smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000015972444 524803484 /nfs/dbraw/zinc/80/34/84/524803484.db2.gz SMOKTNLPARAYGW-PQNFPLSNSA-N 1 1 455.942 5.235 1 30 JKEFMO COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]3CCC[N@H+]3[C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000015972444 524803492 /nfs/dbraw/zinc/80/34/92/524803492.db2.gz SMOKTNLPARAYGW-PQNFPLSNSA-N 1 1 455.942 5.235 1 30 JKEFMO C=C[C@H]1CN2CCc3c4ccc(O)cc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000006040346 562936525 /nfs/dbraw/zinc/93/65/25/562936525.db2.gz DGQWMSVZRIPJMR-HVYZTVOGSA-N 1 1 466.629 5.695 1 30 JKEFMO C=CCO[C@]12Cc3c4ccccc4n(CC=C)c3[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC=C)CC[C@]532 ZINC000013492432 562969756 /nfs/dbraw/zinc/96/97/56/562969756.db2.gz DYCDSWMCIYIVMM-CBZTZNMZSA-N 1 1 480.608 5.218 1 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)CCN=C2c1ccc(Br)cc1 ZINC000013524797 562971347 /nfs/dbraw/zinc/97/13/47/562971347.db2.gz IZEIWSYVXBMQGE-UHFFFAOYSA-N 1 1 455.440 5.900 1 30 JKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556937 562973862 /nfs/dbraw/zinc/97/38/62/562973862.db2.gz XOFQHOINIBRGLT-HKBQPEDESA-N 1 1 468.641 6.646 1 30 JKEFMO C=CCn1c(C)c(C(C)=O)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1=S ZINC000013572519 562975561 /nfs/dbraw/zinc/97/55/61/562975561.db2.gz PKMOLSYBSXYRCO-UHFFFAOYSA-N 1 1 458.631 5.221 3 30 JKEFMO N#Cc1cccc(-c2ccc(N(CC[N@@H+]3CC[C@@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000013648110 562980870 /nfs/dbraw/zinc/98/08/70/562980870.db2.gz FRBQAYOFCSWUEW-RUZDIDTESA-N 1 1 495.410 5.637 1 30 JKEFMO COc1ccc(CC[N@@H+](C)CC#CCC[C@@](O)(c2ccccc2)C2SCCCS2)cc1OC ZINC000013821811 562997721 /nfs/dbraw/zinc/99/77/21/562997721.db2.gz LBMXYOVJGOCDTD-HHHXNRCGSA-N 1 1 485.715 5.046 1 30 JKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3ccc(=O)oc3c2)c1 ZINC000014947440 563006898 /nfs/dbraw/zinc/00/68/98/563006898.db2.gz FTRXEEOTFGUKHN-UHFFFAOYSA-N 1 1 480.605 5.753 1 30 JKEFMO CCc1[nH]c(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c(C)[nH+]1 ZINC000014977462 563010671 /nfs/dbraw/zinc/01/06/71/563010671.db2.gz GKQNKXRDYAWUPH-UHFFFAOYSA-N 1 1 469.351 6.502 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(OC)cc3)c2)C[C@H]1C ZINC000022444805 563016848 /nfs/dbraw/zinc/01/68/48/563016848.db2.gz UCOUBEKFLMCGHT-DUELTEGESA-N 1 1 499.655 5.347 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCc4ccccc43)c2)C[C@H]1C ZINC000022928121 563018187 /nfs/dbraw/zinc/01/81/87/563018187.db2.gz UEFMACCUGPTCBK-ULPIOCOXSA-N 1 1 495.667 5.655 1 30 JKEFMO C[NH+]1CCN(Cc2cc(-c3ccc4c(c3)ncc(C#N)c4Nc3ccc(Cl)cc3Cl)co2)CC1 ZINC000023358258 563020138 /nfs/dbraw/zinc/02/01/38/563020138.db2.gz YMADISCUXMSNIF-UHFFFAOYSA-N 1 1 492.410 6.164 1 30 JKEFMO CCN(CC)[C@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@@H](C)[NH+](CC)CC)sc3cc2s1 ZINC000027109665 563040620 /nfs/dbraw/zinc/04/06/20/563040620.db2.gz UJEIWWDEUKJVOH-ZIAGYGMSSA-N 1 1 476.672 5.543 1 30 JKEFMO CCN(CC)[C@@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@H](C)[NH+](CC)CC)sc3cc2s1 ZINC000027109667 563040662 /nfs/dbraw/zinc/04/06/62/563040662.db2.gz UJEIWWDEUKJVOH-KBPBESRZSA-N 1 1 476.672 5.543 1 30 JKEFMO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(Cl)c(Cl)c2)c1 ZINC000027729005 563050529 /nfs/dbraw/zinc/05/05/29/563050529.db2.gz NZKUWWPTVYTFEI-HXUWFJFHSA-N 1 1 452.425 6.507 1 30 JKEFMO COc1ccc(C#Cc2ccc(C(C)C)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027730468 563050645 /nfs/dbraw/zinc/05/06/45/563050645.db2.gz HYPCIONOMZNRCV-DEOSSOPVSA-N 1 1 485.668 6.341 1 30 JKEFMO COc1ccc(C(=O)/C=C/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2N2CC[NH+](C)CC2)c(F)c1 ZINC000028476465 563066011 /nfs/dbraw/zinc/06/60/11/563066011.db2.gz XPFCAOYVNCVJNM-WUXMJOGZSA-N 1 1 498.520 6.168 1 30 JKEFMO C#CC[N@@H+]1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1 ZINC000028604020 563071481 /nfs/dbraw/zinc/07/14/81/563071481.db2.gz MOOPIJCZPWGNKW-FIPFOOKPSA-N 1 1 491.607 5.089 1 30 JKEFMO CC[N@@H+](CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649896 563073639 /nfs/dbraw/zinc/07/36/39/563073639.db2.gz SYCUQEJOHPJJCG-VBANMALSSA-N 1 1 499.030 5.009 1 30 JKEFMO C[NH+]1CCN(Cc2ccc(-c3cc4c(ncc(C#N)c4Nc4ccc5[nH]ccc5c4)s3)cc2)CC1 ZINC000029046570 563092512 /nfs/dbraw/zinc/09/25/12/563092512.db2.gz OPMCPILSGDNUOY-UHFFFAOYSA-N 1 1 478.625 5.807 1 30 JKEFMO C[N@@H+](CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000034608018 563114076 /nfs/dbraw/zinc/11/40/76/563114076.db2.gz DJQSNUJALDBVKV-OZXSUGGESA-N 1 1 484.518 5.459 1 30 JKEFMO C=CC[N@@H+]1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1 ZINC000036093278 563122168 /nfs/dbraw/zinc/12/21/68/563122168.db2.gz AZOHUEDNMOIDOC-NVQXNPDNSA-N 1 1 451.586 5.439 1 30 JKEFMO CCCCCCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000036215673 563124244 /nfs/dbraw/zinc/12/42/44/563124244.db2.gz GOLXYWIDKOWDCQ-FQYQUSJJSA-N 1 1 458.602 5.133 1 30 JKEFMO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](Cc2ccccc2)[NH2+]1 ZINC000038153095 563132451 /nfs/dbraw/zinc/13/24/51/563132451.db2.gz GEHRNPKCSSZKBJ-VSGBNLITSA-N 1 1 474.799 7.638 1 30 JKEFMO Cc1cc2c(cccc2/C=C/C(=O)NC2CCC(CC[N@H+]3CCc4ccc(C#N)cc4CC3)CC2)[nH]1 ZINC000038227594 563133421 /nfs/dbraw/zinc/13/34/21/563133421.db2.gz VKWQZXZVRSDXPB-FMIVXFBMSA-N 1 1 480.656 5.527 1 30 JKEFMO COc1ccc(CC[N@H+](C)C#CCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC ZINC000040406003 563140079 /nfs/dbraw/zinc/14/00/79/563140079.db2.gz LQVLOMINACNVQF-UHFFFAOYSA-N 1 1 465.018 6.095 1 30 JKEFMO COc1ccc(CC[N@@H+](C)C#CCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC ZINC000040406003 563140080 /nfs/dbraw/zinc/14/00/80/563140080.db2.gz LQVLOMINACNVQF-UHFFFAOYSA-N 1 1 465.018 6.095 1 30 JKEFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000040940287 563158961 /nfs/dbraw/zinc/15/89/61/563158961.db2.gz YDCWHOYYMICCQD-XIFFEERXSA-N 1 1 490.691 7.106 1 30 in-vitro JKEFMO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@H](Cc2ccccc2)[NH2+]1 ZINC000042803761 563162713 /nfs/dbraw/zinc/16/27/13/563162713.db2.gz NKWIHDIRZHWHCA-PUHDMUMDSA-N 1 1 472.783 7.414 1 30 JKEFMO C=C(C)[C@H]1CC=C(C[N@H+]2CCC[C@H](n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1 ZINC000045167795 563173303 /nfs/dbraw/zinc/17/33/03/563173303.db2.gz IEWPUJISSJCJAG-OZXSUGGESA-N 1 1 457.618 6.816 1 30 JKEFMO Cc1cccc2c(/C=C/C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)c[nH]c21 ZINC000045187966 563174589 /nfs/dbraw/zinc/17/45/89/563174589.db2.gz PDAUVMUUXSNJRX-FMIVXFBMSA-N 1 1 480.656 5.527 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3cnc4ccccc4c3)CC1)CC2 ZINC000045193122 563176503 /nfs/dbraw/zinc/17/65/03/563176503.db2.gz QTBBOJSEKJMLOM-XYOKQWHBSA-N 1 1 478.640 5.286 1 30 JKEFMO CC(C)(C)c1ccc(NC(=O)c2ccc(C[N@H+]3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1 ZINC000045193377 563176681 /nfs/dbraw/zinc/17/66/81/563176681.db2.gz YQGJAQMHNJJIRI-UHFFFAOYSA-N 1 1 480.656 5.816 1 30 JKEFMO CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCC[N@H+](Cc4cccc(C#N)c4)CC3)cc2)cc1 ZINC000045193377 563176682 /nfs/dbraw/zinc/17/66/82/563176682.db2.gz YQGJAQMHNJJIRI-UHFFFAOYSA-N 1 1 480.656 5.816 1 30 JKEFMO CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCC[N@@H+](Cc4cccc(C#N)c4)CC3)cc2)cc1 ZINC000045193377 563176683 /nfs/dbraw/zinc/17/66/83/563176683.db2.gz YQGJAQMHNJJIRI-UHFFFAOYSA-N 1 1 480.656 5.816 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3cccc4cc[nH]c43)CC1)CC2 ZINC000045194187 563177085 /nfs/dbraw/zinc/17/70/85/563177085.db2.gz LTPBITVIFZLZCY-DHZHZOJOSA-N 1 1 466.629 5.219 1 30 JKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)C1 ZINC000045194815 563177261 /nfs/dbraw/zinc/17/72/61/563177261.db2.gz FPNOQYOZYZKIEU-HSZRJFAPSA-N 1 1 480.612 5.939 1 30 JKEFMO N#Cc1ccc(CN2CCC[N@H+](Cc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)CC2)cc1 ZINC000045210310 563179333 /nfs/dbraw/zinc/17/93/33/563179333.db2.gz WTIMVXZVUOXEIB-UHFFFAOYSA-N 1 1 493.438 5.825 1 30 JKEFMO N#Cc1ccc(C[N@H+]2CCCN(Cc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)CC2)cc1 ZINC000045210310 563179334 /nfs/dbraw/zinc/17/93/34/563179334.db2.gz WTIMVXZVUOXEIB-UHFFFAOYSA-N 1 1 493.438 5.825 1 30 JKEFMO N#Cc1ccc(C[N@@H+]2CCCN(Cc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)CC2)cc1 ZINC000045210310 563179335 /nfs/dbraw/zinc/17/93/35/563179335.db2.gz WTIMVXZVUOXEIB-UHFFFAOYSA-N 1 1 493.438 5.825 1 30 JKEFMO CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCC[N@@H+](Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045301376 563185779 /nfs/dbraw/zinc/18/57/79/563185779.db2.gz PQKIOSPCDNTETO-UHFFFAOYSA-N 1 1 480.656 5.816 1 30 JKEFMO CC(C)(C)c1ccc(NC(=O)c2cccc(C[N@@H+]3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045301376 563185780 /nfs/dbraw/zinc/18/57/80/563185780.db2.gz PQKIOSPCDNTETO-UHFFFAOYSA-N 1 1 480.656 5.816 1 30 JKEFMO CC(C)(C)c1ccc(NC(=O)c2cccc(C[N@H+]3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045301376 563185781 /nfs/dbraw/zinc/18/57/81/563185781.db2.gz PQKIOSPCDNTETO-UHFFFAOYSA-N 1 1 480.656 5.816 1 30 JKEFMO Cc1ccc2nc(-c3ccc(C=CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3)[nH]c2c1 ZINC000045324283 563189106 /nfs/dbraw/zinc/18/91/06/563189106.db2.gz OXJIFDHHGHKRSG-GXDHUFHOSA-N 1 1 450.586 6.173 1 30 JKEFMO CCCCCCC[N@@H+](CCCC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049771129 563203465 /nfs/dbraw/zinc/20/34/65/563203465.db2.gz XCLQKBBNQSHBBS-FIJRJSPOSA-N 1 1 458.775 7.291 1 30 JKEFMO CCCCCCC[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049802328 563204055 /nfs/dbraw/zinc/20/40/55/563204055.db2.gz