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@@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1cccc(C#N)c1)OCCCO3 ZINC000005422895 204130315 /nfs/dbraw/zinc/13/03/15/204130315.db2.gz GAIAQWRWVRAJJR-OAHLLOKOSA-N 1 2 377.444 3.277 50 30 GGEALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1cccc(C#N)c1)OCCCO3 ZINC000005422895 204130317 /nfs/dbraw/zinc/13/03/17/204130317.db2.gz GAIAQWRWVRAJJR-OAHLLOKOSA-N 1 2 377.444 3.277 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000005489600 204136045 /nfs/dbraw/zinc/13/60/45/204136045.db2.gz CXWWLUXKAYVNGC-SELCWUDQSA-N 1 2 384.863 3.323 50 30 GGEALO COc1cc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)c(OC)cc1Cl ZINC000008682323 204283632 /nfs/dbraw/zinc/28/36/32/204283632.db2.gz KFJHALALJZAHHY-UHFFFAOYSA-N 1 2 392.912 3.492 50 30 GGEALO N#Cc1ccccc1C[NH+]1CCN(c2nccc(CCC(F)(F)F)n2)CC1 ZINC000071707828 136165784 /nfs/dbraw/zinc/16/57/84/136165784.db2.gz CCIOLELJTOISHW-UHFFFAOYSA-N 1 2 375.398 3.165 50 30 GGEALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC[C@@H](C#N)C3)csc2C1 ZINC000426640343 534362446 /nfs/dbraw/zinc/36/24/46/534362446.db2.gz DKGHTSXLBPNMOO-HNNXBMFYSA-N 1 2 384.505 3.287 50 30 GGEALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC[C@@H](C#N)C3)csc2C1 ZINC000426640343 534362454 /nfs/dbraw/zinc/36/24/54/534362454.db2.gz DKGHTSXLBPNMOO-HNNXBMFYSA-N 1 2 384.505 3.287 50 30 GGEALO C=C(C)COc1ccc2c(C)c(CC(=O)NCCCn3cc[nH+]c3)c(=O)oc2c1 ZINC000006665025 518615825 /nfs/dbraw/zinc/61/58/25/518615825.db2.gz GYBGLAGCNRMQAW-UHFFFAOYSA-N 1 2 395.459 3.002 50 30 GGEALO C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccccc1-c1[nH]cc[nH+]1)CC2 ZINC000092078130 518858021 /nfs/dbraw/zinc/85/80/21/518858021.db2.gz OOIJXRIGCSPDOI-UHFFFAOYSA-N 1 2 378.476 3.108 50 30 GGEALO C=CC[NH+]1CCN(C(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)CC1 ZINC000065306328 518865888 /nfs/dbraw/zinc/86/58/88/518865888.db2.gz JKPSSWSSTJEESS-UHFFFAOYSA-N 1 2 377.901 3.187 50 30 GGEALO CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3[nH+]ccn3CC3CC3)CC2)o1 ZINC000095509748 519330780 /nfs/dbraw/zinc/33/07/80/519330780.db2.gz DKCPPTLFVMRRDE-UHFFFAOYSA-N 1 2 381.476 3.028 50 30 GGEALO CC(C)(O)C#Cc1ccc(-c2[nH+]ccn2-c2cccc(N3CCNC3=O)c2)cc1 ZINC000071735629 519330964 /nfs/dbraw/zinc/33/09/64/519330964.db2.gz BXCOWNXFSZJYTR-UHFFFAOYSA-N 1 2 386.455 3.191 50 30 GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2C)O3)CC1 ZINC000020503807 521687963 /nfs/dbraw/zinc/68/79/63/521687963.db2.gz XRHPXKKNKPEQEE-STZFKDTASA-N 1 2 378.472 3.454 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000102744963 521755375 /nfs/dbraw/zinc/75/53/75/521755375.db2.gz IQSMNTKWVGQRTP-NHFXJNLRSA-N 1 2 389.455 3.151 50 30 GGEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+](C)C)C1=O ZINC000020611329 522816751 /nfs/dbraw/zinc/81/67/51/522816751.db2.gz BJMPAFPOMORMFH-OCKHKDLRSA-N 1 2 385.416 3.096 50 30 biogenic GGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1)O2 ZINC000020503748 523719078 /nfs/dbraw/zinc/71/90/78/523719078.db2.gz SJDDMPMTZFPONB-ZHZULCJRSA-N 1 2 383.444 3.103 50 30 GGEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2Cl)O3)CC1 ZINC000022575480 523908713 /nfs/dbraw/zinc/90/87/13/523908713.db2.gz FKXBMIFLIHPHME-UNOMPAQXSA-N 1 2 384.863 3.409 50 30 GGEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc(Cl)c2)O3)CC1 ZINC000020519438 523909572 /nfs/dbraw/zinc/90/95/72/523909572.db2.gz QXPQGTXIWBPANC-UNOMPAQXSA-N 1 2 384.863 3.409 50 30 GGEALO CN(C)/N=C1/c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000055211488 523969026 /nfs/dbraw/zinc/96/90/26/523969026.db2.gz UBTNLCDBSAXSDQ-GYHWCHFESA-N 1 2 376.504 3.211 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000102859851 526951000 /nfs/dbraw/zinc/95/10/00/526951000.db2.gz USXDVGXLSJKKBV-YDJIHCHBSA-N 1 2 387.439 3.395 50 30 GGEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000102859851 526951002 /nfs/dbraw/zinc/95/10/02/526951002.db2.gz USXDVGXLSJKKBV-YDJIHCHBSA-N 1 2 387.439 3.395 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccs1)c1ccccc1 ZINC000102877474 526951168 /nfs/dbraw/zinc/95/11/68/526951168.db2.gz CPEHGWGALIZBBU-SELCWUDQSA-N 1 2 393.468 3.457 50 30 GGEALO COc1cc(NC(=[NH2+])N=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000043761381 570271684 /nfs/dbraw/zinc/27/16/84/570271684.db2.gz QFRJJLVMPXIPMN-GZIVZEMBSA-N 1 2 386.452 3.121 50 30 GGEALO CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1[nH]cc[nH+]1 ZINC000012348722 570369347 /nfs/dbraw/zinc/36/93/47/570369347.db2.gz AUUKQDPTMSTKNL-MRXNPFEDSA-N 1 2 375.432 3.089 50 30 GGEALO CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1[nH]cc[nH+]1 ZINC000012348729 570369532 /nfs/dbraw/zinc/36/95/32/570369532.db2.gz AUUKQDPTMSTKNL-INIZCTEOSA-N 1 2 375.432 3.089 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000104190488 570897590 /nfs/dbraw/zinc/89/75/90/570897590.db2.gz PWSGXGWDCFBMEB-SELCWUDQSA-N 1 2 395.390 3.127 50 30 GGEALO Cc1ccc(S(=O)(=O)c2nc(C=[NH+]Nc3ccccc3)oc2N(C)C)cc1 ZINC000004539711 570913309 /nfs/dbraw/zinc/91/33/09/570913309.db2.gz ZBTWVZPHYYDBSS-DEDYPNTBSA-N 1 2 384.461 3.328 50 30 GGEALO N#Cc1ccc(C[NH+]2CCN([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000023247719 570992602 /nfs/dbraw/zinc/99/26/02/570992602.db2.gz CCLPYVDVEVSSEY-QHCPKHFHSA-N 1 2 388.515 3.040 50 30 GGEALO N#Cc1ccc(CN2CC[NH+]([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000023247719 570992605 /nfs/dbraw/zinc/99/26/05/570992605.db2.gz CCLPYVDVEVSSEY-QHCPKHFHSA-N 1 2 388.515 3.040 50 30 GGEALO COc1ccccc1/C(C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C)=N\O ZINC000020111899 1399343206 /nfs/dbraw/zinc/34/32/06/1399343206.db2.gz VOGKNSFTQMDYRZ-AABCQZNVSA-N 1 2 384.432 3.230 50 30 biogenic GGEALO COc1ccccc1/C(C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C)=N\O ZINC000020111899 1399343210 /nfs/dbraw/zinc/34/32/10/1399343210.db2.gz VOGKNSFTQMDYRZ-AABCQZNVSA-N 1 2 384.432 