1 2 353.422 1.739 50 30 FDEALO C=CC[NH+]1CCN(C(=O)c2nnn3cc(-c4ccccc4)[nH]c(=O)c23)CC1 ZINC000169769020 571252696 /nfs/dbraw/zinc/25/26/96/571252696.db2.gz RLOVTCYDZFOQAK-UHFFFAOYSA-N 1 2 364.409 1.028 50 30 FDEALO N#Cc1ccc(S(=O)(=O)N2CC[NH2+]C[C@H]2c2cccnc2)c(Cl)c1 ZINC000253415948 571312526 /nfs/dbraw/zinc/31/25/26/571312526.db2.gz FHGZIUBQDNBHPR-HNNXBMFYSA-N 1 2 362.842 1.942 50 30 FDEALO C=CCn1c(=O)[nH]c(O)c([C@H]2[NH2+]CCc3c4cc(OC)ccc4[nH]c32)c1=O ZINC000009332262 518502996 /nfs/dbraw/zinc/50/29/96/518502996.db2.gz VRCRRFUMGFWECB-MRXNPFEDSA-N 1 2 368.393 1.153 50 30 biogenic FDEALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000012537114 518619787 /nfs/dbraw/zinc/61/97/87/518619787.db2.gz ZWAOUMSHAJQZDO-HNNXBMFYSA-N 1 2 371.441 1.989 50 30 FDEALO CNC(=O)[C@@H]1CC(=O)N(C2C[NH+](Cc3ccc(C4(C#N)CC4)cc3)C2)C1 ZINC000685940938 571101118 /nfs/dbraw/zinc/10/11/18/571101118.db2.gz KZNFDIYKMSYYEB-OAHLLOKOSA-N 1 2 352.438 1.020 50 30 FDEALO COc1ccc(CNC(=O)[C@H](C)O[NH+]=C(N)Cc2cccnc2)cc1OC ZINC000089478758 1006212463 /nfs/dbraw/zinc/21/24/63/1006212463.db2.gz HVKLQZPKMQWRCM-ZDUSSCGKSA-N 1 2 372.425 1.635 50 30 FDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000000870883 219333973 /nfs/dbraw/zinc/33/39/73/219333973.db2.gz GFGIUVMFJIVQQV-QGZVFWFLSA-N 1 2 362.401 1.832 50 30 FDEALO N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=[NH+]C12CCCC2 ZINC000009061064 518495244 /nfs/dbraw/zinc/49/52/44/518495244.db2.gz ATGNLOUPTQGNME-AWEZNQCLSA-N 1 2 355.417 1.886 50 30 FDEALO Cc1[nH]c(C[N@H+]2CCn3nc([C@H](O)c4ccnn4C)cc3C2)cc1C#N ZINC000220146483 537486464 /nfs/dbraw/zinc/48/64/64/537486464.db2.gz CLCWXHHIUUWCBQ-SFHVURJKSA-N 1 2 351.414 1.222 50 30 FDEALO Cc1[nH]c(C[N@@H+]2CCn3nc([C@H](O)c4ccnn4C)cc3C2)cc1C#N ZINC000220146483 537486471 /nfs/dbraw/zinc/48/64/71/537486471.db2.gz CLCWXHHIUUWCBQ-SFHVURJKSA-N 1 2 351.414 1.222 50 30 FDEALO COC(=O)c1cc([C@](O)(C(=O)OC)C(F)(F)F)c([NH+]=CN(C)C)s1 ZINC000252511679 571281674 /nfs/dbraw/zinc/28/16/74/571281674.db2.gz JOBNSMMJJGRSBT-LBPRGKRZSA-N 1 2 368.333 1.679 50 30 FDEALO Cc1nc(C[N@@H+]2CC[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)C2)cs1 ZINC000299797729 571318895 /nfs/dbraw/zinc/31/88/95/571318895.db2.gz SKHMTXLPFIQZFR-IAGOWNOFSA-N 1 2 356.451 1.688 50 30 FDEALO Cc1nc(C[N@H+]2CC[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)C2)cs1 ZINC000299797729 571318896 /nfs/dbraw/zinc/31/88/96/571318896.db2.gz SKHMTXLPFIQZFR-IAGOWNOFSA-N 1 2 356.451 1.688 50 30 FDEALO COC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1 ZINC000048311681 221006465 /nfs/dbraw/zinc/00/64/65/221006465.db2.gz IWFAJIPOZFDBOI-UHFFFAOYSA-N 1 2 371.846 1.081 50 30 FDEALO C=CCN1C(SCCc2ccc(OC)cc2)=[NH+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000013626650 518661998 /nfs/dbraw/zinc/66/19/98/518661998.db2.gz KMEGVFHQKGRZEG-JKSUJKDBSA-N 1 2 366.508 1.994 50 30 FDEALO C=CCN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(C(=S)NC1CC1)CC2 ZINC000036032804 519613362 /nfs/dbraw/zinc/61/33/62/519613362.db2.gz LDFDEEWADJEGNM-OAHLLOKOSA-N 1 2 350.532 1.848 50 30 FDEALO Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000077485795 523357009 /nfs/dbraw/zinc/35/70/09/523357009.db2.gz NPZPTDOIJLNFMO-UHFFFAOYSA-N 1 2 366.421 1.804 50 30 FDEALO CC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccccc1C#N)CC2 ZINC000092062308 524834934 /nfs/dbraw/zinc/83/49/34/524834934.db2.gz FFXCSTMVISPSPK-UHFFFAOYSA-N 1 2 363.421 1.817 50 30 FDEALO CCOc1ccc(NC(=O)CN(CCC#N)CC[NH+]2CCOCC2)cc1 ZINC000096971336 525165259 /nfs/dbraw/zinc/16/52/59/525165259.db2.gz GVKXBWONTGVDQQ-UHFFFAOYSA-N 1 2 360.458 1.572 50 30 FDEALO Cc1cccc(S(=O)(=O)N(C)c2ccc(N3CCOCC3)[nH+]c2)c1C#N ZINC000186531707 536236546 /nfs/dbraw/zinc/23/65/46/536236546.db2.gz CFEJAUVNFUOKFS-UHFFFAOYSA-N 1 2 372.450 1.923 50 30 FDEALO COc1nccc(N2CCn3nc(C[N@@H+]4CCC[C@@H](O)C4)cc3C2)c1C#N ZINC000216792319 537146011 /nfs/dbraw/zinc/14/60/11/537146011.db2.gz ZSJJSTPYBWRPDA-MRXNPFEDSA-N 1 2 368.441 1.135 50 30 FDEALO COc1nccc(N2CCn3nc(C[N@H+]4CCC[C@@H](O)C4)cc3C2)c1C#N ZINC000216792319 537146014 /nfs/dbraw/zinc/14/60/14/537146014.db2.gz ZSJJSTPYBWRPDA-MRXNPFEDSA-N 1 2 368.441 1.135 50 30 FDEALO