IPXWTJXCFIHEFF-YEVFNJRWSA-N 1 1 492.792 7.691 1 30 JKEFMO C=C(C)[C@H]1CC=C(C[N@H+]2CCC[C@@H](n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1 ZINC000058570511 563207556 /nfs/dbraw/zinc/20/75/56/563207556.db2.gz IEWPUJISSJCJAG-JYFHCDHNSA-N 1 1 457.618 6.816 1 30 JKEFMO C=C[C@@H]1C[N@@H+]2CC[C@@]3(CNc4cc(O)ccc43)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058569475 563207559 /nfs/dbraw/zinc/20/75/59/563207559.db2.gz DYXNSCZUHFRDHT-CQFWKQPESA-N 1 1 468.645 5.053 1 30 JKEFMO Cc1[nH+]ccn1C[C@H](C(=NOC(=O)Nc1cccc(Cl)c1)C1CCCCC1)C1CCCCC1 ZINC000058598635 563208308 /nfs/dbraw/zinc/20/83/08/563208308.db2.gz ZEUMCWJPWAGZIU-HOTUONDNSA-N 1 1 471.045 7.226 1 30 JKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000061695573 563209557 /nfs/dbraw/zinc/20/95/57/563209557.db2.gz WRXLZVHQGNVPNO-ZCGWPHLNSA-N 1 1 467.616 6.642 3 30 JKEFMO CCCCCCCCCCCCCCCC[NH+]1C=CC(=C/C=C2\c3ccccc3N=C2C)C=C1 ZINC000367722012 570185259 /nfs/dbraw/zinc/18/52/59/570185259.db2.gz WRMDHLBKUYLKFQ-SWKFRHMKSA-N 1 1 458.734 9.927 1 30 JKEFMO CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/O[C@@H](C)c1cc(-c3c(C)cc(C)cc3C)no1)C2 ZINC000003965441 562931224 /nfs/dbraw/zinc/93/12/24/562931224.db2.gz JLMGXXOJWVMRFD-JZRQUBEPSA-N 1 1 488.676 6.689 3 30 JKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000008586120 562940812 /nfs/dbraw/zinc/94/08/12/562940812.db2.gz BPKLOBRKWZLYLU-LUDMRRRHSA-N 1 1 472.676 7.627 3 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)CON=C2c1ccc(Br)cc1 ZINC000013519703 562970744 /nfs/dbraw/zinc/97/07/44/562970744.db2.gz TVHRUPHGYCIASC-UHFFFAOYSA-N 1 1 457.412 5.789 1 30 JKEFMO Cc1[nH+]cc([C@H](OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2ccc(C#N)cc2)n1C ZINC000013559212 562974674 /nfs/dbraw/zinc/97/46/74/562974674.db2.gz WTJPUKFCGJXECG-HHHXNRCGSA-N 1 1 452.945 6.098 1 30 JKEFMO C=CCNc1nc(N2CCC(SC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650767 562981556 /nfs/dbraw/zinc/98/15/56/562981556.db2.gz CXRVJSGYMALKNJ-UHFFFAOYSA-N 1 1 472.662 5.559 1 30 JKEFMO C=CCNc1nc(NCC=C)[nH+]c(N2CCC(SC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650767 562981557 /nfs/dbraw/zinc/98/15/57/562981557.db2.gz CXRVJSGYMALKNJ-UHFFFAOYSA-N 1 1 472.662 5.559 1 30 JKEFMO CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013972865 563004869 /nfs/dbraw/zinc/00/48/69/563004869.db2.gz CWVBENBIHGETOF-PNOGMODKSA-N 1 1 489.063 5.718 1 30 JKEFMO Cc1ccc2nc(C3CC[NH+](Cc4ccc(-c5ncc(C#N)cc5-c5ccccc5)cc4)CC3)[nH]c2c1 ZINC000014957974 563008050 /nfs/dbraw/zinc/00/80/50/563008050.db2.gz KOJPWIUIKNIADX-UHFFFAOYSA-N 1 1 483.619 6.852 1 30 JKEFMO O=C(C=C1Nc2ccccc2NC1=[NH+]C12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 ZINC000018114199 563014574 /nfs/dbraw/zinc/01/45/74/563014574.db2.gz RZZXUTZSOCNXLK-FMCGGJTJSA-N 1 1 476.418 6.230 1 30 JKEFMO N#CCN1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926988 563017759 /nfs/dbraw/zinc/01/77/59/563017759.db2.gz QDGXTXLVIWMVDH-NRFANRHFSA-N 1 1 471.445 5.123 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938806 563019346 /nfs/dbraw/zinc/01/93/46/563019346.db2.gz CYICNDXWTYTFMA-UQARTHHBSA-N 1 1 477.693 5.624 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938806 563019347 /nfs/dbraw/zinc/01/93/47/563019347.db2.gz CYICNDXWTYTFMA-UQARTHHBSA-N 1 1 477.693 5.624 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938806 563019348 /nfs/dbraw/zinc/01/93/48/563019348.db2.gz CYICNDXWTYTFMA-UQARTHHBSA-N 1 1 477.693 5.624 1 30 JKEFMO C=C(Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360870 563020292 /nfs/dbraw/zinc/02/02/92/563020292.db2.gz AEKDVQNDZQYMPK-UHFFFAOYSA-N 1 1 462.584 5.487 1 30 JKEFMO CN(C)CCC/[NH+]=C1\C[C@H](c2cccc3ccccc32)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098020 563039844 /nfs/dbraw/zinc/03/98/44/563039844.db2.gz GDJSTMKMUDMDQP-RKBINYIWSA-N 1 1 474.004 5.516 1 30 JKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000027313921 563042651 /nfs/dbraw/zinc/04/26/51/563042651.db2.gz BRHLUELBKABILP-UHFFFAOYSA-N 1 1 487.387 5.267 1 30 JKEFMO [NH2+]=C(NCc1ccccc1)Nc1nc(-c2c[nH]c3ccc(OCc4ccccc4)cc32)cs1 ZINC000027631783 563047610 /nfs/dbraw/zinc/04/76/10/563047610.db2.gz ZCRRPARFTYLMJS-UHFFFAOYSA-N 1 1 453.571 5.606 1 30 JKEFMO COc1ccc(C#CCCc2ccccc2)c(CCC[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027710886 563049739 /nfs/dbraw/zinc/04/97/39/563049739.db2.gz ZGPXVXXTQCLALQ-UHFFFAOYSA-N 1 1 471.641 5.804 1 30 JKEFMO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@@H+](C)CCc2cccc(Cl)c2Cl)c1 ZINC000027725329 563050479 /nfs/dbraw/zinc/05/04/79/563050479.db2.gz NQFBYTKOIYSFMD-FQEVSTJZSA-N 1 1 452.425 6.507 1 30 JKEFMO C#CC[N@H+](C)CC(=C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027876137 563052662 /nfs/dbraw/zinc/05/26/62/563052662.db2.gz RCPKOGSRHPDUIV-UIOOFZCWSA-N 1 1 465.634 5.831 1 30 JKEFMO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H]([N@@H+](C)Cc1ccc(Cl)cc1Cl)C2 ZINC000028127945 563057007 /nfs/dbraw/zinc/05/70/07/563057007.db2.gz CCPYJKBUUNBZNC-KRWDZBQOSA-N 1 1 464.462 6.291 1 30 JKEFMO O=C(/C=N/OCc1ccccc1)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028359920 563061581 /nfs/dbraw/zinc/06/15/81/563061581.db2.gz LKWPABWMFHCORH-UXHLAJHPSA-N 1 1 452.986 5.569 1 30 JKEFMO O=C(/C=N/NCc1ccccc1)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028381894 563062929 /nfs/dbraw/zinc/06/29/29/563062929.db2.gz OGWAXFSGJUPFIQ-ZCTHSVRISA-N 1 1 452.002 5.142 1 30 JKEFMO Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccc(CN(C)C)cc3)c2)c1 ZINC000028521169 563066312 /nfs/dbraw/zinc/06/63/12/563066312.db2.gz VJKVQZXEVCCJSZ-ACCUITESSA-N 1 1 456.630 5.869 1 30 JKEFMO CC1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028639429 563072085 /nfs/dbraw/zinc/07/20/85/563072085.db2.gz MIHZNEWRGNWDAZ-UHFFFAOYSA-N 1 1 479.649 6.372 1 30 JKEFMO N#Cc1cnc2ccc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1 ZINC000028827285 563082996 /nfs/dbraw/zinc/08/29/96/563082996.db2.gz OKICABRVFRDYTR-UHFFFAOYSA-N 1 1 465.557 5.386 1 30 JKEFMO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(-c3cccc(C#N)c3)oc21 ZINC000028878004 563084560 /nfs/dbraw/zinc/08/45/60/563084560.db2.gz UZCLTQVKERFKSX-UHFFFAOYSA-N 1 1 454.526 5.556 1 30 JKEFMO COc1cc(Nc2c(C#N)cnc3ccc(C#CCC[NH+]4CCN(C)CC4)cc32)c(Cl)cc1Cl ZINC000028888067 563085006 /nfs/dbraw/zinc/08/50/06/563085006.db2.gz LRMUPDPLSIZCKY-UHFFFAOYSA-N 1 1 494.426 5.154 1 30 JKEFMO NC(=[NH2+])NC(O)=Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1ccc(C(F)(F)F)cc1 ZINC000029040041 563091256 /nfs/dbraw/zinc/09/12/56/563091256.db2.gz ZTUWEYDYTQCVKD-UHFFFAOYSA-N 1 1 478.474 5.433 1 30 JKEFMO CN1CC[NH+](Cc2cccc(-c3cc4c(ncc(C#N)c4Nc4ccc5[nH]ccc5c4)s3)c2)CC1 ZINC000029046446 563092516 /nfs/dbraw/zinc/09/25/16/563092516.db2.gz UZHOUJWDVUELSD-UHFFFAOYSA-N 1 1 478.625 5.807 1 30 JKEFMO N#Cc1cnc2sc(-c3ccc(C[NH+]4CCOCC4)cc3)cc2c1Nc1ccc2[nH]ccc2c1 ZINC000029046567 563092534 /nfs/dbraw/zinc/09/25/34/563092534.db2.gz XQSBXCQXEDPKOW-UHFFFAOYSA-N 1 1 465.582 5.892 1 30 JKEFMO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCc2ccco2)cc1 ZINC000029130189 563096901 /nfs/dbraw/zinc/09/69/01/563096901.db2.gz XCQIQYJMELHHDM-UHFFFAOYSA-N 1 1 490.991 5.488 1 30 JKEFMO CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccccc2)N2CCN(CCc3cccs3)CC2)cc1 ZINC000029466932 563104246 /nfs/dbraw/zinc/10/42/46/563104246.db2.gz OWKANIJRHGBPCD-OHYPFYFLSA-N 1 1 474.674 5.169 1 30 JKEFMO [NH2+]=C(NC1CCCCC1)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1 ZINC000033559610 563110694 /nfs/dbraw/zinc/11/06/94/563110694.db2.gz JHVZIJYERTWKDI-UHFFFAOYSA-N 1 1 462.553 6.041 1 30 JKEFMO CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CC[C@@H]2CCC[N@H+]2C)cc1 ZINC000034875360 563117239 /nfs/dbraw/zinc/11/72/39/563117239.db2.gz RYNLDURYEJGSKJ-QFIPXVFZSA-N 1 1 487.673 5.609 1 30 JKEFMO N#Cc1cccc(-c2ccc([C@@H](NCc3nc4cc(F)c(Cl)cc4[nH]3)C3CC[NH2+]CC3)cc2)c1 ZINC000038157871 563132935 /nfs/dbraw/zinc/13/29/35/563132935.db2.gz VYAXNDGTGFRSTP-HHHXNRCGSA-N 1 1 473.983 5.725 1 30 JKEFMO COc1ccc(CC[N@H+](C)C#CCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1OC ZINC000040394281 563138637 /nfs/dbraw/zinc/13/86/37/563138637.db2.gz RCNRASPSOGPPBH-UHFFFAOYSA-N 1 1 498.570 6.461 1 30 JKEFMO COc1ccc(CC[N@@H+](C)C#CCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1OC ZINC000040394281 563138638 /nfs/dbraw/zinc/13/86/38/563138638.db2.gz RCNRASPSOGPPBH-UHFFFAOYSA-N 1 1 498.570 6.461 1 30 JKEFMO CC[NH+]=C(Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SCc1ccccc1 ZINC000040394310 563138720 /nfs/dbraw/zinc/13/87/20/563138720.db2.gz BNVTVUJHKZCRAH-UHFFFAOYSA-N 1 1 479.649 7.404 1 30 JKEFMO CC[NH+]=C(Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SCc1ccc(F)cc1 ZINC000040880904 563152906 /nfs/dbraw/zinc/15/29/06/563152906.db2.gz YPUYCTCSRCPRLS-UHFFFAOYSA-N 1 1 497.639 7.543 1 30 JKEFMO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@H]([C@H](C)c2ccccc2)[NH2+]1 ZINC000042919919 563163612 /nfs/dbraw/zinc/16/36/12/563163612.db2.gz IYMZWMQYPGJDGK-ZEGWQQFXSA-N 1 1 486.810 7.975 1 30 JKEFMO C=C(C)[C@@H]1CC=C(C[N@H+]2CCC[C@H](n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1 ZINC000045167797 563173412 /nfs/dbraw/zinc/17/34/12/563173412.db2.gz IEWPUJISSJCJAG-BVAGGSTKSA-N 1 1 457.618 6.816 1 30 JKEFMO CC1(C)C[N@@H+](CCC2CCC(NC(=O)/C=C/c3ccc(F)cc3F)CC2)Cc2ccc(C#N)cc21 ZINC000045167942 563173427 /nfs/dbraw/zinc/17/34/27/563173427.db2.gz PZDNGEBTJUZROO-XYOKQWHBSA-N 1 1 477.599 5.708 1 30 JKEFMO Cc1ccc2[nH]cc(/C=C/C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2c1 ZINC000045192077 563176157 /nfs/dbraw/zinc/17/61/57/563176157.db2.gz KCWRSZHCPZYCGU-YRNVUSSQSA-N 1 1 480.656 5.527 1 30 JKEFMO