smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](Cc3coc(-c4cccs4)n3)CC2)cc1 ZINC000008429316 571046878 /nfs/dbraw/zinc/04/68/78/571046878.db2.gz NQLSRMLFHGVJQK-UHFFFAOYSA-N 1 2 355.463 3.734 50 10 FHCALO CCC[N@H+](CC(=O)Nc1ccccc1C)Cc1cc(F)cc(C(C)=O)c1O ZINC000072312049 571079753 /nfs/dbraw/zinc/07/97/53/571079753.db2.gz BAQPQUNQGVQIKD-UHFFFAOYSA-N 1 2 372.440 3.893 50 10 FHCALO CCC[N@@H+](CC(=O)Nc1ccccc1C)Cc1cc(F)cc(C(C)=O)c1O ZINC000072312049 571079757 /nfs/dbraw/zinc/07/97/57/571079757.db2.gz BAQPQUNQGVQIKD-UHFFFAOYSA-N 1 2 372.440 3.893 50 10 FHCALO CCN(CC)c1ccc(/C=C2\SC(=O)N(C[NH+](CC)CC)C2=O)cc1 ZINC000034878697 571074981 /nfs/dbraw/zinc/07/49/81/571074981.db2.gz HSRPXQIWVQJRGS-LGMDPLHJSA-N 1 2 361.511 3.868 50 10 FHCALO CCCn1ccnc1[C@H]1c2[nH]c[nH+]c2CCN1Cc1cc(Cl)ccc1O ZINC000072421675 571193329 /nfs/dbraw/zinc/19/33/29/571193329.db2.gz CIWMYAIXNSEXPO-GOSISDBHSA-N 1 2 371.872 3.523 50 10 FHCALO CCCn1ccnc1[C@@H]1c2[nH]c[nH+]c2CCN1Cc1cc(Cl)ccc1O ZINC000072421674 571193340 /nfs/dbraw/zinc/19/33/40/571193340.db2.gz CIWMYAIXNSEXPO-SFHVURJKSA-N 1 2 371.872 3.523 50 10 FHCALO CCN(Cc1cccs1)C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000072084227 136141848 /nfs/dbraw/zinc/14/18/48/136141848.db2.gz CTOGFWINJXVJCG-UHFFFAOYSA-N 1 2 373.522 3.957 50 10 FHCALO Cc1cc(C(=O)N2CCC[C@@H](c3[nH+]ccn3C)C2)c(C)n1-c1ccccc1 ZINC000095516605 570466411 /nfs/dbraw/zinc/46/64/11/570466411.db2.gz IKBIFKPEFWWHGM-GOSISDBHSA-N 1 2 362.477 3.847 50 10 FHCALO Oc1ccc(-c2cnccn2)cc1C[N@@H+]1CCc2c3ccccc3[nH]c2C1 ZINC000012080225 570717225 /nfs/dbraw/zinc/71/72/25/570717225.db2.gz WBJDTZGCGIQVSN-UHFFFAOYSA-N 1 2 356.429 3.889 50 10 FHCALO Oc1ccc(-c2cnccn2)cc1C[N@H+]1CCc2c3ccccc3[nH]c2C1 ZINC000012080225 570717228 /nfs/dbraw/zinc/71/72/28/570717228.db2.gz WBJDTZGCGIQVSN-UHFFFAOYSA-N 1 2 356.429 3.889 50 10 FHCALO C[C@@H]1C[N@@H+](Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)C[C@H](C)O1 ZINC000013402142 570777591 /nfs/dbraw/zinc/77/75/91/570777591.db2.gz WFVKUPXLIMZXQM-GASCZTMLSA-N 1 2 365.429 3.775 50 10 FHCALO C[C@@H]1C[N@H+](Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)C[C@H](C)O1 ZINC000013402142 570777595 /nfs/dbraw/zinc/77/75/95/570777595.db2.gz WFVKUPXLIMZXQM-GASCZTMLSA-N 1 2 365.429 3.775 50 10 FHCALO CC(C)c1ccc(CN2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)cc1 ZINC000022815942 570950280 /nfs/dbraw/zinc/95/02/80/570950280.db2.gz AZVQSKVFMAWMJA-UHFFFAOYSA-N 1 2 368.477 3.562 50 10 FHCALO CCn1ccc2ccc([C@H]3c4[nH]cnc4CC[N@H+]3Cc3cnn(C)c3C)cc21 ZINC000072423698 571193933 /nfs/dbraw/zinc/19/39/33/571193933.db2.gz VPAIOFMZBMMUTO-QFIPXVFZSA-N 1 2 374.492 3.574 50 10 FHCALO CCn1ccc2ccc([C@H]3c4[nH]cnc4CC[N@@H+]3Cc3cnn(C)c3C)cc21 ZINC000072423698 571193935 /nfs/dbraw/zinc/19/39/35/571193935.db2.gz VPAIOFMZBMMUTO-QFIPXVFZSA-N 1 2 374.492 3.574 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@@H+]2CCC[C@@H](C)C2)c1O ZINC000023135341 571217952 /nfs/dbraw/zinc/21/79/52/571217952.db2.gz WULWKGHWNHILFD-OAHLLOKOSA-N 1 2 369.461 3.764 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@H+]2CCC[C@@H](C)C2)c1O ZINC000023135341 571217955 /nfs/dbraw/zinc/21/79/55/571217955.db2.gz WULWKGHWNHILFD-OAHLLOKOSA-N 1 2 369.461 3.764 50 10 FHCALO COc1ccc(N2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000055543897 