3.230 50 30 biogenic GGEALO CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1 ZINC000020477392 1399347188 /nfs/dbraw/zinc/34/71/88/1399347188.db2.gz MKEOZYFNQWITDB-UHFFFAOYSA-N 1 2 377.492 3.364 50 30 GGEALO CCOc1ccc(/C=C/c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)cc1 ZINC000020512961 1399348077 /nfs/dbraw/zinc/34/80/77/1399348077.db2.gz BKZACJLEHARLGH-RMKNXTFCSA-N 1 2 382.464 3.250 50 30 GGEALO CC#CC[N@H+](Cc1ccco1)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2 ZINC000012749788 206245070 /nfs/dbraw/zinc/24/50/70/206245070.db2.gz IIZWWFIRRQOQKD-UHFFFAOYSA-N 1 2 377.444 3.477 50 30 GGEALO CC#CC[N@@H+](Cc1ccco1)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2 ZINC000012749788 206245075 /nfs/dbraw/zinc/24/50/75/206245075.db2.gz IIZWWFIRRQOQKD-UHFFFAOYSA-N 1 2 377.444 3.477 50 30 GGEALO O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002484223 206249708 /nfs/dbraw/zinc/24/97/08/206249708.db2.gz JJQNOQXOFPJAJP-UHFFFAOYSA-N 1 2 389.499 3.091 50 30 GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(C)cc2)O3)CC1 ZINC000022575499 206298422 /nfs/dbraw/zinc/29/84/22/206298422.db2.gz QKOSUWUCBDBFTG-STZFKDTASA-N 1 2 378.472 3.454 50 30 GGEALO N#Cc1c2c(c(N3CCCCC3)nc1SCC[NH+]1CCOCC1)CCCC2 ZINC000020591284 207204735 /nfs/dbraw/zinc/20/47/35/207204735.db2.gz QHSGWLQPCJLUDU-UHFFFAOYSA-N 1 2 386.565 3.247 50 30 GGEALO CCNC(=O)c1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000016681737 208151483 /nfs/dbraw/zinc/15/14/83/208151483.db2.gz JHSCEAOGIGGCLV-DAFNUICNSA-N 1 2 390.487 3.347 50 30 GGEALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC[C@H](C#N)C3)csc2C1 ZINC000426640344 534362475 /nfs/dbraw/zinc/36/24/75/534362475.db2.gz DKGHTSXLBPNMOO-OAHLLOKOSA-N 1 2 384.505 3.287 50 30 GGEALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC[C@H](C#N)C3)csc2C1 ZINC000426640344 534362484 /nfs/dbraw/zinc/36/24/84/534362484.db2.gz DKGHTSXLBPNMOO-OAHLLOKOSA-N 1 2 384.505 3.287 50 30 GGEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CC[NH+](C)CC2)C1=O ZINC000022468195 521447286 /nfs/dbraw/zinc/44/72/86/521447286.db2.gz ROSFESWROACWHK-STZFKDTASA-N 1 2 394.471 3.155 50 30 GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(OC)cc2)O3)CC1 ZINC000022575543 521686608 /nfs/dbraw/zinc/68/66/08/521686608.db2.gz YVOIRAHRDZNMPJ-STZFKDTASA-N 1 2 394.471 3.155 50 30 GGEALO CCc1nnc(NC(=O)CN2CC[NH+](Cc3ccccc3Cl)CC2)s1 ZINC000020213857 522721066 /nfs/dbraw/zinc/72/10/66/522721066.db2.gz WBHROUIFTFXREM-UHFFFAOYSA-N 1 2 379.917 3.160 50 30 GGEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c(OC)c1OC ZINC000020611239 523422602 /nfs/dbraw/zinc/42/26/02/523422602.db2.gz FVCYGJFLPNRGJI-YVLHZVERSA-N 1 2 385.416 3.096 50 30 biogenic GGEALO C[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100567266 523669305 /nfs/dbraw/zinc/66/93/05/523669305.db2.gz IMCDEVNHOSQKQR-INIZCTEOSA-N 1 2 387.436 3.107 50 30 GGEALO C[NH+]=C(Nc1ccccc1OC)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000095531867 523671568 /nfs/dbraw/zinc/67/15/68/523671568.db2.gz KCRYKOFNLWQNSA-INIZCTEOSA-N 1 2 387.436 3.107 50 30 GGEALO Cc1cc(O)c(C[NH+]2C[C@H](C)O[C@@H](C)C2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000094993338 525320927 /nfs/dbraw/zinc/32/09/27/525320927.db2.gz JHOVDKNRNMUVIR-BWBKDGHCSA-N 1 2 380.444 3.321 50 30 GGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)cc1 ZINC000095170308 526021558 /nfs/dbraw/zinc/02/15/58/526021558.db2.gz RJTSCLVFUNJHSD-IBGZPJMESA-N 1 2 391.427 3.453 50 30 GGEALO N#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000101527272 526439291 /nfs/dbraw/zinc/43/92/91/526439291.db2.gz SBGYQVWRWHRDTG-IBGZPJMESA-N 1 2 377.419 3.015 50 30 GGEALO [NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000004725381 526808314 /nfs/dbraw/zinc/80/83/14/526808314.db2.gz SESXLFWNQAFDQZ-UHFFFAOYSA-N 1 2 384.175 3.144 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000097967093 526833078 /nfs/dbraw/zinc/83/30/78/526833078.db2.gz KPQPCBUXDKULRJ-QGZVFWFLSA-N 1 2 394.456 3.008 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1)c1ccccc1 ZINC000017147448 527671708 /nfs/dbraw/zinc/67/17/08/527671708.db2.gz VNDIWNOQSSYQPR-SFHVURJKSA-N 1 2 377.400 3.145 50 30 GGEALO C#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3OCC)[C@H](CCO)C2)cc1 ZINC000104525698 570260192 /nfs/dbraw/zinc/26/01/92/570260192.db2.gz VLXGIYMQARPXEQ-HSZRJFAPSA-N 1 2 378.516 3.135 50 30 GGEALO C#Cc1ccc(CN2CC[N@H+](Cc3ccccc3OCC)[C@H](CCO)C2)cc1 ZINC000104525698 570260193 /nfs/dbraw/zinc/26/01/93/570260193.db2.gz VLXGIYMQARPXEQ-HSZRJFAPSA-N 1 2 378.516 3.135 50 30 GGEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000020572851 570268562 /nfs/dbraw/zinc/26/85/62/570268562.db2.gz IDPGZJNGTDRYQN-MOSHPQCFSA-N 1 2 394.471 3.073 50 30 GGEALO N#Cc1c(N)nc2c(c1COCc1ccccc1)C[N@H+](Cc1ccccn1)CC2 ZINC000072168127 570312669 /nfs/dbraw/zinc/31/26/69/570312669.db2.gz BHLZOFBPYUKXNQ-UHFFFAOYSA-N 1 2 385.471 3.206 50 30 GGEALO N#Cc1c(N)nc2c(c1COCc1ccccc1)C[N@@H+](Cc1ccccn1)CC2 ZINC000072168127 570312671 /nfs/dbraw/zinc/31/26/71/570312671.db2.gz BHLZOFBPYUKXNQ-UHFFFAOYSA-N 1 2 385.471 3.206 50 30 GGEALO Cn1c[nH+]c2cc(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)ccc21 ZINC000604419527 570363494 /nfs/dbraw/zinc/36/34/94/570363494.db2.gz ISSCLESSQKRSBA-UHFFFAOYSA-N 1 2 387.468 3.413 50 30 GGEALO N#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000004721195 570397615 /nfs/dbraw/zinc/39/76/15/570397615.db2.gz DEFPWTQCXHZEPD-IBGZPJMESA-N 1 2 377.419 3.015 50 30 GGEALO CC(C)=C1Oc2c(ccc(O)c2C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000041584751 570410232 /nfs/dbraw/zinc/41/02/32/570410232.db2.gz DTCXQLQILFRBER-CABCVRRESA-N 1 2 392.455 3.042 50 30 biogenic GGEALO CC(C)=C1Oc2c(ccc(O)c2C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000041584751 570410234 /nfs/dbraw/zinc/41/02/34/570410234.db2.gz DTCXQLQILFRBER-CABCVRRESA-N 1 2 392.455 3.042 50 30 biogenic GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000104190490 570417091 /nfs/dbraw/zinc/41/70/91/570417091.db2.gz PWSGXGWDCFBMEB-GHNGSUTGSA-N 1 2 395.390 3.127 50 30 GGEALO C[C@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1cccc(C#N)c1)OCCCO3 ZINC000005422900 570589705 /nfs/dbraw/zinc/58/97/05/570589705.db2.gz GAIAQWRWVRAJJR-HNNXBMFYSA-N 1 2 377.444 3.277 50 30 GGEALO C[C@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1cccc(C#N)c1)OCCCO3 ZINC000005422900 570589707 /nfs/dbraw/zinc/58/97/07/570589707.db2.gz GAIAQWRWVRAJJR-HNNXBMFYSA-N 1 2 377.444 3.277 50 30 GGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)cc1 ZINC000104198425 570898043 /nfs/dbraw/zinc/89/80/43/570898043.db2.gz SMYVVBWEYPDMIY-LFVOPCPISA-N 1 2 391.427 3.297 50 30 GGEALO COc1ccc(/C=C2\Oc3cc(C)c(C[NH+]4CCOCC4)c(O)c3C2=O)cc1 ZINC000023127114 570912141 /nfs/dbraw/zinc/91/21/41/570912141.db2.gz OBMBBPZXDIEYBO-UNOMPAQXSA-N 1 2 381.428 3.158 50 30 GGEALO Cc1csc(NC(=O)C[NH+]2CCC(COCc3ccc(C#N)cc3)CC2)n1 ZINC000077191680 1409894286 /nfs/dbraw/zinc/89/42/86/1409894286.db2.gz ZEWADUYPHNIHHM-UHFFFAOYSA-N 1 2 384.505 3.191 50 30 GGEALO N#CC1(c2ccccc2)CC[NH+]([C@@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000018093445 210212964 /nfs/dbraw/zinc/21/29/64/210212964.db2.gz SBGYQVWRWHRDTG-LJQANCHMSA-N 1 2 377.419 3.015 50 30 GGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C)o1)O2 ZINC000002350878 209229456 /nfs/dbraw/zinc/22/94/56/209229456.db2.gz DPVMFSSQCHEBLZ-UNOMPAQXSA-N 1 2 387.432 3.005 50 30 GGEALO N#Cc1ccccc1C(=O)N1CCC[C@H](c2[nH+]ccn2Cc2cscn2)C1 ZINC000095376253 211230580 /nfs/dbraw/zinc/23/05/80/211230580.db2.gz SESWIDDLAYZSCG-INIZCTEOSA-N 1 2 377.473 3.279 50 30 GGEALO N#Cc1c(N)nc(-c2cc(C[NH+]3CCOCC3)cs2)cc1-c1ccc(O)cc1 ZINC000071745375 211053115 /nfs/dbraw/zinc/05/31/15/211053115.db2.gz HHEBCSMEOROGIX-UHFFFAOYSA-N 1 2 392.484 3.469 50 30 GGEALO CCc1[nH]c2ccc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)cc2[nH+]1 ZINC000097675262 136188526 /nfs/dbraw/zinc/18/85/26/136188526.db2.gz QGCXPURBXZJLDD-UHFFFAOYSA-N 1 2 389.463 3.182 50 30 GGEALO C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)C[N@H+](C)CC4)c1cccs1 ZINC000019950315 518457711 /nfs/dbraw/zinc/45/77/11/518457711.db2.gz BTDHDNHRLWSKQH-JJFYIABZSA-N 1 2 398.517 3.329 50 30 GGEALO C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)C[N@@H+](C)CC4)c1cccs1 ZINC000019950315 518457714 /nfs/dbraw/zinc/45/77/14/518457714.db2.gz BTDHDNHRLWSKQH-JJFYIABZSA-N 1 2 398.517 3.329 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@H+](Cc2ccccc2F)[C@H](CCO)C1 ZINC000077345010 519071362 /nfs/dbraw/zinc/07/13/62/519071362.db2.gz ZFWARBPBYQFCDQ-OAQYLSRUSA-N 1 2 384.495 3.459 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccccc2F)[C@H](CCO)C1 ZINC000077345010 519071365 /nfs/dbraw/zinc/07/13/65/519071365.db2.gz ZFWARBPBYQFCDQ-OAQYLSRUSA-N 1 2 384.495 3.459 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@@H]1c1cccs1 ZINC000102748841 521754890 /nfs/dbraw/zinc/75/48/90/521754890.db2.gz RCCQTYXDHIAYJU-GHNGSUTGSA-N 1 2 395.484 3.213 50 30 GGEALO COC(=O)c1ccc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)cc1 ZINC000037857376 521934237 /nfs/dbraw/zinc/93/42/37/521934237.db2.gz FHBUBKBWIZJUJX-XDHOZWIPSA-N 1 2 379.412 3.391 50 30 GGEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)cc1 ZINC000020624323 521937521 /nfs/dbraw/zinc/93/75/21/521937521.db2.gz FHBUBKBWIZJUJX-UNOMPAQXSA-N 1 2 379.412 3.391 50 30 GGEALO C[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100578156 523671763 /nfs/dbraw/zinc/67/17/63/523671763.db2.gz CSUBDTNLTNCFMQ-OAHLLOKOSA-N 1 2 375.400 3.237 50 30 GGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cccc(C)c1)O2 ZINC000033370498 523717840 /nfs/dbraw/zinc/71/78/40/523717840.db2.gz XIKSXCBBLSUCMM-KGENOOAVSA-N 1 2 397.471 3.412 50 30 GGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000102860606 526950631 /nfs/dbraw/zinc/95/06/31/526950631.db2.gz FVTATMMZMVRWCU-GHNGSUTGSA-N 1 2 395.390 3.127 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1)c1ccccc1 ZINC000102859853 526951068 /nfs/dbraw/zinc/95/10/68/526951068.db2.gz USXDVGXLSJKKBV-NHFXJNLRSA-N 1 2 387.439 3.395 50 30 GGEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000102859853 526951072 /nfs/dbraw/zinc/95/10/72/526951072.db2.gz USXDVGXLSJKKBV-NHFXJNLRSA-N 1 2 387.439 3.395 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@@H+](Cc2cccc(C)n2)[C@H](CCO)C1 ZINC000104316858 570256317 /nfs/dbraw/zinc/25/63/17/570256317.db2.gz NWCJYCVDTHHLCZ-JOCHJYFZSA-N 1 2 381.520 3.024 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@H+](Cc2cccc(C)n2)[C@H](CCO)C1 ZINC000104316858 570256319 /nfs/dbraw/zinc/25/63/19/570256319.db2.gz NWCJYCVDTHHLCZ-JOCHJYFZSA-N 1 2 381.520 3.024 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@@H+](Cc2cccc(C)n2)[C@@H](CCO)C1 ZINC000019743539 570282846 /nfs/dbraw/zinc/28/28/46/570282846.db2.gz NWCJYCVDTHHLCZ-QFIPXVFZSA-N 1 2 381.520 3.024 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@H+](Cc2cccc(C)n2)[C@@H](CCO)C1 ZINC000019743539 570282849 /nfs/dbraw/zinc/28/28/49/570282849.db2.gz NWCJYCVDTHHLCZ-QFIPXVFZSA-N 1 2 381.520 3.024 50 30 GGEALO C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCC[NH+]1CCOCC1 ZINC000020547919 570283355 /nfs/dbraw/zinc/28/33/55/570283355.db2.gz DJDCRVPBVPRTFF-UHFFFAOYSA-N 1 2 377.492 3.177 50 30 GGEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl ZINC000004690206 570393455 /nfs/dbraw/zinc/39/34/55/570393455.db2.gz JZAPRHTUKCZOOC-UHFFFAOYSA-N 1 2 377.784 3.108 50 30 GGEALO N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000035672503 570411804 /nfs/dbraw/zinc/41/18/04/570411804.db2.gz INBVYRFLETYEHW-LJQANCHMSA-N 1 2 375.432 3.094 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1 ZINC000104217552 570897601 /nfs/dbraw/zinc/89/76/01/570897601.db2.gz PBXVSAUVORPGEX-IBOXJLQUSA-N 1 2 383.429 3.050 50 30 GGEALO C=CCn1cc(C[N@H+]2CCn3nc(-c4nc5ccccc5n4C)cc3C2)c(C)n1 ZINC000065371942 571000201 /nfs/dbraw/zinc/00/02/01/571000201.db2.gz QJDZIEQNCSQLEL-UHFFFAOYSA-N 1 2 387.491 3.144 50 30 GGEALO C=CCn1cc(C[N@@H+]2CCn3nc(-c4nc5ccccc5n4C)cc3C2)c(C)n1 ZINC000065371942 571000205 /nfs/dbraw/zinc/00/02/05/571000205.db2.gz QJDZIEQNCSQLEL-UHFFFAOYSA-N 1 2 387.491 3.144 50 30 GGEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)c(OC)c1OC ZINC000020589770 1399349269 /nfs/dbraw/zinc/34/92/69/1399349269.db2.gz MVRATUUEXSAMRO-YVLHZVERSA-N 1 2 399.443 3.404 50 30 GGEALO COc1cc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)cc(OC)c1OC ZINC000020572853 1399349774 /nfs/dbraw/zinc/34/97/74/1399349774.db2.gz NEEVGWDWDTXATF-PXNMLYILSA-N 1 2 399.443 3.404 50 30 GGEALO C=CCNC(=O)c1c(N)n(-c2ccc([NH+](C)C)cc2)c2nc3ccccc3nc21 ZINC000002290269 212101522 /nfs/dbraw/zinc/10/15/22/212101522.db2.gz WTRGRXIRJQSIEP-UHFFFAOYSA-N 1 2 386.459 3.138 50 30 GGEALO Cn1c2ccccc2nc1C1=C(N)N(c2ccc([NH+]3CCCCC3)cc2)CC1=O ZINC000008844130 221059990 /nfs/dbraw/zinc/05/99/90/221059990.db2.gz ZDZBVVNCMXYKKC-UHFFFAOYSA-N 1 2 387.487 3.280 50 30 GGEALO N#Cc1cccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3cscn3)C2)c1 ZINC000095509096 222340408 /nfs/dbraw/zinc/34/04/08/222340408.db2.gz PHYXTXPPYFDANP-QGZVFWFLSA-N 1 2 377.473 3.279 50 30 GGEALO O=S(=O)(NCC#CC[N@@H+]1CCc2ccccc2C1)c1ccc2ccccc2c1 ZINC000077197669 222275056 /nfs/dbraw/zinc/27/50/56/222275056.db2.gz BCQJJFRZHZWNAY-UHFFFAOYSA-N 1 2 390.508 3.180 50 30 GGEALO O=S(=O)(NCC#CC[N@H+]1CCc2ccccc2C1)c1ccc2ccccc2c1 ZINC000077197669 222275060 /nfs/dbraw/zinc/27/50/60/222275060.db2.gz BCQJJFRZHZWNAY-UHFFFAOYSA-N 1 2 390.508 3.180 50 30 GGEALO C=C(C)C[N@@H+](CC)Cc1cnc(S(=O)(=O)CC)n1CCc1ccccc1 ZINC000055283486 518600408 /nfs/dbraw/zinc/60/04/08/518600408.db2.gz APYMZMOQVGFWQA-UHFFFAOYSA-N 1 2 375.538 3.317 50 30 GGEALO C=C(C)C[N@H+](CC)Cc1cnc(S(=O)(=O)CC)n1CCc1ccccc1 ZINC000055283486 518600415 /nfs/dbraw/zinc/60/04/15/518600415.db2.gz APYMZMOQVGFWQA-UHFFFAOYSA-N 1 2 375.538 3.317 50 30 GGEALO C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH+]c[nH]3)c(=O)oc2c1 ZINC000006624657 518616479 /nfs/dbraw/zinc/61/64/79/518616479.db2.gz IQBDDKFEUXJASK-UHFFFAOYSA-N 1 2 395.459 3.071 50 30 biogenic GGEALO C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c[nH+]3)c(=O)oc2c1 ZINC000006624657 518616487 /nfs/dbraw/zinc/61/64/87/518616487.db2.gz IQBDDKFEUXJASK-UHFFFAOYSA-N 1 2 395.459 3.071 50 30 biogenic GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(F)cc2)O3)CC1 ZINC000022575505 521686669 /nfs/dbraw/zinc/68/66/69/521686669.db2.gz LKSWUIWPOGILPO-MOSHPQCFSA-N 1 2 382.435 3.285 50 30 GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2F)O3)CC1 ZINC000022575522 521687631 /nfs/dbraw/zinc/68/76/31/521687631.db2.gz MGAKNTIQFOUIID-MOSHPQCFSA-N 1 2 382.435 3.285 50 30 GGEALO COc1ccc(/C=C2\Oc3c(cc(CN4CC[NH+](C)CC4)c(O)c3C)C2=O)cc1 ZINC000022854528 523419181 /nfs/dbraw/zinc/41/91/81/523419181.db2.gz SRLSJBMNFKOJHL-NDENLUEZSA-N 1 2 394.471 3.073 50 30 GGEALO COc1ccc(/C=C2\Oc3c(cc(C[NH+]4CCN(C)CC4)c(O)c3C)C2=O)cc1 ZINC000022854528 523419193 /nfs/dbraw/zinc/41/91/93/523419193.db2.gz SRLSJBMNFKOJHL-NDENLUEZSA-N 1 2 394.471 3.073 50 30 GGEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(C)C2=O)cc1 ZINC000013143849 523865736 /nfs/dbraw/zinc/86/57/36/523865736.db2.gz CLBLLAARXLHBNN-KRWDZBQOSA-N 1 2 383.473 3.154 50 30 GGEALO COc1ccccc1/C=C/C(=O)c1c2c(c(OC)c3c1CC[N@H+](C)C3)OCO2 ZINC000020112557 524314092 /nfs/dbraw/zinc/31/40/92/524314092.db2.gz MYPYEIOGLXPRQA-CMDGGOBGSA-N 1 2 381.428 3.317 50 30 biogenic GGEALO COc1ccccc1/C=C/C(=O)c1c2c(c(OC)c3c1CC[N@@H+](C)C3)OCO2 ZINC000020112557 524314102 /nfs/dbraw/zinc/31/41/02/524314102.db2.gz MYPYEIOGLXPRQA-CMDGGOBGSA-N 1 2 381.428 3.317 50 30 biogenic GGEALO Cc1cc(O)c(CN2CC[NH+](C)CC2)c2c1C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000037857518 525314459 /nfs/dbraw/zinc/31/44/59/525314459.db2.gz ZVFBULOEHJHCEL-XDHOZWIPSA-N 1 2 382.435 3.203 50 30 GGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000001100499 526823999 /nfs/dbraw/zinc/82/39/99/526823999.db2.gz VHLHBDABYCOESW-SFHVURJKSA-N 1 2 377.400 3.145 50 30 GGEALO Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccc(-n2cc[nH+]c2)nn1 ZINC000004135526 527547814 /nfs/dbraw/zinc/54/78/14/527547814.db2.gz CCPZJGZOBXUZAH-SRZZPIQSSA-N 1 2 378.827 3.256 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000095395310 527672632 /nfs/dbraw/zinc/67/26/32/527672632.db2.gz NVTUOFNBUKNDSK-GOSISDBHSA-N 1 2 395.390 3.284 50 30 GGEALO [NH2+]=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000005059828 564211392 /nfs/dbraw/zinc/21/13/92/564211392.db2.gz INFYPAPXZXYELX-UHFFFAOYSA-N 1 2 398.600 3.488 50 30 GGEALO Cc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[N@H+](C)CC5)cc1 ZINC000020566553 570267798 /nfs/dbraw/zinc/26/77/98/570267798.db2.gz YLMKRBUCSUPBFM-LSFURLLWSA-N 1 2 392.488 3.186 50 30 GGEALO Cc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[N@@H+](C)CC5)cc1 ZINC000020566553 570267802 /nfs/dbraw/zinc/26/78/02/570267802.db2.gz YLMKRBUCSUPBFM-LSFURLLWSA-N 1 2 392.488 3.186 50 30 GGEALO CCNC(=S)[NH+]=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000002223480 570279481 /nfs/dbraw/zinc/27/94/81/570279481.db2.gz HUMSDXFKBZMCSH-UHFFFAOYSA-N 1 2 395.536 3.069 50 30 GGEALO C#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3OCC)[C@@H](CCO)C2)cc1 ZINC000020541571 570283734 /nfs/dbraw/zinc/28/37/34/570283734.db2.gz VLXGIYMQARPXEQ-QHCPKHFHSA-N 1 2 378.516 3.135 50 30 GGEALO C#Cc1ccc(CN2CC[N@H+](Cc3ccccc3OCC)[C@@H](CCO)C2)cc1 ZINC000020541571 570283737 /nfs/dbraw/zinc/28/37/37/570283737.db2.gz VLXGIYMQARPXEQ-QHCPKHFHSA-N 1 2 378.516 3.135 50 30 GGEALO CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000022934511 570338387 /nfs/dbraw/zinc/33/83/87/570338387.db2.gz NIWMWCONGMGMDY-STZFKDTASA-N 1 2 378.472 3.318 50 30 GGEALO N#Cc1c2nc3ccccc3n2c(NCC[NH+]2CCOCC2)cc1C(F)(F)F ZINC000024081691 570345155 /nfs/dbraw/zinc/34/51/55/570345155.db2.gz OWTWTRSPIYQRIM-UHFFFAOYSA-N 1 2 389.381 