Cc1cc2ccc(/C=C/C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH]1 ZINC000045209833 563179234 /nfs/dbraw/zinc/17/92/34/563179234.db2.gz INWUQTONBRLFQZ-IZZDOVSWSA-N 1 1 480.656 5.527 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3ccc(-c4ccccn4)s3)CC1)CC2 ZINC000045226557 563179801 /nfs/dbraw/zinc/17/98/01/563179801.db2.gz ORWUUXZCCLEGQT-UHFFFAOYSA-N 1 1 484.669 5.461 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3cc4ccc(Cl)cc4[nH]3)CC1)C2 ZINC000045227102 563179950 /nfs/dbraw/zinc/17/99/50/563179950.db2.gz ZZSGUIIKZJFBOK-UHFFFAOYSA-N 1 1 461.009 5.430 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCN(C)CC3)ccc2s1 ZINC000045255180 563182522 /nfs/dbraw/zinc/18/25/22/563182522.db2.gz MKCCHIFQLCHEBR-UHFFFAOYSA-N 1 1 492.652 6.116 1 30 JKEFMO CCN1CC[NH+](Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1 ZINC000045259249 563183048 /nfs/dbraw/zinc/18/30/48/563183048.db2.gz GXRHJQDLOAPBIK-UHFFFAOYSA-N 1 1 490.611 6.037 1 30 JKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)C1 ZINC000045334654 563189652 /nfs/dbraw/zinc/18/96/52/563189652.db2.gz HJUZMEANYYFXEX-OAQYLSRUSA-N 1 1 484.575 5.770 1 30 JKEFMO N#Cc1ccc2[nH]cc(CC[C@@H]3CCCC[N@@H+]3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1 ZINC000045338040 563190702 /nfs/dbraw/zinc/19/07/02/563190702.db2.gz AIFUFFXTSMKGKG-NRFANRHFSA-N 1 1 479.468 7.064 1 30 JKEFMO C[N@@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1ccnc1)C1CCCCC1 ZINC000045497361 563196052 /nfs/dbraw/zinc/19/60/52/563196052.db2.gz DIFPTFWNTBLXPM-UHFFFAOYSA-N 1 1 495.631 5.212 1 30 JKEFMO CCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4[nH+]c(N)[nH]c4c3)cc2)nn1 ZINC000049757412 563203285 /nfs/dbraw/zinc/20/32/85/563203285.db2.gz BIXLCEIAYIBGGP-UHFFFAOYSA-N 1 1 459.598 5.661 1 30 JKEFMO CCCCCCCCC(=O)Oc1ccccc1-c1[nH+]c2cc(C)ccn2c1NC(C)(C)CC(C)(C)C ZINC000049757495 563203312 /nfs/dbraw/zinc/20/33/12/563203312.db2.gz BNSYEIZIZGDPSB-UHFFFAOYSA-N 1 1 491.720 8.592 1 30 JKEFMO CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)[N@@H+](C)Cc1ccccc1 ZINC000049777117 563203568 /nfs/dbraw/zinc/20/35/68/563203568.db2.gz CXERAUPCOHRKQP-WJOKGBTCSA-N 1 1 494.764 9.011 1 30 JKEFMO CCCCCCC[N@@H+](CC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049785391 563203761 /nfs/dbraw/zinc/20/37/61/563203761.db2.gz BEZMTHZKZJBCGZ-YEVFNJRWSA-N 1 1 498.840 8.071 1 30 JKEFMO CCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000049792566 563203907 /nfs/dbraw/zinc/20/39/07/563203907.db2.gz FLQSDEIPWQAKKS-GKFGNYHGSA-N 1 1 465.722 7.591 1 30 JKEFMO CCCCCCCCCCCCCCCC[NH+]1C=CC(=C/C=C2/c3ccccc3N=C2C)C=C1 ZINC000367722011 570185251 /nfs/dbraw/zinc/18/52/51/570185251.db2.gz WRMDHLBKUYLKFQ-JBASAIQMSA-N 1 1 458.734 9.927 1 30 JKEFMO CC#Cc1ccc(-c2ccc(C(=O)C3CCC(C[NH2+][C@@H](CNC)c4ccccc4)CC3)s2)s1 ZINC000085592357 560065815 /nfs/dbraw/zinc/06/58/15/560065815.db2.gz CXTOWLNDZOMVKY-JVPYDEADSA-N 1 1 476.711 6.387 1 30 biogenic,in-vitro JKEFMO COc1cc(C=CC(O)=CC(=O)CCCCCCCCCC(C)C)c(Cc2ccc(N)[nH+]c2)cc1O ZINC000085630772 560068094 /nfs/dbraw/zinc/06/80/94/560068094.db2.gz UAMUOEUBEUAUDJ-CCEZHUSRSA-N 1 1 494.676 6.677 1 30 biogenic,in-vitro JKEFMO CC1=C2C[C@@]34C[N@@H+]5C[C@]56CC[C@H](CCCO)[C@@H]6CC#CC[C@@]3(C)[C@]2(CC1)[C@H](C)CC41CCCC1 ZINC000085548085 560072166 /nfs/dbraw/zinc/07/21/66/560072166.db2.gz RIOJFLRCACMDKA-NIJNXHSWSA-N 1 1 461.734 6.730 1 30 biogenic,in-vitro JKEFMO CC1=C2C[C@]34[C@H]5CC[C@@H]6CCC[C@@]63C[C@@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1[C@@H](CCCO)CC[C@]12C[N@H+]52 ZINC000085548101 560072188 /nfs/dbraw/zinc/07/21/88/560072188.db2.gz XFUMJOMRQDSXIN-HFKJYDBISA-N 1 1 487.772 7.119 1 30 biogenic,in-vitro JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(ccnc2-c2ccc(Br)cc2)c1 ZINC000001546454 562921012 /nfs/dbraw/zinc/92/10/12/562921012.db2.gz PPLTVWUUFGVURW-UHFFFAOYSA-N 1 1 453.424 6.721 1 30 in-vitro JKEFMO C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1 ZINC000003965262 562931249 /nfs/dbraw/zinc/93/12/49/562931249.db2.gz KVNQZVOXEZCBRJ-PECRYQBZSA-N 1 1 474.649 6.965 1 30 JKEFMO C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035669 562938821 /nfs/dbraw/zinc/93/88/21/562938821.db2.gz TXSZIDWNMJPLIQ-HSYUILANSA-N 1 1 465.682 6.501 1 30 JKEFMO CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)C2 ZINC000008035753 562938881 /nfs/dbraw/zinc/93/88/81/562938881.db2.gz AHMKJQLBLGSMCL-HHFHIJBBSA-N 1 1 479.709 6.225 1 30 JKEFMO C[N@H+]1C[C@@H]2[C@@H](c3ccc(C(F)(F)F)cc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 ZINC000008679904 562950762 /nfs/dbraw/zinc/95/07/62/562950762.db2.gz OTYJLDPIHBKPEC-MGDIVGHDSA-N 1 1 458.527 6.695 3 30 JKEFMO C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1 ZINC000013524762 562971359 /nfs/dbraw/zinc/97/13/59/562971359.db2.gz YRFVHZDICLGQKI-UHFFFAOYSA-N 1 1 459.428 5.779 1 30 JKEFMO C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1 ZINC000013524769 562971376 /nfs/dbraw/zinc/97/13/76/562971376.db2.gz RAUPFKYTCWDUCM-UHFFFAOYSA-N 1 1 476.480 6.459 1 30 JKEFMO COc1c(C(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc21 ZINC000013553246 562973282 /nfs/dbraw/zinc/97/32/82/562973282.db2.gz DAUORZLLBDGUDH-AREMUKBSSA-N 1 1 460.577 5.253 1 30 JKEFMO C[N@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)Nc4ccc(Cl)cc4)CC3)cc12 ZINC000013553518 562973374 /nfs/dbraw/zinc/97/33/74/562973374.db2.gz HAHVYCSKDRVVKQ-HSZRJFAPSA-N 1 1 465.066 6.165 1 30 JKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OC(=O)c2ccsc2)c1 ZINC000013589230 562977939 /nfs/dbraw/zinc/97/79/39/562977939.db2.gz FDMYJTMDGJVKKH-CSKARUKUSA-N 1 1 453.648 6.190 1 30 JKEFMO C=CCC(CC=C)(COc1cccc(C[N@@H+](CC)C/C=C/C#CC(C)(C)C)c1)OCc1ccsc1 ZINC000013589234 562977951 /nfs/dbraw/zinc/97/79/51/562977951.db2.gz XQNKYYNURYUXIV-ZRDIBKRKSA-N 1 1 491.741 7.662 1 30 JKEFMO COc1ccc(/C=N/n2c(C)nc3c4ccccc4nc-3c2O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000013638863 562980065 /nfs/dbraw/zinc/98/00/65/562980065.db2.gz YLNOVHWOLCXPEK-RWPZCVJISA-N 1 1 457.578 5.063 1 30 JKEFMO CC[N@@H+](C)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821774 562997784 /nfs/dbraw/zinc/99/77/84/562997784.db2.gz AOJGPKYBDZRNMK-RUZDIDTESA-N 1 1 490.159 6.342 1 30 JKEFMO COc1ccc(CC[N@@H+](C)[C@@H]2CCC[C@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000013861387 563002457 /nfs/dbraw/zinc/00/24/57/563002457.db2.gz GGMRORCMNUZGCM-AJYOTADPSA-N 1 1 494.676 5.872 1 30 JKEFMO COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCC[NH+]1CCOCC1 ZINC000013862214 563002739 /nfs/dbraw/zinc/00/27/39/563002739.db2.gz BBJIQUPJSOZDPW-UHFFFAOYSA-N 1 1 487.387 5.267 1 30 JKEFMO N#Cc1cnc(-c2ccc(C[NH+]3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1 ZINC000014957970 563008058 /nfs/dbraw/zinc/00/80/58/563008058.db2.gz LMOLFVPLNKPSKR-UHFFFAOYSA-N 1 1 487.582 6.682 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(F)cc3)c2)C[C@H]1C ZINC000022444785 563016839 /nfs/dbraw/zinc/01/68/39/563016839.db2.gz HDZFNUZTCRVTGO-UETOGOEVSA-N 1 1 487.619 5.478 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C ZINC000022444780 563016857 /nfs/dbraw/zinc/01/68/57/563016857.db2.gz LZXRQLIIMYJZDA-UETOGOEVSA-N 1 1 487.619 5.478 1 30 investigational JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C ZINC000022444790 563016916 /nfs/dbraw/zinc/01/69/16/563016916.db2.gz FBSHJXXGQSOOEU-RLPNJSHFSA-N 1 1 469.629 5.339 1 30 JKEFMO N#CCN1CC[NH+]([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926984 563017799 /nfs/dbraw/zinc/01/77/99/563017799.db2.gz QDGXTXLVIWMVDH-OAQYLSRUSA-N 1 1 471.445 5.123 1 30 JKEFMO CC(C)[C@@](C#N)(CCCN1CC[NH+](CCOc2cccc3ccccc32)CC1)c1ccccc1 ZINC000022927351 563017874 /nfs/dbraw/zinc/01/78/74/563017874.db2.gz PZINYZDRRNIWJO-PMERELPUSA-N 1 1 455.646 5.734 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)Cc3ccccc3)c2)C[C@H]1C ZINC000022928124 563018208 /nfs/dbraw/zinc/01/82/08/563018208.db2.gz APSQTBDUIGGKRT-FSGGQHMVSA-N 1 1 483.656 5.334 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938775 563019165 /nfs/dbraw/zinc/01/91/65/563019165.db2.gz CYJXAMPRIJGYPS-UAABGXCFSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938775 563019166 /nfs/dbraw/zinc/01/91/66/563019166.db2.gz CYJXAMPRIJGYPS-UAABGXCFSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938775 563019168 /nfs/dbraw/zinc/01/91/68/563019168.db2.gz CYJXAMPRIJGYPS-UAABGXCFSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938772 563019197 /nfs/dbraw/zinc/01/91/97/563019197.db2.gz CYICNDXWTYTFMA-UAABGXCFSA-N 1 1 477.693 5.624 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938772 563019199 /nfs/dbraw/zinc/01/91/99/563019199.db2.gz CYICNDXWTYTFMA-UAABGXCFSA-N 1 1 477.693 5.624 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938772 563019201 /nfs/dbraw/zinc/01/92/01/563019201.db2.gz CYICNDXWTYTFMA-UAABGXCFSA-N 1 1 477.693 5.624 1 30 JKEFMO C=C(C)C[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022939653 563019436 /nfs/dbraw/zinc/01/94/36/563019436.db2.gz RBFSGWDVCZCZKJ-AWVRMFGXSA-N 1 1 463.666 5.237 1 30 JKEFMO C=C(C)CN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022939653 563019437 /nfs/dbraw/zinc/01/94/37/563019437.db2.gz RBFSGWDVCZCZKJ-AWVRMFGXSA-N 1 1 463.666 5.237 1 30 JKEFMO C=C(C)CN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022939653 563019438 /nfs/dbraw/zinc/01/94/38/563019438.db2.gz RBFSGWDVCZCZKJ-AWVRMFGXSA-N 1 1 463.666 5.237 1 30 JKEFMO N#Cc1cnc2cc(OCCC[NH+]3CCOCC3)ccc2c1Nc1ccc(Oc2ccccc2)cc1 ZINC000026716443 563033652 /nfs/dbraw/zinc/03/36/52/563033652.db2.gz NRIBQLACPGHUAA-UHFFFAOYSA-N 1 1 480.568 5.743 1 30 JKEFMO CN(C)CCC/[NH+]=C1\C[C@H](c2ccccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083451 563039103 /nfs/dbraw/zinc/03/91/03/563039103.db2.gz OYABROKXSDYMPR-MMJNIYDCSA-N 1 1 458.389 5.016 1 30 JKEFMO C[NH+](C)CCC/N=C1\C[C@H](c2ccccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083451 563039105 /nfs/dbraw/zinc/03/91/05/563039105.db2.gz OYABROKXSDYMPR-MMJNIYDCSA-N 1 1 458.389 5.016 1 30 JKEFMO C[C@@H](C/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C ZINC000027100934 563039946 /nfs/dbraw/zinc/03/99/46/563039946.db2.gz CCANBUNTBQGCPA-UPLVMDMLSA-N 1 1 491.941 5.380 1 30 JKEFMO COc1ccc(CC[N@@H+](C)[C@@H]2CCC[C@@H]([C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000027519563 563044773 /nfs/dbraw/zinc/04/47/73/563044773.db2.gz GGMRORCMNUZGCM-BSYIANFGSA-N 1 1 494.676 5.872 1 30 JKEFMO COc1ccc(C#Cc2ccc(SC)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704549 563049406 /nfs/dbraw/zinc/04/94/06/563049406.db2.gz HNGJUZFTYGXOBW-QFIPXVFZSA-N 1 1 489.681 5.940 1 30 JKEFMO COc1ccc(C#Cc2ccc(N(C)C)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704539 563049441 /nfs/dbraw/zinc/04/94/41/563049441.db2.gz LWWOECJXXADQAP-QHCPKHFHSA-N 1 1 486.656 5.284 1 30 JKEFMO COc1ccc(C#Cc2ccc(Cl)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027732089 563050780 /nfs/dbraw/zinc/05/07/80/563050780.db2.gz PKPPWCQAAVBIGY-NRFANRHFSA-N 1 1 478.032 5.871 1 30 JKEFMO C#CC[N@H+](C)CC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027876131 563052657 /nfs/dbraw/zinc/05/26/57/563052657.db2.gz RCPKOGSRHPDUIV-IZZNHLLZSA-N 1 1 465.634 5.831 1 30 JKEFMO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H]([N@@H+](Cc1ccc(Cl)cc1Cl)C(C)C)C2 ZINC000028131530 563057325 /nfs/dbraw/zinc/05/73/25/563057325.db2.gz LBUDISJZPKCKEP-LJQANCHMSA-N 1 1 492.516 7.069 1 30 JKEFMO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H]([N@@H+](Cc1ccc(Cl)cc1Cl)C(C)C)C2 ZINC000028131523 563057332 /nfs/dbraw/zinc/05/73/32/563057332.db2.gz LBUDISJZPKCKEP-IBGZPJMESA-N 1 1 492.516 7.069 1 30 JKEFMO O=C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028362206 563061881 /nfs/dbraw/zinc/06/18/81/563061881.db2.gz KCPCGRGTZQBDIT-OCSSWDANSA-N 1 1 497.983 5.478 1 30 JKEFMO Cc1ccc(NN=CC(=O)NCCCCCCCNc2cc[nH+]c3cc(Cl)ccc23)c(C)c1 ZINC000028374731 563062635 /nfs/dbraw/zinc/06/26/35/563062635.db2.gz RPLHODQKMHOZCI-FDAWAROLSA-N 1 1 466.029 6.082 1 30 JKEFMO CCNC(=O)c1ccc(C(c2cccc(C#N)c2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028385446 563063237 /nfs/dbraw/zinc/06/32/37/563063237.db2.gz MWISESQRCDFQRU-MKPDMIMOSA-N 1 1 451.570 5.530 1 30 JKEFMO CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OCC[NH+](C)C)oc1=O ZINC000028456311 563064041 /nfs/dbraw/zinc/06/40/41/563064041.db2.gz CXOWVFJZMPKLEU-XKUYRLBESA-N 1 1 488.625 5.296 1 30 JKEFMO CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OCC[NH+](C)C)oc1=O ZINC000028456308 563064116 /nfs/dbraw/zinc/06/41/16/563064116.db2.gz CXOWVFJZMPKLEU-KAEBYOHRSA-N 1 1 488.625 5.296 1 30 JKEFMO Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3cccc(CN(C)C)c3)c2)c1 ZINC000028476216 563066003 /nfs/dbraw/zinc/06/60/03/563066003.db2.gz XWQVWVJLTQJJOI-ZRDIBKRKSA-N 1 1 456.630 5.869 1 30 JKEFMO COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CC[NH+](C)CC2)c(F)c1 ZINC000028476648 563066018 /nfs/dbraw/zinc/06/60/18/563066018.db2.gz GLIUCYLGCVBEDF-UKTHLTGXSA-N 1 1 460.549 5.158 1 30 JKEFMO C[NH+]1CCC(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028639432 563072091 /nfs/dbraw/zinc/07/20/91/563072091.db2.gz PSKBKYZDYZDOOU-UHFFFAOYSA-N 1 1 479.649 6.024 1 30 JKEFMO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCS(=O)(=O)c2cccs2)c1 ZINC000028763416 563078372 /nfs/dbraw/zinc/07/83/72/563078372.db2.gz ABZQZLMLBLCDJG-SOFGYWHQSA-N 1 1 459.677 5.419 1 30 JKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCS(=O)(=O)c2cccs2)c1 ZINC000028763416 563078374 /nfs/dbraw/zinc/07/83/74/563078374.db2.gz ABZQZLMLBLCDJG-SOFGYWHQSA-N 1 1 459.677 5.419 1 30 JKEFMO CCN(CCOc1cccc(C[N@@H+](CC)C/C=C/C#CC(C)(C)C)c1)S(=O)(=O)c1cccs1 ZINC000028764258 563078568 /nfs/dbraw/zinc/07/85/68/563078568.db2.gz YTCFMFOUOBTSDI-CSKARUKUSA-N 1 1 488.719 5.265 1 30 JKEFMO N#Cc1cnc2ccc(-c3ccc(C[NH+]4CCOCC4)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1 ZINC000028952936 563087850 /nfs/dbraw/zinc/08/78/50/563087850.db2.gz IJICIGXZTZGSSZ-LITSAYRRSA-N 1 1 460.581 5.574 1 30 JKEFMO C[NH+]1CCN(Cc2ccccc2-c2cc3c(ncc(C#N)c3Nc3ccc4[nH]ccc4c3)s2)CC1 ZINC000029046443 563092420 /nfs/dbraw/zinc/09/24/20/563092420.db2.gz FJNYEBCXQFBYTD-UHFFFAOYSA-N 1 1 478.625 5.807 1 30 JKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccco2)cc1 ZINC000029212149 563098560 /nfs/dbraw/zinc/09/85/60/563098560.db2.gz LUEWNRLTDMQMAK-UHFFFAOYSA-N 1 1 498.583 5.144 1 30 JKEFMO COc1ccc([C@@](C#N)(CC#CC[N@@H+](C)Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000029411461 563103329 /nfs/dbraw/zinc/10/33/29/563103329.db2.gz BARLBUQOAJUJJU-MGBGTMOVSA-N 1 1 490.647 6.953 1 30 JKEFMO C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000035850435 563120778 /nfs/dbraw/zinc/12/07/78/563120778.db2.gz BGHMFFCWINSZMO-YTLNYRDXSA-N 1 1 471.689 5.892 1 30 JKEFMO C[C@@H](O[C@H]1CCc2[nH+]ccn2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036126683 563122558 /nfs/dbraw/zinc/12/25/58/563122558.db2.gz HNQIZPRWNRLKAA-IFZYUDKTSA-N 1 1 486.431 6.936 1 30 JKEFMO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](Cc2ccccc2)[NH2+]1 ZINC000038153097 563132457 /nfs/dbraw/zinc/13/24/57/563132457.db2.gz GEHRNPKCSSZKBJ-IZLXSDGUSA-N 1 1 474.799 7.638 1 30 JKEFMO N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH2+]CC4)cc2)c1 ZINC000038157835 563132893 /nfs/dbraw/zinc/13/28/93/563132893.db2.gz FDLKOSUENWKSCR-MHZLTWQESA-N 1 1 490.504 6.319 1 30 JKEFMO N#Cc1ccc2nc(C(c3ccc(-c4cccc(C#N)c4)cc3)=C3CC[NH+](CC4CC4)CC3)[nH]c2c1 ZINC000038157860 563132947 /nfs/dbraw/zinc/13/29/47/563132947.db2.gz YVBICYBCKCZIJK-UHFFFAOYSA-N 1 1 469.592 6.281 1 30 JKEFMO N#Cc1ccc2cc(C(=O)NCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1 ZINC000038432015 563134442 /nfs/dbraw/zinc/13/44/42/563134442.db2.gz XVVYEVDQSYDKTC-UHFFFAOYSA-N 1 1 487.456 5.412 1 30 JKEFMO C(=[NH+][N-]c1ccccc1)c1ccc(N2CCN(c3ccc(C=[NH+]Nc4ccccc4)cc3)CC2)cc1 ZINC000038801415 563135438 /nfs/dbraw/zinc/13/54/38/563135438.db2.gz STHOLVQORPIXKI-QBRCKEFASA-N 1 1 474.612 5.905 1 30 JKEFMO O/N=C/C1(c2ccccc2)C[C@H]2CC[C@@H](C1)[N@@H+]2C(c1ccccc1Cl)c1ccccc1Cl ZINC000040395381 563139170 /nfs/dbraw/zinc/13/91/70/563139170.db2.gz DPBZECHCFPGDRS-OCXZUEBJSA-N 1 1 465.424 7.108 1 30 JKEFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000040940289 563158968 /nfs/dbraw/zinc/15/89/68/563158968.db2.gz YDCWHOYYMICCQD-MGBGTMOVSA-N 1 1 490.691 7.106 1 30 in-vitro JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCCC[NH+]2CCN(C)CC2)cc1 ZINC000040955128 563160701 /nfs/dbraw/zinc/16/07/01/563160701.db2.gz REVNTLJVVFYWNE-UHFFFAOYSA-N 1 1 480.616 5.170 1 30 JKEFMO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@@H](Cc2ccccc2)[NH2+]1 ZINC000042803767 563162743 /nfs/dbraw/zinc/16/27/43/563162743.db2.gz NKWIHDIRZHWHCA-YZGHOEKOSA-N 1 1 472.783 7.414 1 30 JKEFMO Cc1cc(-c2ccc(NC(=O)N3CCc4cc(Cl)c(N5CC[NH+](C)CC5)cc43)cc2)ccc1C#N ZINC000045201934 563178509 /nfs/dbraw/zinc/17/85/09/563178509.db2.gz XDAOATPVXSNOSV-UHFFFAOYSA-N 1 1 486.019 5.534 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)Nc3ccnc4ccccc43)CC1)C2 ZINC000045202584 563178846 /nfs/dbraw/zinc/17/88/46/563178846.db2.gz UTABQTNXXKDGMG-UHFFFAOYSA-N 1 1 453.590 5.235 1 30 JKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)C1 ZINC000045211158 563179581 /nfs/dbraw/zinc/17/95/81/563179581.db2.gz XIWNMJBMNLHULS-NRFANRHFSA-N 1 1 484.575 5.770 1 30 JKEFMO Cc1c[nH]c2cc(/C=C/C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc12 ZINC000045231125 563181360 /nfs/dbraw/zinc/18/13/60/563181360.db2.gz AOBUWKZFUUZSHA-IZZDOVSWSA-N 1 1 480.656 5.527 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(OCC[NH+]2CCN(C)CC2)cc1 ZINC000045258531 563182948 /nfs/dbraw/zinc/18/29/48/563182948.db2.gz JVSULVHQOCWQHQ-ZZXKWVIFSA-N 1 1 492.627 5.283 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCN(C)CC2)c1 ZINC000049089374 563201898 /nfs/dbraw/zinc/20/18/98/563201898.db2.gz JMBOYLIMLIXSDW-VOTSOKGWSA-N 1 1 462.601 5.404 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000049089396 563201921 /nfs/dbraw/zinc/20/19/21/563201921.db2.gz UJYYVUFESIJSEY-BQYQJAHWSA-N 1 1 462.601 5.404 1 30 JKEFMO O=C(/C=C/c1ccc(C[N@H+]2CCC[C@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)cc1)NO ZINC000049112449 563202464 /nfs/dbraw/zinc/20/24/64/563202464.db2.gz OSLCXRHTDASFII-JOPBRCQMSA-N 1 1 451.570 5.733 1 30 JKEFMO O=C(/C=C/c1ccc(C[N@H+]2CCC[C@@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)cc1)NO ZINC000049112448 563202476 /nfs/dbraw/zinc/20/24/76/563202476.db2.gz OSLCXRHTDASFII-GQRCBVMOSA-N 1 1 451.570 5.733 1 30 JKEFMO C/C(CCN1CCCc2[nH+]c(C)c(C)cc21)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035675 562938857 /nfs/dbraw/zinc/93/88/57/562938857.db2.gz SOEZGJOMFHFLST-QUSLYVOKSA-N 1 1 451.655 6.111 1 30 JKEFMO Cc1cc2c([nH+]c1C)CCCCN2C[C@H](C)O/N=C\[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035741 562938874 /nfs/dbraw/zinc/93/88/74/562938874.db2.gz POMNSWMVFMKXAI-CYUNMFRBSA-N 1 1 451.655 6.110 1 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)scc2-c1ccc(Br)cc1 ZINC000013524789 562971340 /nfs/dbraw/zinc/97/13/40/562971340.db2.gz OMZFKOWJQSKUII-UHFFFAOYSA-N 1 1 458.465 7.388 1 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)ncnc2-c1ccc(Br)cc1 ZINC000013524805 562971342 /nfs/dbraw/zinc/97/13/42/562971342.db2.gz SVNAOGHCONJECC-UHFFFAOYSA-N 1 1 454.412 6.116 1 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)OCC=C2c1ccc(Br)cc1 ZINC000013524801 562971379 /nfs/dbraw/zinc/97/13/79/562971379.db2.gz OSBMAYYJTXWHLW-UHFFFAOYSA-N 1 1 456.424 6.330 1 30 JKEFMO CCC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OCc2ccsc2)c1 ZINC000013589232 562977978 /nfs/dbraw/zinc/97/79/78/562977978.db2.gz OPZKRQSZOJOIEW-CSKARUKUSA-N 1 1 453.692 6.940 1 30 JKEFMO CC[N@@H+](C)CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1 ZINC000013821765 562997724 /nfs/dbraw/zinc/99/77/24/562997724.db2.gz PQTJFZBKBMLXRS-UHFFFAOYSA-N 1 1 455.714 5.689 1 30 JKEFMO CC[N@@H+](CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)C(C)C ZINC000013821759 562997748 /nfs/dbraw/zinc/99/77/48/562997748.db2.gz SZPJCIMVCIVVOT-UHFFFAOYSA-N 1 1 467.700 6.109 1 30 JKEFMO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3Cc3ccc(C#N)cc3)ccc21 ZINC000014955771 563007539 /nfs/dbraw/zinc/00/75/39/563007539.db2.gz PHPWMLQIAMSLPU-UHFFFAOYSA-N 1 1 464.956 5.566 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccccc3)c2)C[C@H]1C ZINC000022444800 563016932 /nfs/dbraw/zinc/01/69/32/563016932.db2.gz CQDPJHWJALGXFF-UALAUUDGSA-N 1 1 497.683 6.119 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C ZINC000022444795 563016946 /nfs/dbraw/zinc/01/69/46/563016946.db2.gz NISGUHIGOSUSTL-FSGGQHMVSA-N 1 1 483.656 5.729 1 30 JKEFMO CC(C)[C@](C#N)(CCCN1CC[NH+](CCOc2cccc3ccccc32)CC1)c1ccccc1 ZINC000022927346 563017832 /nfs/dbraw/zinc/01/78/32/563017832.db2.gz PZINYZDRRNIWJO-SSEXGKCCSA-N 1 1 455.646 5.734 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938787 563019381 /nfs/dbraw/zinc/01/93/81/563019381.db2.gz HWJXNJUIVILBAP-UAABGXCFSA-N 1 1 475.677 5.381 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938787 563019382 /nfs/dbraw/zinc/01/93/82/563019382.db2.gz HWJXNJUIVILBAP-UAABGXCFSA-N 1 1 475.677 5.381 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938787 563019383 /nfs/dbraw/zinc/01/93/83/563019383.db2.gz HWJXNJUIVILBAP-UAABGXCFSA-N 1 1 475.677 5.381 1 30 JKEFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2c(C#N)cccc2C1 ZINC000026150697 563022449 /nfs/dbraw/zinc/02/24/49/563022449.db2.gz ZQAMNGCYKZHATK-LJAQVGFWSA-N 1 1 465.641 6.005 1 30 JKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(CO)cc(C3(C(F)(F)F)N=N3)c2)c1 ZINC000026279059 563025269 /nfs/dbraw/zinc/02/52/69/563025269.db2.gz YIDZKRBDDKXJRD-SOFGYWHQSA-N 1 1 499.577 6.366 1 30 JKEFMO C[C@H](C/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C ZINC000027100937 563039954 /nfs/dbraw/zinc/03/99/54/563039954.db2.gz CCANBUNTBQGCPA-GNAPRJPRSA-N 1 1 491.941 5.380 1 30 JKEFMO CCN(CC)[C@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@H](C)[NH+](CC)CC)sc3cc2s1 ZINC000027109663 563040601 /nfs/dbraw/zinc/04/06/01/563040601.db2.gz UJEIWWDEUKJVOH-OKILXGFUSA-N 1 1 476.672 5.543 1 30 JKEFMO CCN(CC)[C@@H](C)C(=O)Nc1nc2cc3nc(NC(=O)[C@@H](C)[NH+](CC)CC)sc3cc2s1 ZINC000027109663 563040602 /nfs/dbraw/zinc/04/06/02/563040602.db2.gz UJEIWWDEUKJVOH-OKILXGFUSA-N 1 1 476.672 5.543 1 30 JKEFMO COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)[N@@H+](C)CCc2cc(OC)cc(OC)c2)c1 ZINC000027720725 563050279 /nfs/dbraw/zinc/05/02/79/563050279.db2.gz ZCDSVDDFPUIQIR-HSZRJFAPSA-N 1 1 457.614 5.608 1 30 JKEFMO C=C(C[NH+]1CCOCC1)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027865522 563052345 /nfs/dbraw/zinc/05/23/45/563052345.db2.gz WVAPZSFITCWPPV-IZZNHLLZSA-N 1 1 483.649 5.598 1 30 JKEFMO C=CC[N@H+](CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F ZINC000028330482 563059535 /nfs/dbraw/zinc/05/95/35/563059535.db2.gz VOENYQMXRKRHHL-UHFFFAOYSA-N 1 1 458.764 7.264 1 30 JKEFMO COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CCC[N@@H+](C)CC2)c(F)c1 ZINC000028471316 563065403 /nfs/dbraw/zinc/06/54/03/563065403.db2.gz KESNOPAZPLDMIS-GXDHUFHOSA-N 1 1 474.576 5.548 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760446 563078138 /nfs/dbraw/zinc/07/81/38/563078138.db2.gz ZRSCTRATMGUJCI-VHSZZVNMSA-N 1 1 465.707 5.383 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760446 563078139 /nfs/dbraw/zinc/07/81/39/563078139.db2.gz ZRSCTRATMGUJCI-VHSZZVNMSA-N 1 1 465.707 5.383 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760446 563078140 /nfs/dbraw/zinc/07/81/40/563078140.db2.gz ZRSCTRATMGUJCI-VHSZZVNMSA-N 1 1 465.707 5.383 1 30 JKEFMO N#Cc1cnc2cc(-c3ccc(C[NH+]4CCOCC4)cc3)ccc2c1N[C@@H]1C[C@H]1c1ccccc1 ZINC000028952938 563087843 /nfs/dbraw/zinc/08/78/43/563087843.db2.gz VIGFESXSWDXMJU-LMSSTIIKSA-N 1 1 460.581 5.574 1 30 JKEFMO CC[N@H+]1CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000031852356 563108664 /nfs/dbraw/zinc/10/86/64/563108664.db2.gz YRBWBEXXOCPDNK-MHAACHHISA-N 1 1 499.265 6.669 1 30 JKEFMO CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CC[C@H]2CCC[N@H+]2C)cc1 ZINC000034875361 563117311 /nfs/dbraw/zinc/11/73/11/563117311.db2.gz RYNLDURYEJGSKJ-JOCHJYFZSA-N 1 1 487.673 5.609 1 30 JKEFMO CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=[NH+]\OC)cc2)nc(N)n1 ZINC000036159052 563122927 /nfs/dbraw/zinc/12/29/27/563122927.db2.gz GKMIZOFFWGWSNY-WKIKZPBSSA-N 1 1 456.344 5.001 1 30 JKEFMO Cc1cc2c([nH+]c1C)CCCCN2C[C@H](C)O/N=C/[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000036379266 563127545 /nfs/dbraw/zinc/12/75/45/563127545.db2.gz POMNSWMVFMKXAI-FBCXHZPOSA-N 1 1 451.655 6.110 1 30 JKEFMO CCOC(=O)c1cc2oc(-c3nc4ccc(C(=[NH2+])NC(C)C)cc4[nH]3)cc2c2cc(C#N)ccc12 ZINC000040865621 563150931 /nfs/dbraw/zinc/15/09/31/563150931.db2.gz KKYHBEQQDOBAOD-UHFFFAOYSA-N 1 1 465.513 5.501 1 30 JKEFMO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@H]([C@@H](C)c2ccccc2)[NH2+]1 ZINC000042919917 563163606 /nfs/dbraw/zinc/16/36/06/563163606.db2.gz IYMZWMQYPGJDGK-MFWNWMSUSA-N 1 1 486.810 7.975 1 30 JKEFMO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@@H](C)c2ccccc2)[NH2+]1 ZINC000042919918 563163675 /nfs/dbraw/zinc/16/36/75/563163675.db2.gz IYMZWMQYPGJDGK-YSBGIAOLSA-N 1 1 486.810 7.975 1 30 JKEFMO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@H](C)c2ccccc2)[NH2+]1 ZINC000042919920 563163684 /nfs/dbraw/zinc/16/36/84/563163684.db2.gz IYMZWMQYPGJDGK-IDEPRMMXSA-N 1 1 486.810 7.975 1 30 JKEFMO CCCCCCCCCCCCCCCCCCOc1c(O)oc([C@H](O)C[N+](C)(C)C)c1O ZINC000043307590 563169372 /nfs/dbraw/zinc/16/93/72/563169372.db2.gz KOWFVXYQSLVSBE-NOZRDPDXSA-O 1 1 470.715 6.027 1 30 JKEFMO CCCCCCCCn1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)NC3CCCCC3)C[N@@H+](C)[C@@H]1C2 ZINC000043426967 563169947 /nfs/dbraw/zinc/16/99/47/563169947.db2.gz WIQKPGRQNPLWGC-KODFZCBSSA-N 1 1 463.710 6.411 1 30 JKEFMO CO/N=C(\C)c1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2 ZINC000045167351 563173204 /nfs/dbraw/zinc/17/32/04/563173204.db2.gz GKCPXKOQTZKODK-AYKBQWHASA-N 1 1 491.651 5.375 1 30 JKEFMO N#Cc1ccc2c(c1)C[N@@H+](CCC1CCC(NC(=O)c3cc4ccccc4cc3N)CC1)CC2 ZINC000045187583 563174472 /nfs/dbraw/zinc/17/44/72/563174472.db2.gz KLMROBSZKGQFEB-UHFFFAOYSA-N 1 1 452.602 5.031 1 30 JKEFMO O=C(C=Cc1ccc(F)cc1)NC1CCC(CC[N@H+]2CCc3ccc(-c4cnccn4)cc3CC2)CC1 ZINC000045192763 563176528 /nfs/dbraw/zinc/17/65/28/563176528.db2.gz AYMYKLJTYCYBDY-LFYBBSHMSA-N 1 1 498.646 6.302 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3cccc4ccccc34)CC1)CC2 ZINC000045195415 563177440 /nfs/dbraw/zinc/17/74/40/563177440.db2.gz DXMQMTXASJSSGY-NTCAYCPXSA-N 1 1 477.652 5.891 1 30 JKEFMO Cc1c[nH]c(-c2cccc(C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)n1 ZINC000045229717 563180954 /nfs/dbraw/zinc/18/09/54/563180954.db2.gz KOYROVTTYHOSOH-UHFFFAOYSA-N 1 1 481.644 5.036 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(OCC[NH+]2CCN(C)CC2)c1 ZINC000045244917 563181480 /nfs/dbraw/zinc/18/14/80/563181480.db2.gz TUKOILYAIRACKC-VOTSOKGWSA-N 1 1 492.627 5.283 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1OCC[NH+]1CCN(C)CC1 ZINC000045255273 563182519 /nfs/dbraw/zinc/18/25/19/563182519.db2.gz YAHQEFRFUBPDAT-BQYQJAHWSA-N 1 1 492.627 5.283 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCN(C)CC3)ccc2o1 ZINC000045288050 563184400 /nfs/dbraw/zinc/18/44/00/563184400.db2.gz DZIUPOCVDSYPSY-UHFFFAOYSA-N 1 1 476.584 5.647 1 30 JKEFMO CC(C)c1ccc(NC(=O)c2cccc(CN3CCC[N@@H+](Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045334435 563189455 /nfs/dbraw/zinc/18/94/55/563189455.db2.gz CIBISGITUNWBSU-UHFFFAOYSA-N 1 1 466.629 5.642 1 30 JKEFMO CC(C)c1ccc(NC(=O)c2cccc(C[N@@H+]3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045334435 563189456 /nfs/dbraw/zinc/18/94/56/563189456.db2.gz CIBISGITUNWBSU-UHFFFAOYSA-N 1 1 466.629 5.642 1 30 JKEFMO CC(C)c1ccc(NC(=O)c2cccc(C[N@H+]3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045334435 563189459 /nfs/dbraw/zinc/18/94/59/563189459.db2.gz CIBISGITUNWBSU-UHFFFAOYSA-N 1 1 466.629 5.642 1 30 JKEFMO CC[NH+](CC)CCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 ZINC000045358026 563192683 /nfs/dbraw/zinc/19/26/83/563192683.db2.gz WXNORWJOEPIWAI-TURZUDJPSA-N 1 1 468.641 5.862 1 30 JKEFMO Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)[N@H+]2C)c2ccccc2)cc1 ZINC000045365998 563193078 /nfs/dbraw/zinc/19/30/78/563193078.db2.gz ZFXKPSCEKZNSDX-ALTZYDRJSA-N 1 1 491.653 5.958 1 30 JKEFMO C[N@@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(F)cc1)c1ccccc1 ZINC000045366562 563193112 /nfs/dbraw/zinc/19/31/12/563193112.db2.gz MKNXKYLTVRZKQE-QQNWGBJXSA-N 1 1 495.616 5.788 1 30 JKEFMO CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[N@@H+](Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1 ZINC000049087920 563201633 /nfs/dbraw/zinc/20/16/33/563201633.db2.gz SARLJYCGRBSBIR-RPAADVPWSA-N 1 1 466.025 6.017 1 30 JKEFMO CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cc[nH+]c2cc(OC)cc(OC)c21 ZINC000049708656 563203180 /nfs/dbraw/zinc/20/31/80/563203180.db2.gz WLGLFDFABUWQAE-QXMHVHEDSA-N 1 1 469.666 8.195 1 