132303377 /nfs/dbraw/zinc/30/33/77/132303377.db2.gz LXKOXXIBJSOXCZ-UHFFFAOYSA-N 1 2 361.829 3.579 50 10 FHCALO C[NH+](C)Cc1c(O)ccc(C(=O)COc2ccc(Cl)cc2Cl)c1O ZINC000019912014 521885763 /nfs/dbraw/zinc/88/57/63/521885763.db2.gz CLUIFQQTUDYEIT-UHFFFAOYSA-N 1 2 370.232 3.728 50 10 FHCALO COc1ccc(N2CC[NH+](CC(=O)c3cc(C)c(C)cc3C)CC2)cc1 ZINC000067206143 536695846 /nfs/dbraw/zinc/69/58/46/536695846.db2.gz PNHXLUSZTDENPN-UHFFFAOYSA-N 1 2 352.478 3.625 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@@H+]2CCC[C@H](C)C2)c1O ZINC000023135343 571218045 /nfs/dbraw/zinc/21/80/45/571218045.db2.gz WULWKGHWNHILFD-HNNXBMFYSA-N 1 2 369.461 3.764 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@H+]2CCC[C@H](C)C2)c1O ZINC000023135343 571218047 /nfs/dbraw/zinc/21/80/47/571218047.db2.gz WULWKGHWNHILFD-HNNXBMFYSA-N 1 2 369.461 3.764 50 10 FHCALO O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000044910721 136121844 /nfs/dbraw/zinc/12/18/44/136121844.db2.gz GCUIRFMFFGYWDU-UHFFFAOYSA-N 1 2 374.488 3.852 50 10 FHCALO COc1ccc(N2CC[NH+](CC(=O)c3ccc(C(C)C)cc3)CC2)cc1 ZINC000067206150 536696125 /nfs/dbraw/zinc/69/61/25/536696125.db2.gz YOYHUKRFGJVRCC-UHFFFAOYSA-N 1 2 352.478 3.824 50 10 FHCALO C[C@@H]1C[NH+](Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)C[C@@H](C)O1 ZINC000019790393 570902945 /nfs/dbraw/zinc/90/29/45/570902945.db2.gz WFVKUPXLIMZXQM-HUUCEWRRSA-N 1 2 365.429 3.775 50 10 FHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c[nH]c4ccccc34)C[C@@H]2C)cc1 ZINC000035369245 571167450 /nfs/dbraw/zinc/16/74/50/571167450.db2.gz ULPMNMFZZBUSCS-INIZCTEOSA-N 1 2 363.461 3.570 50 10 FHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c[nH]c4ccccc34)C[C@@H]2C)cc1 ZINC000035369245 571167452 /nfs/dbraw/zinc/16/74/52/571167452.db2.gz ULPMNMFZZBUSCS-INIZCTEOSA-N 1 2 363.461 3.570 50 10 FHCALO CCOC(=O)c1c2ccc(C[NH+](CC)CC)c(O)c2sc1NC(C)=O ZINC000003201512 204081862 /nfs/dbraw/zinc/08/18/62/204081862.db2.gz YARQEBGCVLFYGA-UHFFFAOYSA-N 1 2 364.467 3.584 50 10 FHCALO COc1ccc(N2CC[NH+](Cc3ccc(Br)s3)CC2)cc1 ZINC000055543001 136126791 /nfs/dbraw/zinc/12/67/91/136126791.db2.gz XBEACWWLXMPPKV-UHFFFAOYSA-N 1 2 367.312 3.841 50 10 FHCALO Cc1cc(C(=O)N2CCC(c3[nH+]ccn3C)CC2)c(C)n1-c1ccccc1 ZINC000091950554 570442925 /nfs/dbraw/zinc/44/29/25/570442925.db2.gz SMCRCBYUHNYVPG-UHFFFAOYSA-N 1 2 362.477 3.847 50 10 FHCALO Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001207996 570492645 /nfs/dbraw/zinc/49/26/45/570492645.db2.gz ISCHQYHWLATBOZ-MHWRWJLKSA-N 1 2 357.504 3.649 50 10 FHCALO CN(C)c1ccc(C[N@H+](C)Cn2nc(-c3cccs3)[nH]c2=S)cc1 ZINC000012561304 207393875 /nfs/dbraw/zinc/39/38/75/207393875.db2.gz IPPZZOOBKAMZAQ-UHFFFAOYSA-N 1 2 359.524 3.825 50 10 FHCALO CN(C)c1ccc(C[N@@H+](C)Cn2nc(-c3cccs3)[nH]c2=S)cc1 ZINC000012561304 207393882 /nfs/dbraw/zinc/39/38/82/207393882.db2.gz IPPZZOOBKAMZAQ-UHFFFAOYSA-N 1 2 359.524 3.825 50 10 FHCALO COc1ccc(N2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1 ZINC000055543605 132303393 /nfs/dbraw/zinc/30/33/93/132303393.db2.gz JGXWMRIPLRGDET-UHFFFAOYSA-N 1 2 361.283 3.780 50 10 FHCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)S2)CC1 ZINC000019842474 570904950 /nfs/dbraw/zinc/90/49/50/570904950.db2.gz VVRYMWYTSNLPNB-UVTDQMKNSA-N 1 2 370.305 3.601 