3.122 50 30 GGEALO [NH2+]=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1COc2ccccc2O1 ZINC000004361901 570370669 /nfs/dbraw/zinc/37/06/69/570370669.db2.gz KWNHVMUIIGJQRF-AWEZNQCLSA-N 1 2 381.310 3.366 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000104191761 570417215 /nfs/dbraw/zinc/41/72/15/570417215.db2.gz XXIPXEZOCUMRRO-GHNGSUTGSA-N 1 2 393.468 3.457 50 30 GGEALO CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc2c1CC[N@H+](C)C2 ZINC000036013441 570510687 /nfs/dbraw/zinc/51/06/87/570510687.db2.gz HXWGXXGLHJADCQ-CQSZACIVSA-N 1 2 398.378 3.375 50 30 GGEALO CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc2c1CC[N@@H+](C)C2 ZINC000036013441 570510688 /nfs/dbraw/zinc/51/06/88/570510688.db2.gz HXWGXXGLHJADCQ-CQSZACIVSA-N 1 2 398.378 3.375 50 30 GGEALO CC1(C)Cc2c(C#N)c(NCC[NH+]3CCOCC3)nc(-c3ccccc3)c2CO1 ZINC000022861907 570558047 /nfs/dbraw/zinc/55/80/47/570558047.db2.gz AIWQLOBEPSVZLX-UHFFFAOYSA-N 1 2 392.503 3.216 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000005445188 570595332 /nfs/dbraw/zinc/59/53/32/570595332.db2.gz SIXQPXICPAANHW-SELCWUDQSA-N 1 2 384.863 3.323 50 30 GGEALO CN(C)c1ccc(C=[NH+]Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000004549373 570860253 /nfs/dbraw/zinc/86/02/53/570860253.db2.gz JPHYJNSVEVTAFC-CJLVFECKSA-N 1 2 379.512 3.189 50 30 GGEALO C[NH+]=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000015658762 570901053 /nfs/dbraw/zinc/90/10/53/570901053.db2.gz PAGGRQMSICOHIX-MRXNPFEDSA-N 1 2 387.436 3.107 50 30 GGEALO COc1ccccc1/C(C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C)=N\O ZINC000020111901 1399342851 /nfs/dbraw/zinc/34/28/51/1399342851.db2.gz VOGKNSFTQMDYRZ-GRVPHDJPSA-N 1 2 384.432 3.230 50 30 biogenic GGEALO COc1ccccc1/C(C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C)=N\O ZINC000020111901 1399342853 /nfs/dbraw/zinc/34/28/53/1399342853.db2.gz VOGKNSFTQMDYRZ-GRVPHDJPSA-N 1 2 384.432 3.230 50 30 biogenic GGEALO CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)c1O ZINC000004150649 204028499 /nfs/dbraw/zinc/02/84/99/204028499.db2.gz BPIVKRQCCFBAFS-AWQFTUOYSA-N 1 2 386.433 3.371 50 30 GGEALO CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)c1O ZINC000004150649 204028502 /nfs/dbraw/zinc/02/85/02/204028502.db2.gz BPIVKRQCCFBAFS-AWQFTUOYSA-N 1 2 386.433 3.371 50 30 GGEALO CN(C)c1ccc(/C=[NH+]/NC2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)cc1 ZINC000005529487 204137545 /nfs/dbraw/zinc/13/75/45/204137545.db2.gz MTNRFOBQHKYXHD-XAJBPTSZSA-N 1 2 395.444 3.255 50 30 GGEALO N#Cc1c(N)nc(-c2cc(C[NH+]3CCOCC3)cs2)cc1-c1cccnc1 ZINC000071730439 205286518 /nfs/dbraw/zinc/28/65/18/205286518.db2.gz HOPLOCSMNUHNEB-UHFFFAOYSA-N 1 2 377.473 3.158 50 30 GGEALO N#Cc1c(N)nc(-c2cc(C[NH+]3CCOCC3)cs2)cc1-c1ccncc1 ZINC000071681187 205287017 /nfs/dbraw/zinc/28/70/17/205287017.db2.gz KIZLJKZZTXPCNQ-UHFFFAOYSA-N 1 2 377.473 3.158 50 30 GGEALO COc1cc(NC(=[NH2+])N=NCCOc2c(C)cccc2C)cc(OC)c1OC ZINC000043761380 532963910 /nfs/dbraw/zinc/96/39/10/532963910.db2.gz PDAVSIXDBXTFAB-LSFURLLWSA-N 1 2 386.452 3.330 50 30 GGEALO Cc1noc([C@@H](C)[N@H+](C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1 ZINC000065434764 222129868 /nfs/dbraw/zinc/12/98/68/222129868.db2.gz RZICEXWLVIXFAF-CYBMUJFWSA-N 1 2 376.420 3.090 50 30 GGEALO Cc1noc([C@@H](C)[N@@H+](C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1 ZINC000065434764 222129870 /nfs/dbraw/zinc/12/98/70/222129870.db2.gz RZICEXWLVIXFAF-CYBMUJFWSA-N 1 2 376.420 3.090 50 30 GGEALO Cc1noc([C@H](C)[N@H+](C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1 ZINC000065434767 222130672 /nfs/dbraw/zinc/13/06/72/222130672.db2.gz RZICEXWLVIXFAF-ZDUSSCGKSA-N 1 2 376.420 3.090 50 30 GGEALO Cc1noc([C@H](C)[N@@H+](C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1 ZINC000065434767 222130677 /nfs/dbraw/zinc/13/06/77/222130677.db2.gz RZICEXWLVIXFAF-ZDUSSCGKSA-N 1 2 376.420 3.090 50 30 GGEALO C=C(C)COc1ccc(C[NH+]2CCN(c3nccnc3C#N)CC2)cc1OCC ZINC000055575954 518613889 /nfs/dbraw/zinc/61/38/89/518613889.db2.gz GEIQWAKCECMVKZ-UHFFFAOYSA-N 1 2 393.491 3.024 50 30 GGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000014950603 518690062 /nfs/dbraw/zinc/69/00/62/518690062.db2.gz WRUHWYOLNXAPSE-OAQYLSRUSA-N 1 2 395.547 3.199 50 30 GGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000014950603 518690074 /nfs/dbraw/zinc/69/00/74/518690074.db2.gz WRUHWYOLNXAPSE-OAQYLSRUSA-N 1 2 395.547 3.199 50 30 GGEALO COc1cc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(OC)c1O ZINC000019549389 521987605 /nfs/dbraw/zinc/98/76/05/521987605.db2.gz JTLDDIHGTHJCPV-LPYMAVHISA-N 1 2 389.883 3.215 50 30 GGEALO C[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000096509945 523670939 /nfs/dbraw/zinc/67/09/39/523670939.db2.gz IATKCDMBPOUTNC-OAHLLOKOSA-N 1 2 375.400 3.237 50 30 GGEALO C[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000006014726 523671500 /nfs/dbraw/zinc/67/15/00/523671500.db2.gz IATKCDMBPOUTNC-HNNXBMFYSA-N 1 2 375.400 3.237 50 30 GGEALO C[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018143898 523671865 /nfs/dbraw/zinc/67/18/65/523671865.db2.gz IMCDEVNHOSQKQR-MRXNPFEDSA-N 1 2 387.436 3.107 50 30 GGEALO Cc1cc(O)c(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000094993336 525320616 /nfs/dbraw/zinc/32/06/16/525320616.db2.gz JHOVDKNRNMUVIR-HXODVAPPSA-N 1 2 380.444 3.321 50 30 GGEALO Cc1cc(O)c(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000094993336 525320627 /nfs/dbraw/zinc/32/06/27/525320627.db2.gz JHOVDKNRNMUVIR-HXODVAPPSA-N 1 2 380.444 3.321 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1 ZINC000097967094 526834417 /nfs/dbraw/zinc/83/44/17/526834417.db2.gz KPQPCBUXDKULRJ-KRWDZBQOSA-N 1 2 394.456 3.008 50 30 GGEALO O=C(/C=C/c1cn(C[C@H](O)C[NH+]2CCOCC2)c2ccccc12)c1cccs1 ZINC000019901308 527646086 /nfs/dbraw/zinc/64/60/86/527646086.db2.gz KNSVPMPQEKEHRK-LKGOPFMKSA-N 1 2 396.512 3.292 50 30 GGEALO CC(C)(O)C#Cc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)s1 