30 JKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000061695574 563209552 /nfs/dbraw/zinc/20/95/52/563209552.db2.gz WRXLZVHQGNVPNO-ORKTZOGASA-N 1 1 467.616 6.642 3 30 JKEFMO CCOCC[C@@H]1CCC[C@]12C[C@@H](C)[C@]13CCC(C)=C1C[C@]21C[N@H+]2C[C@]24CCC[C@H]4CC#CC[C@@]31C ZINC000103524339 560051375 /nfs/dbraw/zinc/05/13/75/560051375.db2.gz IXYIAHKQFOUIQM-CXFFIBSTSA-N 1 1 475.761 7.384 1 30 biogenic,in-vitro JKEFMO C#CC[N@@H+](CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000013438641 562962681 /nfs/dbraw/zinc/96/26/81/562962681.db2.gz PIHOPECZMJBZBU-QHCPKHFHSA-N 1 1 486.487 5.094 1 30 JKEFMO C#CC[N@H+](CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000013438641 562962682 /nfs/dbraw/zinc/96/26/82/562962682.db2.gz PIHOPECZMJBZBU-QHCPKHFHSA-N 1 1 486.487 5.094 1 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc32)cc1 ZINC000013519697 562970730 /nfs/dbraw/zinc/97/07/30/562970730.db2.gz ZHDHSBKTLRLUCQ-UHFFFAOYSA-N 1 1 459.453 6.783 1 30 in-vitro JKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556935 562973850 /nfs/dbraw/zinc/97/38/50/562973850.db2.gz BMRXAJZKAAESID-SSEXGKCCSA-N 1 1 454.614 6.603 1 30 JKEFMO C[N@@H+](CCCC(C#N)(c1ccccc1)c1ccccc1)Cc1c2ccccc2cc2ccccc21 ZINC000013556955 562973854 /nfs/dbraw/zinc/97/38/54/562973854.db2.gz DLHHXYMOEQPMCY-UHFFFAOYSA-N 1 1 454.617 7.715 1 30 JKEFMO Cc1[nH+]cc([C@H](OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2ccc(C#N)cc2)n1C ZINC000013559214 562974701 /nfs/dbraw/zinc/97/47/01/562974701.db2.gz KLNLNTKIKMROQI-MUUNZHRXSA-N 1 1 462.509 5.174 1 30 JKEFMO C=CCNc1nc(NCC=C)nc(NCC2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650772 562981601 /nfs/dbraw/zinc/98/16/01/562981601.db2.gz YMQYNTHNGWIRKL-UHFFFAOYSA-N 1 1 495.675 5.080 1 30 JKEFMO C[N@H+]1C[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 ZINC000013812897 562995871 /nfs/dbraw/zinc/99/58/71/562995871.db2.gz OTYJLDPIHBKPEC-SWAVZTHASA-N 1 1 458.527 6.695 3 30 JKEFMO CC[N@@H+](C)CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821776 562997757 /nfs/dbraw/zinc/99/77/57/562997757.db2.gz AOJGPKYBDZRNMK-VWLOTQADSA-N 1 1 490.159 6.342 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C ZINC000022444810 563016896 /nfs/dbraw/zinc/01/68/96/563016896.db2.gz RGQQHCJAPCVVAR-UETOGOEVSA-N 1 1 487.619 5.478 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938769 563019231 /nfs/dbraw/zinc/01/92/31/563019231.db2.gz PEOYUWUCKZVWCZ-UAABGXCFSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938769 563019232 /nfs/dbraw/zinc/01/92/32/563019232.db2.gz PEOYUWUCKZVWCZ-UAABGXCFSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938769 563019233 /nfs/dbraw/zinc/01/92/33/563019233.db2.gz PEOYUWUCKZVWCZ-UAABGXCFSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938820 563019323 /nfs/dbraw/zinc/01/93/23/563019323.db2.gz HWJXNJUIVILBAP-UQARTHHBSA-N 1 1 475.677 5.381 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938820 563019324 /nfs/dbraw/zinc/01/93/24/563019324.db2.gz HWJXNJUIVILBAP-UQARTHHBSA-N 1 1 475.677 5.381 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938820 563019325 /nfs/dbraw/zinc/01/93/25/563019325.db2.gz HWJXNJUIVILBAP-UQARTHHBSA-N 1 1 475.677 5.381 1 30 JKEFMO C[C@H](C/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C ZINC000027100947 563039916 /nfs/dbraw/zinc/03/99/16/563039916.db2.gz CCANBUNTBQGCPA-PIPAOBMXSA-N 1 1 491.941 5.380 1 30 JKEFMO CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c(C)c2s1 ZINC000027186751 563040862 /nfs/dbraw/zinc/04/08/62/563040862.db2.gz GTVOATVMZWAJJA-UHFFFAOYSA-N 1 1 462.645 5.074 1 30 JKEFMO C[N@@H+](CCCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)CC1(S)CCCCC1 ZINC000027317605 563042742 /nfs/dbraw/zinc/04/27/42/563042742.db2.gz BIKMCKKXGQFWMG-UHFFFAOYSA-N 1 1 495.516 6.777 1 30 JKEFMO COc1ccc(C#Cc2ccc(C#N)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027657566 563049307 /nfs/dbraw/zinc/04/93/07/563049307.db2.gz AXRIMQKRMWPTBJ-JOCHJYFZSA-N 1 1 468.597 5.089 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C ZINC000027720356 563050283 /nfs/dbraw/zinc/05/02/83/563050283.db2.gz FBSHJXXGQSOOEU-AFKLWXAFSA-N 1 1 469.629 5.339 1 30 JKEFMO CCCC[N@@H+](CCc1ccc(OC)c(OC)c1)[C@H](C)Cc1cc(OC)ccc1C#Cc1ccccc1 ZINC000027723071 563050373 /nfs/dbraw/zinc/05/03/73/563050373.db2.gz MWQGDOSEWQWPLX-RUZDIDTESA-N 1 1 485.668 6.388 1 30 JKEFMO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H]([N@@H+](C)Cc1ccc(Cl)cc1Cl)C2 ZINC000028127952 563057011 /nfs/dbraw/zinc/05/70/11/563057011.db2.gz CCPYJKBUUNBZNC-QGZVFWFLSA-N 1 1 464.462 6.291 1 30 JKEFMO COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3C(F)(F)F)ccc2N2CC[NH+](C)CC2)c(F)c1 ZINC000028470807 563065451 /nfs/dbraw/zinc/06/54/51/563065451.db2.gz XTGPJGFAUWYCHZ-XYOKQWHBSA-N 1 1 498.520 6.168 1 30 JKEFMO COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCC[NH+](C)C)c(CN(C)C)c1 ZINC000028474736 563065785 /nfs/dbraw/zinc/06/57/85/563065785.db2.gz AIKMJPHOCJCUMZ-XYOKQWHBSA-N 1 1 486.656 5.877 1 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)S(=O)(=O)C=C2c1ccc(Br)cc1 ZINC000028711478 563076491 /nfs/dbraw/zinc/07/64/91/563076491.db2.gz UCLKFGYCQCKOSE-UHFFFAOYSA-N 1 1 490.463 5.683 1 30 JKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCN(C)S(=O)(=O)c2cccs2)c1 ZINC000028765348 563078613 /nfs/dbraw/zinc/07/86/13/563078613.db2.gz JWBPWANMBGXAOK-VQHVLOKHSA-N 1 1 488.719 5.265 1 30 JKEFMO COc1cc(Nc2c(C#N)cnc3cc(C#CCC[NH+]4CCN(C)CC4)ccc32)c(Cl)cc1Cl ZINC000028888061 563085049 /nfs/dbraw/zinc/08/50/49/563085049.db2.gz CEWKJJLIUMKWDY-UHFFFAOYSA-N 1 1 494.426 5.154 1 30 JKEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccoc2)cc1 ZINC000029210255 563098499 /nfs/dbraw/zinc/09/84/99/563098499.db2.gz XZEXYZLBZDJFEC-UHFFFAOYSA-N 1 1 498.583 5.144 1 30 JKEFMO C[N@@H+](CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000034608019 563114053 /nfs/dbraw/zinc/11/40/53/563114053.db2.gz DJQSNUJALDBVKV-JYFHCDHNSA-N 1 1 484.518 5.459 1 30 JKEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(C[NH+]2CCCCC2)c2nc4cc(Cl)c(Cl)cc4[nH]2)CC3)c1 ZINC000036351802 563127057 /nfs/dbraw/zinc/12/70/57/563127057.db2.gz DJQOHJHLBOWFPY-FYQCMVGJSA-N 1 1 494.470 6.502 1 30 JKEFMO N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CC[NH2+]CC4)cc2)c1 ZINC000038157836 563132945 /nfs/dbraw/zinc/13/29/45/563132945.db2.gz FDLKOSUENWKSCR-HHHXNRCGSA-N 1 1 490.504 6.319 1 30 JKEFMO N#Cc1cccc(-c2ccc(C(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)=C3CC[NH2+]CC3)cc2)c1 ZINC000038157849 563132950 /nfs/dbraw/zinc/13/29/50/563132950.db2.gz QZSGUXROLZTHQT-UHFFFAOYSA-N 1 1 476.477 6.445 1 30 JKEFMO CCOC(=O)C(=Cc1ccc(-c2nc3ccc(C(=[NH2+])NC(C)C)cc3[nH]2)o1)c1ccc(C#N)cc1 ZINC000040863543 563150624 /nfs/dbraw/zinc/15/06/24/563150624.db2.gz RMBVHIRBJFBCKW-KGENOOAVSA-N 1 1 467.529 5.122 1 30 JKEFMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@H](C)c2ccccc2)[NH2+]1 ZINC000042890028 563163498 /nfs/dbraw/zinc/16/34/98/563163498.db2.gz XXFCDSBFWQIIMF-XDIPAPSNSA-N 1 1 460.772 7.419 1 30 JKEFMO CCCCCCCCCCCC[C@H](O)C[NH+]1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043226540 563168933 /nfs/dbraw/zinc/16/89/33/563168933.db2.gz KDIHVFKNKZYJKN-PMERELPUSA-N 1 1 490.776 7.164 1 30 JKEFMO CCCCCCCCCCCCCCCCCCOc1c(O)oc([C@@H](O)C[N+](C)(C)C)c1O ZINC000043307593 563169418 /nfs/dbraw/zinc/16/94/18/563169418.db2.gz KOWFVXYQSLVSBE-UKILVPOCSA-O 1 1 470.715 6.027 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3c[nH]c4ccc(F)cc34)CC1)CC2 ZINC000045188246 563174662 /nfs/dbraw/zinc/17/46/62/563174662.db2.gz ROLNKMUICSGFJS-BJMVGYQFSA-N 1 1 484.619 5.358 1 30 JKEFMO N#Cc1cccc(CN2CCC[N@H+](Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 ZINC000045190841 563175636 /nfs/dbraw/zinc/17/56/36/563175636.db2.gz YPCGWSTWHZPDHI-UHFFFAOYSA-N 1 1 458.993 5.172 1 30 JKEFMO N#Cc1cccc(C[N@H+]2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 ZINC000045190841 563175638 /nfs/dbraw/zinc/17/56/38/563175638.db2.gz YPCGWSTWHZPDHI-UHFFFAOYSA-N 1 1 458.993 5.172 1 30 JKEFMO N#Cc1cccc(C[N@@H+]2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 ZINC000045190841 563175640 /nfs/dbraw/zinc/17/56/40/563175640.db2.gz YPCGWSTWHZPDHI-UHFFFAOYSA-N 1 1 458.993 5.172 1 30 JKEFMO Cc1cccc2nc(-c3ccc(-c4ccc(C[NH+]5CCN(c6ccc(C#N)cn6)CC5)cc4)s3)[nH]c21 ZINC000045192461 563176242 /nfs/dbraw/zinc/17/62/42/563176242.db2.gz APEAFMKUBMKJQG-UHFFFAOYSA-N 1 1 490.636 5.856 1 30 JKEFMO N#Cc1ccc(CN2CCC[N@H+](Cc3cccc(NC(=O)c4cc5ccccc5s4)c3)CC2)cc1 ZINC000045201212 563178089 /nfs/dbraw/zinc/17/80/89/563178089.db2.gz CYUDLSMFFNIBGO-UHFFFAOYSA-N 1 1 480.637 5.733 1 30 JKEFMO N#Cc1ccc(C[N@H+]2CCCN(Cc3cccc(NC(=O)c4cc5ccccc5s4)c3)CC2)cc1 ZINC000045201212 563178090 /nfs/dbraw/zinc/17/80/90/563178090.db2.gz CYUDLSMFFNIBGO-UHFFFAOYSA-N 1 1 480.637 5.733 1 30 JKEFMO N#Cc1ccc(C[N@@H+]2CCCN(Cc3cccc(NC(=O)c4cc5ccccc5s4)c3)CC2)cc1 ZINC000045201212 563178092 /nfs/dbraw/zinc/17/80/92/563178092.db2.gz CYUDLSMFFNIBGO-UHFFFAOYSA-N 1 1 480.637 5.733 1 30 JKEFMO Cc1cccc2[nH]c(-c3ccc(-c4cccc(C[NH+]5CCN(c6ccc(C#N)cn6)CC5)c4)s3)nc21 ZINC000045202328 563178711 /nfs/dbraw/zinc/17/87/11/563178711.db2.gz XHLRFAYUDHSUCN-UHFFFAOYSA-N 1 1 490.636 5.856 1 30 JKEFMO Cc1cccc2nc(-c3ccc(-c4cccc(C[NH+]5CCN(c6ccc(C#N)cn6)CC5)c4)s3)[nH]c21 ZINC000045202328 563178713 /nfs/dbraw/zinc/17/87/13/563178713.db2.gz XHLRFAYUDHSUCN-UHFFFAOYSA-N 1 1 490.636 5.856 1 30 JKEFMO CCCc1ccc(NC(=O)c2cccc(CN3CCC[N@@H+](Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045203071 563179070 /nfs/dbraw/zinc/17/90/70/563179070.db2.gz MOIFZSSQANKHQN-UHFFFAOYSA-N 1 1 466.629 5.471 1 30 JKEFMO CCCc1ccc(NC(=O)c2cccc(C[N@@H+]3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045203071 563179071 /nfs/dbraw/zinc/17/90/71/563179071.db2.gz MOIFZSSQANKHQN-UHFFFAOYSA-N 1 1 466.629 5.471 1 30 JKEFMO CCCc1ccc(NC(=O)c2cccc(C[N@H+]3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045203071 563179073 /nfs/dbraw/zinc/17/90/73/563179073.db2.gz MOIFZSSQANKHQN-UHFFFAOYSA-N 1 1 466.629 5.471 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)Nc3cnc4ccccc4c3)CC1)C2 ZINC000045211450 563179601 /nfs/dbraw/zinc/17/96/01/563179601.db2.gz ZAOOGXCOZKRILO-UHFFFAOYSA-N 1 1 453.590 5.235 1 30 JKEFMO CC1(C)C[N@@H+](CCC2CCC(NC(=O)/C=C/c3ccccc3F)CC2)Cc2ccc(C#N)cc21 ZINC000045226997 563179919 /nfs/dbraw/zinc/17/99/19/563179919.db2.gz KTYJGWRHQQFUME-SDNWHVSQSA-N 1 1 459.609 5.569 1 30 JKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)s3)c2)C1 ZINC000045227391 563180023 /nfs/dbraw/zinc/18/00/23/563180023.db2.gz IAFGZTUCIVBFIE-NRFANRHFSA-N 1 1 486.641 6.001 1 30 JKEFMO N#Cc1cccc(C[N@@H+]2CCCN(Cc3cccc(C(=O)Nc4ccc(Cl)cc4)c3)CC2)c1 ZINC000045303200 563187228 /nfs/dbraw/zinc/18/72/28/563187228.db2.gz KDQHXWVBUDBIGM-UHFFFAOYSA-N 1 1 458.993 5.172 1 30 JKEFMO N#Cc1cccc(CN2CCC[N@@H+](Cc3cccc(C(=O)Nc4ccc(Cl)cc4)c3)CC2)c1 ZINC000045303200 563187229 /nfs/dbraw/zinc/18/72/29/563187229.db2.gz KDQHXWVBUDBIGM-UHFFFAOYSA-N 1 1 458.993 5.172 1 30 JKEFMO N#Cc1cccc(CN2CCC[N@H+](Cc3cccc(C(=O)Nc4ccc(Cl)cc4)c3)CC2)c1 ZINC000045303200 563187230 /nfs/dbraw/zinc/18/72/30/563187230.db2.gz KDQHXWVBUDBIGM-UHFFFAOYSA-N 1 1 458.993 5.172 1 30 JKEFMO N#Cc1ccc2c(c1)C[N@@H+](C1CCC(NC(=O)c3cc(-c4ccc(Cl)cc4)cs3)CC1)CCC2 ZINC000045334514 563189464 /nfs/dbraw/zinc/18/94/64/563189464.db2.gz BTRHLIDWEXCFLW-UHFFFAOYSA-N 1 1 490.072 6.430 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC1)CC2 ZINC000045336220 563190228 /nfs/dbraw/zinc/19/02/28/563190228.db2.gz TZTMINKDXGZENI-BJMVGYQFSA-N 1 1 496.482 6.044 1 30 JKEFMO N#Cc1ccc2[nH]cc(CC[C@H]3CCCC[N@@H+]3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1 ZINC000045338042 563190670 /nfs/dbraw/zinc/19/06/70/563190670.db2.gz AIFUFFXTSMKGKG-OAQYLSRUSA-N 1 1 479.468 7.064 1 30 JKEFMO CC[NH+](CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O ZINC000045355701 563192306 /nfs/dbraw/zinc/19/23/06/563192306.db2.gz XWFKKILSJAOZHO-ZTKZIYFRSA-N 1 1 482.668 6.252 1 30 JKEFMO CC[NH+](CC)CCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 ZINC000045357055 563192482 /nfs/dbraw/zinc/19/24/82/563192482.db2.gz RZMDKGRCDDUXCM-MWAVMZGNSA-N 1 1 496.695 6.642 1 30 JKEFMO CCCCCCCCC[C@H](O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049694439 563203208 /nfs/dbraw/zinc/20/32/08/563203208.db2.gz FMPXAWVIKDQKEF-CLWAWUJFSA-N 1 1 467.738 7.425 1 30 JKEFMO CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2ccccc2)c1 ZINC000085596488 291575914 /nfs/dbraw/zinc/57/59/14/291575914.db2.gz AJUYZAFXFRJSKQ-OUKQBFOZSA-N 1 1 486.612 5.681 1 30 biogenic,in-vitro JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)snc2-c1ccc(Br)cc1 ZINC000001546452 562921035 /nfs/dbraw/zinc/92/10/35/562921035.db2.gz UCIDPJLYUKNYFZ-UHFFFAOYSA-N 1 1 459.453 6.783 1 30 in-vivo JKEFMO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)n(C)nc2-c1ccc(Br)cc1 ZINC000012504009 562960405 /nfs/dbraw/zinc/96/04/05/562960405.db2.gz FNZKIJOTNKEJBF-UHFFFAOYSA-N 1 1 456.428 6.060 1 30 in-vivo JKEFMO C[N@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)NC45CC6CC(CC(C6)C4)C5)CC3)cc12 ZINC000013553516 562973330 /nfs/dbraw/zinc/97/33/30/562973330.db2.gz OOMJLEPTKROOJB-QMLMGQGISA-N 1 1 488.745 6.148 1 30 JKEFMO COc1ccc([C@](C#N)(CC#CC[N@@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556980 562973889 /nfs/dbraw/zinc/97/38/89/562973889.db2.gz GYLVSVBZHCMQES-HKBQPEDESA-N 1 1 464.609 6.216 1 30 JKEFMO Cc1[nH+]cc([C@@H](OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2ccc(C#N)cc2)n1C ZINC000013559213 562974728 /nfs/dbraw/zinc/97/47/28/562974728.db2.gz KLNLNTKIKMROQI-NDEPHWFRSA-N 1 1 462.509 5.174 1 30 JKEFMO COc1ccc(CC[N@@H+](C)CC#CCC[C@](O)(c2ccccc2)C2SCCCS2)cc1OC ZINC000013821809 562997735 /nfs/dbraw/zinc/99/77/35/562997735.db2.gz LBMXYOVJGOCDTD-MHZLTWQESA-N 1 1 485.715 5.046 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C ZINC000022928129 563018174 /nfs/dbraw/zinc/01/81/74/563018174.db2.gz XMYOENPYRITJKJ-UALAUUDGSA-N 1 1 497.683 5.377 1 30 JKEFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@@H](c3cccc(C#N)c3)C2)CC1 ZINC000022935394 563018901 /nfs/dbraw/zinc/01/89/01/563018901.db2.gz KIHMJDSKWULNPW-VWNXMTODSA-N 1 1 498.046 5.158 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938803 563019330 /nfs/dbraw/zinc/01/93/30/563019330.db2.gz PEOYUWUCKZVWCZ-UQARTHHBSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938803 563019331 /nfs/dbraw/zinc/01/93/31/563019331.db2.gz PEOYUWUCKZVWCZ-UQARTHHBSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938803 563019332 /nfs/dbraw/zinc/01/93/32/563019332.db2.gz PEOYUWUCKZVWCZ-UQARTHHBSA-N 1 1 477.693 5.627 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000026743863 563034847 /nfs/dbraw/zinc/03/48/47/563034847.db2.gz CFWRGFJCHUHGTL-WENCSYSZSA-N 1 1 463.666 5.284 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000026743863 563034848 /nfs/dbraw/zinc/03/48/48/563034848.db2.gz CFWRGFJCHUHGTL-WENCSYSZSA-N 1 1 463.666 5.284 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000026743863 563034849 /nfs/dbraw/zinc/03/48/49/563034849.db2.gz CFWRGFJCHUHGTL-WENCSYSZSA-N 1 1 463.666 5.284 1 30 JKEFMO CCN(CC)CC(=O)Nc1nc2c(s1)c(C)c1sc(NC(=O)C[NH+](CC)CC)nc1c2Cl ZINC000027179625 563040746 /nfs/dbraw/zinc/04/07/46/563040746.db2.gz PLFIGTLGIDVDNZ-UHFFFAOYSA-N 1 1 497.090 5.727 1 30 JKEFMO COc1ccc(C#Cc2ccc(N(C)C)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704535 563049423 /nfs/dbraw/zinc/04/94/23/563049423.db2.gz LWWOECJXXADQAP-HSZRJFAPSA-N 1 1 486.656 5.284 1 30 JKEFMO COc1ccc(C#Cc2ccc(F)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027719118 563050121 /nfs/dbraw/zinc/05/01/21/563050121.db2.gz FEDZADTVMMVUDG-OAQYLSRUSA-N 1 1 461.577 5.357 1 30 JKEFMO CCCC[N@@H+](CCc1ccc(OC)c(OC)c1)[C@@H](C)Cc1cc(OC)ccc1C#Cc1ccccc1 ZINC000027723064 563050367 /nfs/dbraw/zinc/05/03/67/563050367.db2.gz MWQGDOSEWQWPLX-VWLOTQADSA-N 1 1 485.668 6.388 1 30 JKEFMO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@@H+](C)CCc2cccc(Cl)c2Cl)c1 ZINC000027725323 563050488 /nfs/dbraw/zinc/05/04/88/563050488.db2.gz NQFBYTKOIYSFMD-HXUWFJFHSA-N 1 1 452.425 6.507 1 30 JKEFMO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(Cl)c(Cl)c2)c1 ZINC000027729010 563050576 /nfs/dbraw/zinc/05/05/76/563050576.db2.gz NZKUWWPTVYTFEI-FQEVSTJZSA-N 1 1 452.425 6.507 1 30 JKEFMO O=C(C=NNc1ccc(F)c(Cl)c1)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028356741 563061399 /nfs/dbraw/zinc/06/13/99/563061399.db2.gz HQYQJAXTUDIRQB-WCMJOSRZSA-N 1 1 490.410 6.257 1 30 JKEFMO O=C(C=NNc1ccc(F)cc1F)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028373771 563062505 /nfs/dbraw/zinc/06/25/05/563062505.db2.gz RHLGFHAGRFOIFD-WCMJOSRZSA-N 1 1 473.955 5.743 1 30 JKEFMO C=C(C)CC[N@@H+]1[C@@H]2CC[C@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(C(C)=O)c1)C2 ZINC000028383113 563063019 /nfs/dbraw/zinc/06/30/19/563063019.db2.gz BNEJMAVUXISIQN-HNRBIFIRSA-N 1 1 456.630 6.034 1 30 JKEFMO CC(C)(C)c1ccc(NN=CC(=O)NCCCCCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000028382590 563063031 /nfs/dbraw/zinc/06/30/31/563063031.db2.gz HDOPBLSOWRGVRA-FMFFXOCNSA-N 1 1 494.083 6.762 1 30 JKEFMO Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(/C=C/C(=O)c3ccccc3CN(C)C)c2)c1 ZINC000028466463 563065026 /nfs/dbraw/zinc/06/50/26/563065026.db2.gz HUSFTOFEGDSQBB-ACCUITESSA-N 1 1 456.630 5.869 1 30 JKEFMO C[C@H]1CCC[N@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649850 563073658 /nfs/dbraw/zinc/07/36/58/563073658.db2.gz MREHXEUMQYTOBY-DQTFBVGBSA-N 1 1 495.042 6.179 1 30 JKEFMO COc1ccc([C@@](C#N)(CC#CC[N@@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000029408985 563103014 /nfs/dbraw/zinc/10/30/14/563103014.db2.gz SGCGOFLHXMRAON-JGCGQSQUSA-N 1 1 478.636 6.259 1 30 JKEFMO CCC[C@@](C#N)(CCC[N@@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000032274538 563109670 /nfs/dbraw/zinc/10/96/70/563109670.db2.gz ANIBQGFJJVLYNS-MHZLTWQESA-N 1 1 454.611 5.237 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3ccc(F)c4ccccc34)CC1)CC2 ZINC000035802683 563120449 /nfs/dbraw/zinc/12/04/49/563120449.db2.gz WEFTWELGBUDFFL-GXDHUFHOSA-N 1 1 495.642 6.030 1 30 JKEFMO C=CC[N@@H+]1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1 ZINC000036093280 563122177 /nfs/dbraw/zinc/12/21/77/563122177.db2.gz UHVITKONHRHSFJ-FIPFOOKPSA-N 1 1 493.623 5.642 1 30 JKEFMO Cc1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CC[C@H](C1)[C@H]34)C(=[NH+]C(C)(C)CC(C)(C)C)N2 ZINC000038143079 563131536 /nfs/dbraw/zinc/13/15/36/563131536.db2.gz BBXIMALCOFNHDD-SKNOTJSVSA-N 1 1 450.671 5.914 3 30 JKEFMO CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/O[C@@H](C)CN1CCCCc3nc(C)c(C)cc31)C2 ZINC000038797116 563135452 /nfs/dbraw/zinc/13/54/52/563135452.db2.gz ONWRSYTXRMDGJN-SNZJCPOJSA-N 1 1 491.724 5.590 1 30 JKEFMO CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/O[C@@H](C)CN1CCCc3nc(C)c(C)cc31)C2 ZINC000038797118 563135480 /nfs/dbraw/zinc/13/54/80/563135480.db2.gz IWIZMRVPDAFHDC-BVHMBLIXSA-N 1 1 477.697 5.200 1 30 JKEFMO Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCC[NH+]5CCN(C)CC5)c(C)cc43)sc2c1 ZINC000040409448 563140553 /nfs/dbraw/zinc/14/05/53/563140553.db2.gz KEVHVTUNSXEPEA-UHFFFAOYSA-N 1 1 486.645 5.093 1 30 JKEFMO C[N@H+]1C[C@H](c2ccccc2)[C@]2(CCC/C(=C\c3ccccc3)C2=O)[C@@]12c1cccc3cccc(c13)C2=O ZINC000040422097 563141778 /nfs/dbraw/zinc/14/17/78/563141778.db2.gz YQZLKWSBUMZDDS-SIXCJEIGSA-N 1 1 483.611 6.784 1 30 JKEFMO