50 10 FHCALO Cc1cc(C(=O)N2CCC[C@@H](Cn3cc[nH+]c3)C2)c(C)n1-c1ccccc1 ZINC000095372612 209035841 /nfs/dbraw/zinc/03/58/41/209035841.db2.gz OIXUSUOKFCXPQA-IBGZPJMESA-N 1 2 362.477 3.843 50 10 FHCALO COc1ccc(N2CC[NH+]([C@@H](C)c3nnc(-c4cccs4)o3)CC2)cc1 ZINC000057442349 536699829 /nfs/dbraw/zinc/69/98/29/536699829.db2.gz OBMVDEHEOTTWPS-AWEZNQCLSA-N 1 2 370.478 3.690 50 10 FHCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)Nc1ccccc1 ZINC000019793998 570903322 /nfs/dbraw/zinc/90/33/22/570903322.db2.gz YMIRMNQHCUULSM-UHFFFAOYSA-N 1 2 366.417 3.531 50 10 FHCALO CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000023224596 570959738 /nfs/dbraw/zinc/95/97/38/570959738.db2.gz XCECIVJQILBDAT-UHFFFAOYSA-N 1 2 369.417 3.609 50 10 FHCALO C[NH+](C)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000000870800 571107895 /nfs/dbraw/zinc/10/78/95/571107895.db2.gz PLLCAMNQDAHMSF-UHFFFAOYSA-N 1 2 352.415 3.837 50 10 FHCALO CCc1ccc([C@@H]2c3[nH]cnc3CC[N@H+]2Cc2ccc(N(C)C)cc2)nc1 ZINC000072423253 571193698 /nfs/dbraw/zinc/19/36/98/571193698.db2.gz PTVUXDWDHSACDN-JOCHJYFZSA-N 1 2 361.493 3.581 50 10 FHCALO CCc1ccc([C@@H]2c3[nH]cnc3CC[N@@H+]2Cc2ccc(N(C)C)cc2)nc1 ZINC000072423253 571193700 /nfs/dbraw/zinc/19/37/00/571193700.db2.gz PTVUXDWDHSACDN-JOCHJYFZSA-N 1 2 361.493 3.581 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c2O)cc1 ZINC000023135324 571218125 /nfs/dbraw/zinc/21/81/25/571218125.db2.gz YJLKVMWNBKNLPH-HNNXBMFYSA-N 1 2 369.461 3.906 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c2O)cc1 ZINC000023135324 571218127 /nfs/dbraw/zinc/21/81/27/571218127.db2.gz YJLKVMWNBKNLPH-HNNXBMFYSA-N 1 2 369.461 3.906 50 10 FHCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)S2)CC1 ZINC000019842436 570904286 /nfs/dbraw/zinc/90/42/86/570904286.db2.gz YSKMHZZMLSKGFA-CYVLTUHYSA-N 1 2 363.486 3.571 50 10 FHCALO CCn1ccc2ccc([C@@H]3c4[nH]cnc4CC[N@H+]3Cc3cnn(C)c3C)cc21 ZINC000072423697 571194004 /nfs/dbraw/zinc/19/40/04/571194004.db2.gz VPAIOFMZBMMUTO-JOCHJYFZSA-N 1 2 374.492 3.574 50 10 FHCALO CCn1ccc2ccc([C@@H]3c4[nH]cnc4CC[N@@H+]3Cc3cnn(C)c3C)cc21 ZINC000072423697 571194006 /nfs/dbraw/zinc/19/40/06/571194006.db2.gz VPAIOFMZBMMUTO-JOCHJYFZSA-N 1 2 374.492 3.574 50 10 FHCALO O=c1oc2c(ccc(O)c2C[NH2+]Cc2cccc(Cl)c2)c2c1CCC2 ZINC000006756206 207162021 /nfs/dbraw/zinc/16/20/21/207162021.db2.gz USZLHDLKJLYBMH-UHFFFAOYSA-N 1 2 355.821 3.931 50 10 FHCALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccco2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000008709506 207244051 /nfs/dbraw/zinc/24/40/51/207244051.db2.gz GRLKBGKVIFQUIA-UHFFFAOYSA-N 1 2 366.417 3.731 50 10 FHCALO Cc1cc(C(=O)C[N@H+](C)Cc2ccco2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000008709506 207244056 /nfs/dbraw/zinc/24/40/56/207244056.db2.gz GRLKBGKVIFQUIA-UHFFFAOYSA-N 1 2 366.417 3.731 50 10 FHCALO Cc1cc(C(=O)N2CCC[C@H](c3[nH+]ccn3C)C2)c(C)n1-c1ccccc1 ZINC000095516604 209070217 /nfs/dbraw/zinc/07/02/17/209070217.db2.gz IKBIFKPEFWWHGM-SFHVURJKSA-N 1 2 362.477 3.847 50 10 FHCALO Oc1ccc(Br)cc1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000055065478 132303496 /nfs/dbraw/zinc/30/34/96/132303496.db2.gz QMYRVALMMQKCPL-UHFFFAOYSA-N 1 2 365.246 3.616 50 10 FHCALO COc1ccc(N2CC[NH+](Cc3ncc(-c4ccc(F)cc4)o3)CC2)cc1 ZINC000057442357 