ZINC000020363467 570283242 /nfs/dbraw/zinc/28/32/42/570283242.db2.gz PWFXRYLLNSKHGR-RMKNXTFCSA-N 1 2 394.540 3.342 50 30 GGEALO C[NH+]=C(Nc1ccccc1OC)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004749016 570402503 /nfs/dbraw/zinc/40/25/03/570402503.db2.gz KCRYKOFNLWQNSA-MRXNPFEDSA-N 1 2 387.436 3.107 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000104191757 570417100 /nfs/dbraw/zinc/41/71/00/570417100.db2.gz XXIPXEZOCUMRRO-SELCWUDQSA-N 1 2 393.468 3.457 50 30 GGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)cc1 ZINC000104198421 570898110 /nfs/dbraw/zinc/89/81/10/570898110.db2.gz SMYVVBWEYPDMIY-WOOAAIBNSA-N 1 2 391.427 3.297 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1 ZINC000095481335 571073921 /nfs/dbraw/zinc/07/39/21/571073921.db2.gz PUXLQUTVHBDKCV-INIZCTEOSA-N 1 2 383.429 3.206 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1 ZINC000095481334 571074030 /nfs/dbraw/zinc/07/40/30/571074030.db2.gz PUXLQUTVHBDKCV-MRXNPFEDSA-N 1 2 383.429 3.206 50 30 GGEALO N#CC1(c2ccccc2)CC[NH+]([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 ZINC000001108710 206354114 /nfs/dbraw/zinc/35/41/14/206354114.db2.gz NJYOKCRSQLNBIM-LJQANCHMSA-N 1 2 377.419 3.015 50 30 GGEALO Cc1cc(C)c(C#N)c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000017440306 207089696 /nfs/dbraw/zinc/08/96/96/207089696.db2.gz SCZRWQIPLHDASR-UHFFFAOYSA-N 1 2 380.517 3.007 50 30 GGEALO N#Cc1c2c(c3nncn3c1NCc1ccco1)C[N@@H+](Cc1ccccc1)CC2 ZINC000020676307 207210155 /nfs/dbraw/zinc/21/01/55/207210155.db2.gz QBTUKQKTXYTWPD-UHFFFAOYSA-N 1 2 384.443 3.364 50 30 in-vitro GGEALO N#Cc1c2c(c3nncn3c1NCc1ccco1)C[N@H+](Cc1ccccc1)CC2 ZINC000020676307 207210160 /nfs/dbraw/zinc/21/01/60/207210160.db2.gz QBTUKQKTXYTWPD-UHFFFAOYSA-N 1 2 384.443 3.364 50 30 in-vitro GGEALO Cc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)[nH+]cn3)CC2)o1 ZINC000080345664 136173312 /nfs/dbraw/zinc/17/33/12/136173312.db2.gz BBBNPCQLIRXEGU-UHFFFAOYSA-N 1 2 375.436 3.023 50 30 GGEALO Cc1noc(C)c1C[N@@H+]1CCc2c(C(=O)N3CCC(C#N)CC3)csc2C1 ZINC000426424252 534362216 /nfs/dbraw/zinc/36/22/16/534362216.db2.gz LAIAROASSQYQSE-UHFFFAOYSA-N 1 2 384.505 3.287 50 30 GGEALO Cc1noc(C)c1C[N@H+]1CCc2c(C(=O)N3CCC(C#N)CC3)csc2C1 ZINC000426424252 534362224 /nfs/dbraw/zinc/36/22/24/534362224.db2.gz LAIAROASSQYQSE-UHFFFAOYSA-N 1 2 384.505 3.287 50 30 GGEALO C=CC[NH+]1CCN(C(=O)c2coc(COc3ccc4sc(C)nc4c3)n2)CC1 ZINC000067774098 518865387 /nfs/dbraw/zinc/86/53/87/518865387.db2.gz LFHMPXUAQZQZKF-UHFFFAOYSA-N 1 2 398.488 3.116 50 30 GGEALO CC(C)(O)C#Cc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000019921438 519330929 /nfs/dbraw/zinc/33/09/29/519330929.db2.gz OSIQZCAEJAENEG-RMKNXTFCSA-N 1 2 388.511 3.280 50 30 GGEALO CC(C)(O)C#Cc1cccc(C(=O)N2CCC(c3[nH+]ccn3CC3CC3)CC2)c1 ZINC000095497620 519332029 /nfs/dbraw/zinc/33/20/29/519332029.db2.gz ANURXKIXMFVGCI-UHFFFAOYSA-N 1 2 391.515 3.435 50 30 GGEALO CCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000022468188 520849832 /nfs/dbraw/zinc/84/98/32/520849832.db2.gz JWXZXFNDHZWVKA-STZFKDTASA-N 1 2 394.471 3.155 50 30 GGEALO CCOC(=O)c1c(NC(=O)CC#N)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000020102042 521406176 /nfs/dbraw/zinc/40/61/76/521406176.db2.gz GTJZMJNRMDXPOE-UHFFFAOYSA-N 1 2 383.473 3.335 50 30 GGEALO CCOC(=O)c1c(NC(=O)CC#N)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000020102042 521406186 /nfs/dbraw/zinc/40/61/86/521406186.db2.gz GTJZMJNRMDXPOE-UHFFFAOYSA-N 1 2 383.473 3.335 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000102744960 521754327 /nfs/dbraw/zinc/75/43/27/521754327.db2.gz IQSMNTKWVGQRTP-YDJIHCHBSA-N 1 2 389.455 3.151 50 30 GGEALO COc1cc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc(OC)c1O ZINC000019791011 521987519 /nfs/dbraw/zinc/98/75/19/521987519.db2.gz NVJVYZNRUDFPMU-LPYMAVHISA-N 1 2 389.883 3.215 50 30 GGEALO COc1ccc(/C=C2\Oc3cc(C)c(CN4CC[NH+](C)CC4)c(O)c3C2=O)cc1 ZINC000022854525 523420954 /nfs/dbraw/zinc/42/09/54/523420954.db2.gz XJXXVHKHAONLQS-MOSHPQCFSA-N 1 2 394.471 3.073 50 30 GGEALO COc1ccc(/C=C2\Oc3cc(C)c(C[NH+]4CCN(C)CC4)c(O)c3C2=O)cc1 ZINC000022854525 523420966 /nfs/dbraw/zinc/42/09/66/523420966.db2.gz XJXXVHKHAONLQS-MOSHPQCFSA-N 1 2 394.471 3.073 50 30 GGEALO Cc1cc(O)c(C[NH+]2C[C@@H](C)O[C@H](C)C2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000094993337 525319165 /nfs/dbraw/zinc/31/91/65/525319165.db2.gz JHOVDKNRNMUVIR-SKKKSHNUSA-N 1 2 380.444 3.321 50 30 GGEALO Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001470344 525984167 /nfs/dbraw/zinc/98/41/67/525984167.db2.gz HMYFLMAKQJRKMF-IBGZPJMESA-N 1 2 391.427 3.453 50 30 GGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000004312736 526824679 /nfs/dbraw/zinc/82/46/79/526824679.db2.gz TUNRVTPCNDFOQX-GOSISDBHSA-N 1 2 395.390 3.284 50 30 GGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000004312735 526824908 /nfs/dbraw/zinc/82/49/08/526824908.db2.gz TUNRVTPCNDFOQX-SFHVURJKSA-N 1 2 395.390 3.284 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1 ZINC000001470336 526834209 /nfs/dbraw/zinc/83/42/09/526834209.db2.gz XYQUGEOINBYPPE-KRWDZBQOSA-N 1 2 394.456 3.008 50 30 GGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000102860607 526951198 /nfs/dbraw/zinc/95/11/98/526951198.db2.gz FVTATMMZMVRWCU-SELCWUDQSA-N 1 2 395.390 3.127 50 30 GGEALO O=C(/C=C/c1cn(C[C@@H](O)C[NH+]2CCOCC2)c2ccccc12)c1cccs1 ZINC000019901306 527646275 /nfs/dbraw/zinc/64/62/75/527646275.db2.gz KNSVPMPQEKEHRK-DVBCCOPCSA-N 1 2 396.512 3.292 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000095395311 527672621 /nfs/dbraw/zinc/67/26/21/527672621.db2.gz NVTUOFNBUKNDSK-SFHVURJKSA-N 1 2 395.390 3.284 50 30 GGEALO C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C[N@H+](C)CC4)c1ccccc1 ZINC000020565858 570268032 /nfs/dbraw/zinc/26/80/32/570268032.db2.gz CWIXPHAVYXXJEM-ZMOGYAJESA-N 1 2 392.488 3.268 50 30 GGEALO C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C[N@@H+](C)CC4)c1ccccc1 