136129380 /nfs/dbraw/zinc/12/93/80/136129380.db2.gz SLLZUOJXEGXNIL-UHFFFAOYSA-N 1 2 367.424 3.812 50 10 FHCALO Cc1[nH+]c2ccccc2n1CCNC(=O)/C=C/c1ccc2c(c1)CCCN2C ZINC000061366533 136132475 /nfs/dbraw/zinc/13/24/75/136132475.db2.gz QHPSVFBTRFYEHI-ZRDIBKRKSA-N 1 2 374.488 3.557 50 10 FHCALO COc1cc2c(cc1OC)[C@@H](c1cc(Cl)cc(Cl)c1O)[NH2+]CC2 ZINC000022204761 570940994 /nfs/dbraw/zinc/94/09/94/570940994.db2.gz LKKRQAIVTCEJMN-INIZCTEOSA-N 1 2 354.233 3.951 50 10 FHCALO COc1ccc(-c2nc(COc3ccc[nH+]c3N)c(C)o2)c(OC)c1C ZINC000067967697 571152476 /nfs/dbraw/zinc/15/24/76/571152476.db2.gz OJLRVJKLFHYSJH-UHFFFAOYSA-N 1 2 355.394 3.532 50 10 FHCALO COc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)c1 ZINC000004084984 571354951 /nfs/dbraw/zinc/35/49/51/571354951.db2.gz ZMBLLHUNANYGNR-UHFFFAOYSA-N 1 2 369.417 3.553 50 10 biogenic FHCALO Cc1cc(C(=O)N2CCC[C@H](Cn3cc[nH+]c3)C2)c(C)n1-c1ccccc1 ZINC000095372611 209035374 /nfs/dbraw/zinc/03/53/74/209035374.db2.gz OIXUSUOKFCXPQA-LJQANCHMSA-N 1 2 362.477 3.843 50 10 FHCALO CCOC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)C[N@@H+](C)CC3 ZINC000019816445 570903841 /nfs/dbraw/zinc/90/38/41/570903841.db2.gz OXDWHZRIHMZZCB-UHFFFAOYSA-N 1 2 373.503 3.772 50 10 FHCALO CCOC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)C[N@H+](C)CC3 ZINC000019816445 570903844 /nfs/dbraw/zinc/90/38/44/570903844.db2.gz OXDWHZRIHMZZCB-UHFFFAOYSA-N 1 2 373.503 3.772 50 10 FHCALO COCCC[NH2+]Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000006719594 207155538 /nfs/dbraw/zinc/15/55/38/207155538.db2.gz JFUMJZBANZJAOR-UHFFFAOYSA-N 1 2 367.445 3.524 50 10 FHCALO COc1cc2c(cc1OC)[C@H](c1cc(Cl)cc(Cl)c1O)[NH2+]CC2 ZINC000022204758 570940935 /nfs/dbraw/zinc/94/09/35/570940935.db2.gz LKKRQAIVTCEJMN-MRXNPFEDSA-N 1 2 354.233 3.951 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCC(C)CC3)c2O)cc1 ZINC000023135349 571218015 /nfs/dbraw/zinc/21/80/15/571218015.db2.gz TZQWPQCQFTYZJT-UHFFFAOYSA-N 1 2 369.461 3.764 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c2O)cc1 ZINC000023135326 571218079 /nfs/dbraw/zinc/21/80/79/571218079.db2.gz YJLKVMWNBKNLPH-OAHLLOKOSA-N 1 2 369.461 3.906 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c2O)cc1 ZINC000023135326 571218080 /nfs/dbraw/zinc/21/80/80/571218080.db2.gz YJLKVMWNBKNLPH-OAHLLOKOSA-N 1 2 369.461 3.906 50 10 FHCALO CC[NH+](CC)c1ccc(-n2c(C)cc(C=C3NC(=O)NC3=O)c2C)cc1 ZINC000033349560 571236951 /nfs/dbraw/zinc/23/69/51/571236951.db2.gz MOYUFPFXOZLGFO-LDADJPATSA-N 1 2 352.438 3.961 50 10 FHCALO O=c1oc2c(ccc(O)c2C[NH2+]CCc2cccc(F)c2)c2c1CCCC2 ZINC000020572971 207744725 /nfs/dbraw/zinc/74/47/25/207744725.db2.gz GCVSZRSAODGSCO-UHFFFAOYSA-N 1 2 367.420 3.849 50 10 FHCALO CC(C)OC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)C[N@@H+](C)CC3 ZINC000020624699 207749057 /nfs/dbraw/zinc/74/90/57/207749057.db2.gz PUJHLUFZIBARTG-UHFFFAOYSA-N 1 2 371.462 3.692 50 10 FHCALO CC(C)OC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)C[N@H+](C)CC3 ZINC000020624699 207749063 /nfs/dbraw/zinc/74/90/63/207749063.db2.gz PUJHLUFZIBARTG-UHFFFAOYSA-N 1 2 371.462 3.692 50 10 FHCALO Cc1cc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)c(C)n1-c1ccccn1 ZINC000025182217 570991989 /nfs/dbraw/zinc/99/19/89/570991989.db2.gz HGCTTWMSBCFBGN-UHFFFAOYSA-N 