ZINC000020565858 570268033 /nfs/dbraw/zinc/26/80/33/570268033.db2.gz CWIXPHAVYXXJEM-ZMOGYAJESA-N 1 2 392.488 3.268 50 30 GGEALO COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)c1 ZINC000020573542 570268830 /nfs/dbraw/zinc/26/88/30/570268830.db2.gz PKNRLZAVRGSPNB-MOSHPQCFSA-N 1 2 394.471 3.073 50 30 GGEALO OCC#Cc1csc(C[N@@H+]2CCc3[nH]nc(CCc4ccccc4)c3C2)c1 ZINC000023367607 570300048 /nfs/dbraw/zinc/30/00/48/570300048.db2.gz VMRKLKUSXOYFKM-UHFFFAOYSA-N 1 2 377.513 3.159 50 30 GGEALO OCC#Cc1csc(C[N@H+]2CCc3[nH]nc(CCc4ccccc4)c3C2)c1 ZINC000023367607 570300053 /nfs/dbraw/zinc/30/00/53/570300053.db2.gz VMRKLKUSXOYFKM-UHFFFAOYSA-N 1 2 377.513 3.159 50 30 GGEALO OCC#Cc1csc(C[N@@H+]2CCc3n[nH]c(CCc4ccccc4)c3C2)c1 ZINC000023367607 570300054 /nfs/dbraw/zinc/30/00/54/570300054.db2.gz VMRKLKUSXOYFKM-UHFFFAOYSA-N 1 2 377.513 3.159 50 30 GGEALO OCC#Cc1csc(C[N@H+]2CCc3n[nH]c(CCc4ccccc4)c3C2)c1 ZINC000023367607 570300057 /nfs/dbraw/zinc/30/00/57/570300057.db2.gz VMRKLKUSXOYFKM-UHFFFAOYSA-N 1 2 377.513 3.159 50 30 GGEALO [NH2+]=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1 ZINC000004361899 570370740 /nfs/dbraw/zinc/37/07/40/570370740.db2.gz KWNHVMUIIGJQRF-CQSZACIVSA-N 1 2 381.310 3.366 50 30 GGEALO C[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004749010 570402372 /nfs/dbraw/zinc/40/23/72/570402372.db2.gz CSUBDTNLTNCFMQ-HNNXBMFYSA-N 1 2 375.400 3.237 50 30 GGEALO N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000035672507 570411706 /nfs/dbraw/zinc/41/17/06/570411706.db2.gz INBVYRFLETYEHW-IBGZPJMESA-N 1 2 375.432 3.094 50 30 GGEALO CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc2c1CC[N@H+](C)C2 ZINC000036013439 570510665 /nfs/dbraw/zinc/51/06/65/570510665.db2.gz HXWGXXGLHJADCQ-AWEZNQCLSA-N 1 2 398.378 3.375 50 30 GGEALO CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc2c1CC[N@@H+](C)C2 ZINC000036013439 570510667 /nfs/dbraw/zinc/51/06/67/570510667.db2.gz HXWGXXGLHJADCQ-AWEZNQCLSA-N 1 2 398.378 3.375 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000005445216 570595381 /nfs/dbraw/zinc/59/53/81/570595381.db2.gz SIXQPXICPAANHW-GHNGSUTGSA-N 1 2 384.863 3.323 50 30 GGEALO C[N@@H+]1CCc2c(C#N)c(N3CCC(Cc4ccccc4)CC3)n3cnnc3c2C1 ZINC000013687104 570668174 /nfs/dbraw/zinc/66/81/74/570668174.db2.gz HLQVPKOATGDDDP-UHFFFAOYSA-N 1 2 386.503 3.048 50 30 GGEALO C[N@H+]1CCc2c(C#N)c(N3CCC(Cc4ccccc4)CC3)n3cnnc3c2C1 ZINC000013687104 570668178 /nfs/dbraw/zinc/66/81/78/570668178.db2.gz HLQVPKOATGDDDP-UHFFFAOYSA-N 1 2 386.503 3.048 50 30 GGEALO [NH2+]=C(Cn1c2ccccc2nc1C(F)(F)F)NOC(=O)c1ccccc1F ZINC000013640630 570765645 /nfs/dbraw/zinc/76/56/45/570765645.db2.gz YOORJELCBHEUGK-UHFFFAOYSA-N 1 2 380.301 3.323 50 30 GGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1C)O2 ZINC000002219734 209351385 /nfs/dbraw/zinc/35/13/85/209351385.db2.gz QDUSVKGCABWJAQ-STZFKDTASA-N 1 2 397.471 3.412 50 30 GGEALO N#Cc1c2c(c3nncn3c1NCc1ccncc1)C[N@@H+](Cc1ccccc1)CC2 ZINC000020677347 210355048 /nfs/dbraw/zinc/35/50/48/210355048.db2.gz FBZWPMVCYWFZFN-UHFFFAOYSA-N 1 2 395.470 3.166 50 30 GGEALO N#Cc1c2c(c3nncn3c1NCc1ccncc1)C[N@H+](Cc1ccccc1)CC2 ZINC000020677347 210355052 /nfs/dbraw/zinc/35/50/52/210355052.db2.gz FBZWPMVCYWFZFN-UHFFFAOYSA-N 1 2 395.470 3.166 50 30 GGEALO CC1(C)Cc2c(C#N)c(OCC[NH+]3CCOCC3)nc(-c3ccccc3)c2CO1 ZINC000020677723 210354662 /nfs/dbraw/zinc/35/46/62/210354662.db2.gz YZSJICMBQMHBJT-UHFFFAOYSA-N 1 2 393.487 3.183 50 30 GGEALO CSc1nc(NCC[NH+]2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820602 210299698 /nfs/dbraw/zinc/29/96/98/210299698.db2.gz FKLQHGGRAZPPQP-UHFFFAOYSA-N 1 2 389.912 3.135 50 30 GGEALO N#CC1(c2ccccc2)CC[NH+]([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000019877421 210304772 /nfs/dbraw/zinc/30/47/72/210304772.db2.gz DEFPWTQCXHZEPD-LJQANCHMSA-N 1 2 377.419 3.015 50 30 GGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000014950599 518690279 /nfs/dbraw/zinc/69/02/79/518690279.db2.gz WRUHWYOLNXAPSE-NRFANRHFSA-N 1 2 395.547 3.199 50 30 GGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000014950599 518690288 /nfs/dbraw/zinc/69/02/88/518690288.db2.gz WRUHWYOLNXAPSE-NRFANRHFSA-N 1 2 395.547 3.199 50 30 GGEALO C=CC[N@H+](CCn1c2ccccc2oc1=O)Cc1nc(-c2ccccc2)no1 ZINC000055165991 518774754 /nfs/dbraw/zinc/77/47/54/518774754.db2.gz IPFQOHQHFGVTTR-UHFFFAOYSA-N 1 2 376.416 3.333 50 30 GGEALO C=CC[N@@H+](CCn1c2ccccc2oc1=O)Cc1nc(-c2ccccc2)no1 ZINC000055165991 518774762 /nfs/dbraw/zinc/77/47/62/518774762.db2.gz IPFQOHQHFGVTTR-UHFFFAOYSA-N 1 2 376.416 3.333 50 30 GGEALO CC(C)(O)C#Cc1ccc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2cccnc2)s1 ZINC000067804516 519331921 /nfs/dbraw/zinc/33/19/21/519331921.db2.gz YQNCFIDNDJNHFC-FQEVSTJZSA-N 1 2 378.501 3.136 50 30 GGEALO CC(C)(O)C#Cc1ccc(CN2CCc3[nH+]c[nH]c3[C@H]2c2cccnc2)s1 ZINC000067804517 519333098 /nfs/dbraw/zinc/33/30/98/519333098.db2.gz YQNCFIDNDJNHFC-HXUWFJFHSA-N 1 2 378.501 3.136 50 30 GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc(C)c2)O3)CC1 ZINC000020518823 521687725 /nfs/dbraw/zinc/68/77/25/521687725.db2.gz MXAWJJVJDOFBJW-STZFKDTASA-N 1 2 378.472 3.454 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000102622934 521755127 /nfs/dbraw/zinc/75/51/27/521755127.db2.gz CXWWLUXKAYVNGC-GHNGSUTGSA-N 1 2 384.863 3.323 50 30 GGEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2)O3)CC1 ZINC000022575475 523909977 /nfs/dbraw/zinc/90/99/77/523909977.db2.gz UHEQQBPYLSJKDT-UNOMPAQXSA-N 1 2 384.863 3.409 50 30 GGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000001100500 526824959 /nfs/dbraw/zinc/82/49/59/526824959.db2.gz VHLHBDABYCOESW-GOSISDBHSA-N 1 2 377.400 3.145 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1 ZINC000001470337 526833383 /nfs/dbraw/zinc/83/33/83/526833383.db2.gz XYQUGEOINBYPPE-QGZVFWFLSA-N 1 2 394.456 3.008 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@H+](Cc2ccccc2F)[C@@H](CCO)C1 ZINC000107100560 570232464 /nfs/dbraw/zinc/23/24/64/570232464.db2.gz ZFWARBPBYQFCDQ-NRFANRHFSA-N 