1 2 371.444 3.986 50 10 FHCALO CCn1ccc2c1cccc2[C@H]1CC(=O)NCc2[nH+]c3ccc(C)cn3c21 ZINC000065403422 571143140 /nfs/dbraw/zinc/14/31/40/571143140.db2.gz WBZSQPGXPPQIDI-QGZVFWFLSA-N 1 2 358.445 3.769 50 10 FHCALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)cc1 ZINC000001049669 571144739 /nfs/dbraw/zinc/14/47/39/571144739.db2.gz LVYSYSPHTNXRQW-UHFFFAOYSA-N 1 2 351.402 3.770 50 10 aggregator,biogenic FHCALO Cc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c(C)n1-c1ccccc1C ZINC000014065942 570803122 /nfs/dbraw/zinc/80/31/22/570803122.db2.gz QNJWOQQLHRKVDH-UHFFFAOYSA-N 1 2 374.488 3.760 50 10 FHCALO Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000015218822 211126093 /nfs/dbraw/zinc/12/60/93/211126093.db2.gz ISCHQYHWLATBOZ-YBEGLDIGSA-N 1 2 357.504 3.649 50 10 FHCALO COc1ccc(N2CC[NH+]([C@H](C)c3nnc(-c4cccs4)o3)CC2)cc1 ZINC000057442351 136129427 /nfs/dbraw/zinc/12/94/27/136129427.db2.gz OBMVDEHEOTTWPS-CQSZACIVSA-N 1 2 370.478 3.690 50 10 FHCALO Oc1c(Br)cc(Br)cc1CNc1cccc[nH+]1 ZINC000006192351 571161121 /nfs/dbraw/zinc/16/11/21/571161121.db2.gz YBGZQNQZYYQXOC-UHFFFAOYSA-N 1 2 358.033 3.924 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[NH+]2CCCCC2)c1O ZINC000023135309 210235157 /nfs/dbraw/zinc/23/51/57/210235157.db2.gz NFYMPILOJNGGQF-UHFFFAOYSA-N 1 2 355.434 3.518 50 10 FHCALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000848454 210224143 /nfs/dbraw/zinc/22/41/43/210224143.db2.gz PGMWYXYEIOIGHC-UHFFFAOYSA-N 1 2 363.417 3.884 50 10 FHCALO Cc1cc(C(=O)N(Cc2[nH+]ccn2C)C(C)C)c(C)n1-c1ccccc1 ZINC000215931617 568096248 /nfs/dbraw/zinc/09/62/48/568096248.db2.gz AXHKHJITJUIMSO-UHFFFAOYSA-N 1 2 350.466 3.878 50 10 FHCALO CSc1ccccc1N1C(=O)[C@@H]2C[C@H]1C[N@H+]2Cc1cc(Cl)ccc1O ZINC000011977038 570713655 /nfs/dbraw/zinc/71/36/55/570713655.db2.gz SBYGZUSBYYIQEF-HOCLYGCPSA-N 1 2 374.893 3.757 50 10 FHCALO CSc1ccccc1N1C(=O)[C@@H]2C[C@H]1C[N@@H+]2Cc1cc(Cl)ccc1O ZINC000011977038 570713656 /nfs/dbraw/zinc/71/36/56/570713656.db2.gz SBYGZUSBYYIQEF-HOCLYGCPSA-N 1 2 374.893 3.757 50 10 FHCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1cccs1 ZINC000033341096 571236590 /nfs/dbraw/zinc/23/65/90/571236590.db2.gz GKNDBXRLKYNHNN-LGMDPLHJSA-N 1 2 369.515 3.536 50 10 FHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 ZINC000055069955 536695045 /nfs/dbraw/zinc/69/50/45/536695045.db2.gz QSHPFMOFDYGZEZ-UHFFFAOYSA-N 1 2 367.493 3.579 50 10 FHCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH+]2CCCC2)cc1 ZINC000004001404 571353912 /nfs/dbraw/zinc/35/39/12/571353912.db2.gz RMFSTFZQJFZOIL-UHFFFAOYSA-N 1 2 351.402 3.770 50 10 biogenic FHCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)S2)CC1 ZINC000020675092 220339491 /nfs/dbraw/zinc/33/94/91/220339491.db2.gz YSKMHZZMLSKGFA-XDJHFCHBSA-N 1 2 363.486 3.571 50 10 FHCALO CCOc1cccc(C[N@@H+]2CCc3nc[nH]c3[C@H]2c2cccc(F)c2)c1O ZINC000067885137 221301554 /nfs/dbraw/zinc/30/15/54/221301554.db2.gz NEGDQPIAOYZEAN-HXUWFJFHSA-N 1 2 367.424 3.801 50 10 FHCALO CCOc1cccc(C[N@H+]2CCc3nc[nH]c3[C@H]2c2cccc(F)c2)c1O ZINC000067885137 221301558 /nfs/dbraw/zinc/30/15/58/221301558.db2.gz NEGDQPIAOYZEAN-HXUWFJFHSA-N 1 2 367.424 3.801 50 10 FHCALO Cc1[nH+]c2ccccc2n1CCNC(=O)/C=C\c1ccc2c(c1)CCCN2C ZINC000098055623 132231653 /nfs/dbraw/zinc/23/16/53/132231653.db2.gz QHPSVFBTRFYEHI-BENRWUELSA-N 1 2 374.488 3.557 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@@H+]2CCCC[C@H]2C)c1O ZINC000023135332 210237123 /nfs/dbraw/zinc/23/71/23/210237123.db2.gz OKTNWOQZCAMSKP-OAHLLOKOSA-N 1 2 369.461 3.906 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@H+]2CCCC[C@H]2C)c1O ZINC000023135332 210237127 /nfs/dbraw/zinc/23/71/27/210237127.db2.gz OKTNWOQZCAMSKP-OAHLLOKOSA-N 1 2 369.461 3.906 50 10 FHCALO Cc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c23)cc1 ZINC000019782250 211254886 /nfs/dbraw/zinc/25/48/86/211254886.db2.gz WBPYVAMOCJSDSK-UHFFFAOYSA-N 1 2 351.402 3.510 50 10 FHCALO COc1ccc(N2CC[NH+](Cc3cccc(Br)c3)CC2)cc1 ZINC000055542990 132376197 /nfs/dbraw/zinc/37/61/97/132376197.db2.gz DPRZMRPZXOEJEE-UHFFFAOYSA-N 1 2 361.283 3.780 50 10 FHCALO CCc1cccc2c(C3=CCN(c4[nH+]cnc5c4cnn5C)CC3)c[nH]c21 ZINC000012748618 571069334 /nfs/dbraw/zinc/06/93/34/571069334.db2.gz FBQTZUQXXUUKKV-UHFFFAOYSA-N 1 2 358.449 3.701 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@@H+]2CCCC[C@@H]2C)c1O ZINC000023135329 210236981 /nfs/dbraw/zinc/23/69/81/210236981.db2.gz OKTNWOQZCAMSKP-HNNXBMFYSA-N 1 2 369.461 3.906 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[N@H+]2CCCC[C@@H]2C)c1O ZINC000023135329 210236985 /nfs/dbraw/zinc/23/69/85/210236985.db2.gz OKTNWOQZCAMSKP-HNNXBMFYSA-N 1 2 369.461 3.906 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2O)cc1 ZINC000023135338 210236429 /nfs/dbraw/zinc/23/64/29/210236429.db2.gz VYFBQXYIMTUZTP-HNNXBMFYSA-N 1 2 369.461 3.764 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2O)cc1 ZINC000023135338 210236434 /nfs/dbraw/zinc/23/64/34/210236434.db2.gz VYFBQXYIMTUZTP-HNNXBMFYSA-N 1 2 369.461 3.764 50 10 FHCALO CCC12CN3CC(CC)(C[NH+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019320508 211214535 /nfs/dbraw/zinc/21/45/35/211214535.db2.gz ZWMXYAWDCNEHQV-UHFFFAOYSA-N 1 2 350.462 3.551 50 10 FHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c[nH]c4ccccc34)C[C@H]2C)cc1 ZINC000033743127 570580270 /nfs/dbraw/zinc/58/02/70/570580270.db2.gz ULPMNMFZZBUSCS-MRXNPFEDSA-N 1 2 363.461 3.570 50 10 FHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c[nH]c4ccccc34)C[C@H]2C)cc1 ZINC000033743127 570580275 /nfs/dbraw/zinc/58/02/75/570580275.db2.gz ULPMNMFZZBUSCS-MRXNPFEDSA-N 1 2 363.461 3.570 50 10 FHCALO O=c1cc(-c2ccccc2)c2ccc(O)c(C[NH2+]Cc3cccnc3)c2o1 ZINC000005426217 570654760 /nfs/dbraw/zinc/65/47/60/570654760.db2.gz ZIZPYNGZRUNYJJ-UHFFFAOYSA-N 1 2 358.397 3.850 50 10 FHCALO COc1ccccc1CC(=O)c1ccc(O)c(C[NH+]2CCC(C)CC2)c1O ZINC000023135352 210236547 /nfs/dbraw/zinc/23/65/47/210236547.db2.gz ZGLRENQJAKOUKM-UHFFFAOYSA-N 1 2 369.461 3.764 50 10 FHCALO CCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCOCC2)c1O ZINC000019926365 211262186 /nfs/dbraw/zinc/26/21/86/211262186.db2.gz HTOGVDLZPALUDT-UHFFFAOYSA-N 1 2 365.429 3.560 50 10 FHCALO CCn1ccc2c1cccc2[C@@H]1CC(=O)NCc2[nH+]c3ccc(C)cn3c21 ZINC000065403421 221212419 /nfs/dbraw/zinc/21/24/19/221212419.db2.gz WBZSQPGXPPQIDI-KRWDZBQOSA-N 1 2 358.445 3.769 50 10 FHCALO COc1ccc([C@H]2c3[nH]cnc3CC[N@H+]2Cc2cc(C)ccc2O)c(F)c1 ZINC000067784965 221284445 /nfs/dbraw/zinc/28/44/45/221284445.db2.gz VWROQESXKUMYRM-NRFANRHFSA-N 1 2 367.424 3.719 50 10 FHCALO COc1ccc([C@H]2c3[nH]cnc3CC[N@@H+]2Cc2cc(C)ccc2O)c(F)c1 