1 2 384.495 3.459 50 30 GGEALO C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccccc2F)[C@@H](CCO)C1 ZINC000107100560 570232467 /nfs/dbraw/zinc/23/24/67/570232467.db2.gz ZFWARBPBYQFCDQ-NRFANRHFSA-N 1 2 384.495 3.459 50 30 GGEALO COc1ccc(/C=C/c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc1OC ZINC000008493398 1398834885 /nfs/dbraw/zinc/83/48/85/1398834885.db2.gz LJKBDOVFMKYQHP-FNORWQNLSA-N 1 2 379.420 3.433 50 30 GGEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2c[nH]c4ccccc24)O3)CC1 ZINC000022863596 212154085 /nfs/dbraw/zinc/15/40/85/212154085.db2.gz XKYCCMQBKCBXCH-MTJSOVHGSA-N 1 2 389.455 3.237 50 30 GGEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)cc(OC)c1OC ZINC000013653712 212149865 /nfs/dbraw/zinc/14/98/65/212149865.db2.gz QVFWBQWKYSUZAJ-PXNMLYILSA-N 1 2 385.416 3.096 50 30 biogenic GGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C)cc1)O2 ZINC000002358829 212144285 /nfs/dbraw/zinc/14/42/85/212144285.db2.gz UEQBSRWNDVENPF-STZFKDTASA-N 1 2 397.471 3.412 50 30 GGEALO CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)[nH+]cn3)CC2)o1 ZINC000080345670 136173306 /nfs/dbraw/zinc/17/33/06/136173306.db2.gz GIFYXEOCSAZZGJ-UHFFFAOYSA-N 1 2 389.463 3.277 50 30 GGEALO CC(=[NH+]CCCn1cc[nH+]c1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100593853 518456886 /nfs/dbraw/zinc/45/68/86/518456886.db2.gz JIOVSFSCBTULNK-FYJGNVAPSA-N 1 2 380.477 3.180 50 30 GGEALO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1 ZINC000019808062 519120385 /nfs/dbraw/zinc/12/03/85/519120385.db2.gz PKUJFXATZUAPGM-UHFFFAOYSA-N 1 2 375.476 3.140 50 30 GGEALO CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000013957747 519376936 /nfs/dbraw/zinc/37/69/36/519376936.db2.gz AAPQRAUDKOFJRR-UHFFFAOYSA-N 1 2 377.784 3.269 50 30 GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2OC)O3)CC1 ZINC000022575527 521687477 /nfs/dbraw/zinc/68/74/77/521687477.db2.gz GZXUZCUZQNHRST-STZFKDTASA-N 1 2 394.471 3.155 50 30 GGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc(OC)c2)O3)CC1 ZINC000022575549 521688133 /nfs/dbraw/zinc/68/81/33/521688133.db2.gz RUSPUDSULMOQRS-STZFKDTASA-N 1 2 394.471 3.155 50 30 GGEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@H]1c1cccs1 ZINC000102748838 521756010 /nfs/dbraw/zinc/75/60/10/521756010.db2.gz RCCQTYXDHIAYJU-SELCWUDQSA-N 1 2 395.484 3.213 50 30 GGEALO CCc1nnc(NC(=O)CN2CC[NH+](Cc3cccc(Cl)c3)CC2)s1 ZINC000020213844 522720934 /nfs/dbraw/zinc/72/09/34/522720934.db2.gz RKKLNEKPOGDSRA-UHFFFAOYSA-N 1 2 379.917 3.160 50 30 GGEALO C[NH+]=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000096544389 523671340 /nfs/dbraw/zinc/67/13/40/523671340.db2.gz PAGGRQMSICOHIX-INIZCTEOSA-N 1 2 387.436 3.107 50 30 GGEALO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001470345 525790394 /nfs/dbraw/zinc/79/03/94/525790394.db2.gz HMYFLMAKQJRKMF-LJQANCHMSA-N 1 2 391.427 3.453 50 30 GGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)cc1 ZINC000095170309 526022691 /nfs/dbraw/zinc/02/26/91/526022691.db2.gz RJTSCLVFUNJHSD-LJQANCHMSA-N 1 2 391.427 3.453 50 30 GGEALO Cc1cc(-c2onc(C)c2C(=O)ONC(=[NH2+])c2cccc(C(F)(F)F)c2)no1 ZINC000004394518 526067493 /nfs/dbraw/zinc/06/74/93/526067493.db2.gz QOIFQWIVFMQCTA-UHFFFAOYSA-N 1 2 394.309 3.443 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccs1)c1ccccc1 ZINC000102877469 526951295 /nfs/dbraw/zinc/95/12/95/526951295.db2.gz CPEHGWGALIZBBU-GHNGSUTGSA-N 1 2 393.468 3.457 50 30 GGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1)c1ccccc1 ZINC000018169727 527671864 /nfs/dbraw/zinc/67/18/64/527671864.db2.gz VNDIWNOQSSYQPR-GOSISDBHSA-N 1 2 377.400 3.145 50 30 GGEALO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])c2ccncc2)c(Br)c1 ZINC000004178337 528119168 /nfs/dbraw/zinc/11/91/68/528119168.db2.gz ZOHBCHSCMQZWJL-UHFFFAOYSA-N 1 2 392.253 3.210 50 30 GGEALO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])c2cccnc2)c(Br)c1 ZINC000004178336 564201157 /nfs/dbraw/zinc/20/11/57/564201157.db2.gz CWQRSVBBKSVQPT-UHFFFAOYSA-N 1 2 392.253 3.210 50 30 GGEALO N#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 ZINC000020325426 570252281 /nfs/dbraw/zinc/25/22/81/570252281.db2.gz NJYOKCRSQLNBIM-IBGZPJMESA-N 1 2 377.419 3.015 50 30 GGEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/C=C/c2ccccc2)O3)CC1 ZINC000022939871 570338854 /nfs/dbraw/zinc/33/88/54/570338854.db2.gz FHTAMOBCEPMTNP-IITPSFRQSA-N 1 2 376.456 3.312 50 30 GGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1 ZINC000104217557 570897583 /nfs/dbraw/zinc/89/75/83/570897583.db2.gz PBXVSAUVORPGEX-UYTDBDHRSA-N 1 2 383.429 3.050 50 30 GGEALO N#Cc1ccc(C[NH+]2CCN([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000023247720 570992557 /nfs/dbraw/zinc/99/25/57/570992557.db2.gz CCLPYVDVEVSSEY-HSZRJFAPSA-N 1 2 388.515 3.040 50 30 GGEALO N#Cc1ccc(CN2CC[NH+]([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000023247720 570992564 /nfs/dbraw/zinc/99/25/64/570992564.db2.gz CCLPYVDVEVSSEY-HSZRJFAPSA-N 1 2 388.515 3.040 50 30 GGEALO Cc1c(/[NH+]=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000004004562 1398377074 /nfs/dbraw/zinc/37/70/74/1398377074.db2.gz MZZNBUZOLRHTGQ-FYJGNVAPSA-N 1 2 379.420 3.209 50 30 GGEALO N#Cc1nc(Cc2cccc3ccccc32)oc1NCCC[NH+]1CCOCC1 ZINC000020392540 1399346028 /nfs/dbraw/zinc/34/60/28/1399346028.db2.gz WMHQXDTZWIMGSL-UHFFFAOYSA-N 1 2 376.460 3.424 50 30 GGEALO C[N@@H+]1CCc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2C1 ZINC000020648736 1399351606 /nfs/dbraw/zinc/35/16/06/1399351606.db2.gz PVIWHHQOWUIETQ-UHFFFAOYSA-N 1 2 380.517 3.070 50 30 GGEALO C[N@H+]1CCc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2C1 ZINC000020648736 1399351612 /nfs/dbraw/zinc/35/16/12/1399351612.db2.gz PVIWHHQOWUIETQ-UHFFFAOYSA-N 1 2 380.517 3.070 50 30 GGEALO Cc1ccc(C)c2c(=O)cc(C[NH+]3CCN(Cc4cccc(C#N)c4)CC3)[nH]c12 ZINC000091725197 1410079115 /nfs/dbraw/zinc/07/91/15/1410079115.db2.gz ABFQCVXDLWRYPC-UHFFFAOYSA-N 1 2 386.499 3.334 50 30 GGEALO