ZINC000067784965 221284448 /nfs/dbraw/zinc/28/44/48/221284448.db2.gz VWROQESXKUMYRM-NRFANRHFSA-N 1 2 367.424 3.719 50 10 FHCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1cccs1 ZINC000020029215 220309141 /nfs/dbraw/zinc/30/91/41/220309141.db2.gz GKNDBXRLKYNHNN-GHRIWEEISA-N 1 2 369.515 3.536 50 10 FHCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)cc1OC ZINC000004353829 570753720 /nfs/dbraw/zinc/75/37/20/570753720.db2.gz VNDOLVPXXSKIDC-UHFFFAOYSA-N 1 2 369.417 3.553 50 10 biogenic FHCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[N@@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000085878681 571127322 /nfs/dbraw/zinc/12/73/22/571127322.db2.gz MMCKWDBPDYZIFC-HXUWFJFHSA-N 1 2 365.429 3.689 50 10 FHCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[N@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000085878681 571127326 /nfs/dbraw/zinc/12/73/26/571127326.db2.gz MMCKWDBPDYZIFC-HXUWFJFHSA-N 1 2 365.429 3.689 50 10 FHCALO CCOC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000020289845 220319999 /nfs/dbraw/zinc/31/99/99/220319999.db2.gz UTKGIIAKYNUWMA-UHFFFAOYSA-N 1 2 367.474 3.614 50 10 FHCALO CCOC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000020289845 220320004 /nfs/dbraw/zinc/32/00/04/220320004.db2.gz UTKGIIAKYNUWMA-UHFFFAOYSA-N 1 2 367.474 3.614 50 10 FHCALO C[N@@H+]1CCc2nc3sc(C(=O)Oc4ccc(Cl)cc4)c(N)c3cc2C1 ZINC000020588794 220335415 /nfs/dbraw/zinc/33/54/15/220335415.db2.gz GTKIOSVRBYSRLU-UHFFFAOYSA-N 1 2 373.865 3.739 50 10 FHCALO C[N@H+]1CCc2nc3sc(C(=O)Oc4ccc(Cl)cc4)c(N)c3cc2C1 ZINC000020588794 220335419 /nfs/dbraw/zinc/33/54/19/220335419.db2.gz GTKIOSVRBYSRLU-UHFFFAOYSA-N 1 2 373.865 3.739 50 10 FHCALO COc1ccc(C(=O)C[N@H+]2CC=C(c3ccc(N(C)C)cc3)CC2)cc1 ZINC000063805052 221143770 /nfs/dbraw/zinc/14/37/70/221143770.db2.gz LVMAFGVJLVOQRA-UHFFFAOYSA-N 1 2 350.462 3.733 50 10 FHCALO COc1ccc(C(=O)C[N@@H+]2CC=C(c3ccc(N(C)C)cc3)CC2)cc1 ZINC000063805052 221143773 /nfs/dbraw/zinc/14/37/73/221143773.db2.gz LVMAFGVJLVOQRA-UHFFFAOYSA-N 1 2 350.462 3.733 50 10 FHCALO COc1ccc(N2CC[NH+](Cc3cc(Br)cs3)CC2)cc1 ZINC000055543005 136126903 /nfs/dbraw/zinc/12/69/03/136126903.db2.gz VAAMZLSOYNMZAI-UHFFFAOYSA-N 1 2 367.312 3.841 50 10 FHCALO O=C(c1ccccc1)c1ccc(O)c(C[N@@H+]2CCc3ccccc3C2)c1O ZINC000032932622 570872421 /nfs/dbraw/zinc/87/24/21/570872421.db2.gz ZRIQLCVOPVFRKB-UHFFFAOYSA-N 1 2 359.425 3.887 50 10 FHCALO O=C(c1ccccc1)c1ccc(O)c(C[N@H+]2CCc3ccccc3C2)c1O ZINC000032932622 570872422 /nfs/dbraw/zinc/87/24/22/570872422.db2.gz ZRIQLCVOPVFRKB-UHFFFAOYSA-N 1 2 359.425 3.887 50 10 FHCALO CCCC12CN3CC(C)(C[N@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019320239 220249237 /nfs/dbraw/zinc/24/92/37/220249237.db2.gz DXFPXUXHOZUYRX-UHFFFAOYSA-N 1 2 350.462 3.551 50 10 FHCALO CCCC12CN3CC(C)(C[N@@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019320239 220249245 /nfs/dbraw/zinc/24/92/45/220249245.db2.gz DXFPXUXHOZUYRX-UHFFFAOYSA-N 1 2 350.462 3.551 50 10 FHCALO C[C@H]1C[NH+](Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)C[C@H](C)O1 ZINC000019790394 220296099 /nfs/dbraw/zinc/29/60/99/220296099.db2.gz WFVKUPXLIMZXQM-GJZGRUSLSA-N 1 2 365.429 3.775 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCCCC3)c2O)cc1 ZINC000023135306 571218025 /nfs/dbraw/zinc/21/80/25/571218025.db2.gz QOQDOTMDICSQPW-UHFFFAOYSA-N 1 2 355.434 3.518 50 10 FHCALO COc1cccc(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c1 ZINC000013722436 220089367 /nfs/dbraw/zinc/08/93/67/220089367.db2.gz KPPQXEPXCPOZAE-UHFFFAOYSA-N 1 2 351.402 3.770 50 10 FHCALO CCCCC12CN3CC(C)(C[N@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019323683 220250256 /nfs/dbraw/zinc/25/02/56/220250256.db2.gz ZRHALYVUKOPZIQ-UHFFFAOYSA-N 1 2 364.489 3.941 50 10 FHCALO CCCCC12CN3CC(C)(C[N@@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019323683 220250258 /nfs/dbraw/zinc/25/02/58/220250258.db2.gz ZRHALYVUKOPZIQ-UHFFFAOYSA-N 1 2 364.489 3.941 50 10 FHCALO COc1ccc([C@@H]2c3[nH]cnc3CC[N@H+]2Cc2cc(C)ccc2O)c(F)c1 ZINC000067784969 221284869 /nfs/dbraw/zinc/28/48/69/221284869.db2.gz VWROQESXKUMYRM-OAQYLSRUSA-N 1 2 367.424 3.719 50 10 FHCALO COc1ccc([C@@H]2c3[nH]cnc3CC[N@@H+]2Cc2cc(C)ccc2O)c(F)c1 ZINC000067784969 221284872 /nfs/dbraw/zinc/28/48/72/221284872.db2.gz VWROQESXKUMYRM-OAQYLSRUSA-N 1 2 367.424 3.719 50 10 FHCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(C(C)(C)C)cc3)S2)CC1 ZINC000013547700 220073792 /nfs/dbraw/zinc/07/37/92/220073792.db2.gz HTTJZPGROKBJIB-VKAVYKQESA-N 1 2 357.523 3.592 50 10 FHCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3Cl)S2)CC1 ZINC000019842469 220302455 /nfs/dbraw/zinc/30/24/55/220302455.db2.gz KZXUIOQBQPAPMY-ZROIWOOFSA-N 1 2 370.305 3.601 50 10 FHCALO O=C(c1coc2ccc(O)c(C[NH+]3CCOCC3)c12)c1ccc(Cl)cc1 ZINC000022027874 220374066 /nfs/dbraw/zinc/37/40/66/220374066.db2.gz AZTJMOHRJNVRGH-UHFFFAOYSA-N 1 2 371.820 3.855 50 10 FHCALO O=c1oc2c(ccc(O)c2C[NH+]2CCOCC2)cc1-c1ccc(Cl)cc1 ZINC000020419238 571329433 /nfs/dbraw/zinc/32/94/33/571329433.db2.gz CNVMEXDFYMXAFA-UHFFFAOYSA-N 1 2 371.820 3.651 50 10 FHCALO Cc1ccc(C2(O)CC[NH+](Cc3cc(Cl)cc(Cl)c3O)CC2)nc1 ZINC000067774825 221284015 /nfs/dbraw/zinc/28/40/15/221284015.db2.gz QLBQQHHHLCIZRL-UHFFFAOYSA-N 1 2 367.276 3.886 50 10 FHCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000085878679 571127290 /nfs/dbraw/zinc/12/72/90/571127290.db2.gz MMCKWDBPDYZIFC-FQEVSTJZSA-N 1 2 365.429 3.689 50 10 FHCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000085878679 571127292 /nfs/dbraw/zinc/12/72/92/571127292.db2.gz MMCKWDBPDYZIFC-FQEVSTJZSA-N 1 2 365.429 3.689 50 10 FHCALO CCc1ccc([C@H]2c3[nH]cnc3CC[N@H+]2Cc2ccc(N(C)C)cc2)nc1 ZINC000072423254 571193589 /nfs/dbraw/zinc/19/35/89/571193589.db2.gz PTVUXDWDHSACDN-QFIPXVFZSA-N 1 2 361.493 3.581 50 10 FHCALO CCc1ccc([C@H]2c3[nH]cnc3CC[N@@H+]2Cc2ccc(N(C)C)cc2)nc1 ZINC000072423254 571193590 /nfs/dbraw/zinc/19/35/90/571193590.db2.gz PTVUXDWDHSACDN-QFIPXVFZSA-N 1 2 361.493 3.581 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2O)cc1 ZINC000023135335 571218140 /nfs/dbraw/zinc/21/81/40/571218140.db2.gz VYFBQXYIMTUZTP-OAHLLOKOSA-N 1 2 369.461 3.764 50 10 FHCALO COc1ccc(CC(=O)c2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2O)cc1 ZINC000023135335 571218141 /nfs/dbraw/zinc/21/81/41/571218141.db2.gz VYFBQXYIMTUZTP-OAHLLOKOSA-N 1 2 369.461 3.764 50 10 FHCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)c(OC)c1 ZINC000006623814 571237443 /nfs/dbraw/zinc/23/74/43/571237443.db2.gz DUXOXZZJZFYQMR-UHFFFAOYSA-N 1 2 369.417 3.553 50 10 biogenic FHCALO