C#Cc1ccc2cc(C(=O)NCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1 ZINC000040584237 563146660 /nfs/dbraw/zinc/14/66/60/563146660.db2.gz NALHLXHZPAAROU-UHFFFAOYSA-N 1 1 486.468 5.522 1 30 JKEFMO O=C1S/C(=N\c2ccccc2Cl)N(CCCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000040881064 563152915 /nfs/dbraw/zinc/15/29/15/563152915.db2.gz FCTXSEMBMMUDFB-QLYXXIJNSA-N 1 1 459.358 5.133 1 30 JKEFMO COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H]([NH3+])[C@@H]([NH3+])C[C@@]34C)[C@@H]2C1 ZINC000042852109 563162877 /nfs/dbraw/zinc/16/28/77/563162877.db2.gz DOUBNMRZSZRETR-CVIIYDQSSA-N 1 1 498.752 5.405 1 30 JKEFMO COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H]([NH3+])[C@@H](N)C[C@@]34C)[C@@H]2C1 ZINC000042852109 563162878 /nfs/dbraw/zinc/16/28/78/563162878.db2.gz DOUBNMRZSZRETR-CVIIYDQSSA-N 1 1 498.752 5.405 1 30 JKEFMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H]([C@H](C)c2ccccc2)[NH2+]1 ZINC000042890023 563163449 /nfs/dbraw/zinc/16/34/49/563163449.db2.gz XXFCDSBFWQIIMF-MAARLIENSA-N 1 1 460.772 7.419 1 30 JKEFMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H]([C@@H](C)c2ccccc2)[NH2+]1 ZINC000042890014 563163474 /nfs/dbraw/zinc/16/34/74/563163474.db2.gz XXFCDSBFWQIIMF-GYGTVUFYSA-N 1 1 460.772 7.419 1 30 JKEFMO CCCCCCCCCCCCCC[N@@H+](CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043574799 563170538 /nfs/dbraw/zinc/17/05/38/563170538.db2.gz VLXCVCBNOBWEND-RSFKBIFASA-N 1 1 499.733 5.378 1 30 JKEFMO CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]([NH3+])CC(C)C ZINC000044360662 563172264 /nfs/dbraw/zinc/17/22/64/563172264.db2.gz GIETWVLMMDTRGZ-CQJMVLFOSA-N 1 1 467.735 7.095 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3nc4ccccc4s3)CC1)CC2 ZINC000045168693 563173840 /nfs/dbraw/zinc/17/38/40/563173840.db2.gz WICRDOQRDJURED-VAWYXSNFSA-N 1 1 484.669 5.347 1 30 JKEFMO Cc1cccc2nc(-c3cccc(-c4cccc(C[NH+]5CCN(c6ccc(C#N)cn6)CC5)c4)c3)[nH]c21 ZINC000045189918 563175400 /nfs/dbraw/zinc/17/54/00/563175400.db2.gz BQOYTELCLIHHET-UHFFFAOYSA-N 1 1 484.607 5.794 1 30 JKEFMO CC(C)c1ccc2[nH]c(C(=O)NC3CCC([N@H+]4CCCc5ccc(C#N)cc5C4)CC3)cc2c1 ZINC000045190873 563175707 /nfs/dbraw/zinc/17/57/07/563175707.db2.gz CJEAGCWGMBJROR-UHFFFAOYSA-N 1 1 454.618 5.652 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3cc4cccc(Cl)c4[nH]3)CC1)CC2 ZINC000045192235 563176159 /nfs/dbraw/zinc/17/61/59/563176159.db2.gz UBKRSTAXBGMAFF-UHFFFAOYSA-N 1 1 475.036 5.472 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3cccc(-c4ccc(F)cc4)c3)CC1)CC2 ZINC000045195403 563177412 /nfs/dbraw/zinc/17/74/12/563177412.db2.gz VUWRAEIFORGGEZ-UHFFFAOYSA-N 1 1 495.642 6.144 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@H+](CCCn1c3cnccc3nc1-c1ccc3ccccc3c1)CC2 ZINC000045202716 563179020 /nfs/dbraw/zinc/17/90/20/563179020.db2.gz SPWSADJQRHPLPO-UHFFFAOYSA-N 1 1 457.581 5.614 1 30 JKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)cc3)c2)C1 ZINC000045202964 563179062 /nfs/dbraw/zinc/17/90/62/563179062.db2.gz FBGNVAWWPFAQRL-HSZRJFAPSA-N 1 1 480.612 5.939 1 30 JKEFMO Cc1c[nH]c2ccc(/C=C/C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc12 ZINC000045228606 563180539 /nfs/dbraw/zinc/18/05/39/563180539.db2.gz ZLAJGXWDQDHBOI-IZZDOVSWSA-N 1 1 480.656 5.527 1 30 JKEFMO N#CCCN1CC[NH+](Cc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)CC1 ZINC000045229724 563180928 /nfs/dbraw/zinc/18/09/28/563180928.db2.gz UBWMTECLQRUGFK-UHFFFAOYSA-N 1 1 489.545 5.947 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3ccc4[nH]ccc4c3)CC1)CC2 ZINC000045229627 563180977 /nfs/dbraw/zinc/18/09/77/563180977.db2.gz GUQCYSCRHDVYQX-BJMVGYQFSA-N 1 1 466.629 5.219 1 30 JKEFMO CNc1cc(-c2cccnc2Nc2c(C)ccc3c2cc[nH+]c3Nc2ccc(C#N)cc2)ncn1 ZINC000045258217 563182946 /nfs/dbraw/zinc/18/29/46/563182946.db2.gz APHYPLAMZNZIQK-UHFFFAOYSA-N 1 1 458.529 5.796 1 30 JKEFMO O=C(C=Cc1cccc(F)c1)NC1CCC(CC[N@H+]2CCc3ccc(-c4cnccn4)cc3CC2)CC1 ZINC000045335867 563190161 /nfs/dbraw/zinc/19/01/61/563190161.db2.gz NJXOFKJHZVVRGP-IZZDOVSWSA-N 1 1 498.646 6.302 1 30 JKEFMO C[N@@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000045365960 563193020 /nfs/dbraw/zinc/19/30/20/563193020.db2.gz ZYZSPELNBSUFDD-QQNWGBJXSA-N 1 1 477.626 5.649 1 30 JKEFMO CC[NH+](CC)CCCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O ZINC000045367345 563193245 /nfs/dbraw/zinc/19/32/45/563193245.db2.gz ONIWMBSARCTFME-MWAVMZGNSA-N 1 1 496.695 6.642 1 30 JKEFMO CCCCS(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)[N@H+]1C)c1ccccc1 ZINC000045390872 563195072 /nfs/dbraw/zinc/19/50/72/563195072.db2.gz NLIMEOCXLLFNED-USZFVNFHSA-N 1 1 457.636 5.390 1 30 JKEFMO CC[NH+](CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O ZINC000045392090 563195148 /nfs/dbraw/zinc/19/51/48/563195148.db2.gz KOYSVHXYWHCRDJ-TURZUDJPSA-N 1 1 468.641 5.862 1 30 JKEFMO O=C(/C=C/c1ccc(C[N@H+]2CCC[C@@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)c(F)c1)NO ZINC000049068915 563201034 /nfs/dbraw/zinc/20/10/34/563201034.db2.gz WACGNBTYNJLDBB-SERSOLAASA-N 1 1 469.560 5.872 1 30 JKEFMO CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCC[N@@H+](Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1 ZINC000049087918 563201636 /nfs/dbraw/zinc/20/16/36/563201636.db2.gz SARLJYCGRBSBIR-VSFZPWCASA-N 1 1 466.025 6.017 1 30 JKEFMO CCCCCCCC[C@@H](O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000049775512 563203534 /nfs/dbraw/zinc/20/35/34/563203534.db2.gz WVVBOYLUIZSAQG-CPBNMZIRSA-N 1 1 467.738 7.035 1 30 JKEFMO CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)[N@@H+](C)Cc1ccccc1 ZINC000049777116 563203565 /nfs/dbraw/zinc/20/35/65/563203565.db2.gz CXERAUPCOHRKQP-HKBQPEDESA-N 1 1 494.764 9.011 1 30 JKEFMO O=C(Nc1ccccc1)O/N=C(/[C@H](C[N@H+]1CCc2ccccc2C1)C1CCCCC1)C1CCCCC1 ZINC000058534191 563206930 /nfs/dbraw/zinc/20/69/30/563206930.db2.gz NLODKTVSVGPPGJ-IJONZHQUSA-N 1 1 487.688 7.426 1 30 JKEFMO CCCC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2ccc(N)[nH+]c2)CCCC1 ZINC000085630720 560068081 /nfs/dbraw/zinc/06/80/81/560068081.db2.gz VBENBPTUBXTITJ-MDZDMXLPSA-N 1 1 478.633 6.041 1 30 biogenic,in-vitro JKEFMO CC[N@H+]1CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000001635910 562922063 /nfs/dbraw/zinc/92/20/63/562922063.db2.gz YRBWBEXXOCPDNK-WULZKAPGSA-N 1 1 499.265 6.669 1 30 JKEFMO C/C(CCN1CCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1 ZINC000003965290 562931244 /nfs/dbraw/zinc/93/12/44/562931244.db2.gz PLAZZAQWDRXPTP-DPBBQRGUSA-N 1 1 460.622 6.575 1 30 JKEFMO C[N@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)Nc4cccc5ccccc54)CC3)cc12 ZINC000013553521 562973336 /nfs/dbraw/zinc/97/33/36/562973336.db2.gz MQMLFEKZQFBZKO-RUZDIDTESA-N 1 1 480.681 6.664 1 30 JKEFMO COc1ccc([C@@](C#N)(CC#CC[N@@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556982 562973899 /nfs/dbraw/zinc/97/38/99/562973899.db2.gz GYLVSVBZHCMQES-WJOKGBTCSA-N 1 1 464.609 6.216 1 30 JKEFMO Cc1[nH+]cc([C@@H](OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2ccc(C#N)cc2)n1C ZINC000013559211 562974667 /nfs/dbraw/zinc/97/46/67/562974667.db2.gz WTJPUKFCGJXECG-MHZLTWQESA-N 1 1 452.945 6.098 1 30 JKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(CC)(CC)OCc2ccsc2)c1 ZINC000013589233 562977960 /nfs/dbraw/zinc/97/79/60/562977960.db2.gz FYLCPVBRDIIJIF-ZRDIBKRKSA-N 1 1 467.719 7.330 1 30 JKEFMO C=CCNc1nc(N2CCC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650766 562981539 /nfs/dbraw/zinc/98/15/39/562981539.db2.gz DQPLILWRZAFGHQ-UHFFFAOYSA-N 1 1 492.574 5.121 1 30 JKEFMO C=CCNc1nc(NCC=C)[nH+]c(N2CCC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650766 562981540 /nfs/dbraw/zinc/98/15/40/562981540.db2.gz DQPLILWRZAFGHQ-UHFFFAOYSA-N 1 1 492.574 5.121 1 30 JKEFMO COc1ccc(CC[N@@H+](C)[C@@H]2CCC[C@@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000013861384 563002500 /nfs/dbraw/zinc/00/25/00/563002500.db2.gz GGMRORCMNUZGCM-OQYYAWADSA-N 1 1 494.676 5.872 1 30 JKEFMO CCCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(=O)ccoc3c2)c1 ZINC000014947442 563006858 /nfs/dbraw/zinc/00/68/58/563006858.db2.gz WXDDXVCVTMPRSH-UHFFFAOYSA-N 1 1 480.605 5.753 1 30 JKEFMO Cc1[nH]c(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c(C)[nH+]1 ZINC000014977465 563010631 /nfs/dbraw/zinc/01/06/31/563010631.db2.gz GNHATMYSTQLMPW-UHFFFAOYSA-N 1 1 455.324 6.248 1 30 JKEFMO CN(C)CCC/[NH+]=C1\C[C@@H](c2ccccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083445 563039073 /nfs/dbraw/zinc/03/90/73/563039073.db2.gz OYABROKXSDYMPR-BJADGWIFSA-N 1 1 458.389 5.016 1 30 JKEFMO C[NH+](C)CCC/N=C1\C[C@@H](c2ccccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083445 563039075 /nfs/dbraw/zinc/03/90/75/563039075.db2.gz OYABROKXSDYMPR-BJADGWIFSA-N 1 1 458.389 5.016 1 30 JKEFMO C[C@@H](C/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C ZINC000027100942 563039935 /nfs/dbraw/zinc/03/99/35/563039935.db2.gz CCANBUNTBQGCPA-PICCVOQOSA-N 1 1 491.941 5.380 1 30 JKEFMO COc1ccc(C#Cc2ccc(SC)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704544 563049425 /nfs/dbraw/zinc/04/94/25/563049425.db2.gz HNGJUZFTYGXOBW-JOCHJYFZSA-N 1 1 489.681 5.940 1 30 JKEFMO COc1ccc(C#Cc2ccc(F)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027719123 563050158 /nfs/dbraw/zinc/05/01/58/563050158.db2.gz FEDZADTVMMVUDG-NRFANRHFSA-N 1 1 461.577 5.357 1 30 JKEFMO C[C@@H]1CCC[N@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649845 563073633 /nfs/dbraw/zinc/07/36/33/563073633.db2.gz MREHXEUMQYTOBY-DHROAJCRSA-N 1 1 495.042 6.179 1 30 JKEFMO COc1ccc([C@](C#N)(CC#CC[N@@H+](C)Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000029411458 563103316 /nfs/dbraw/zinc/10/33/16/563103316.db2.gz BARLBUQOAJUJJU-XIFFEERXSA-N 1 1 490.647 6.953 1 30 JKEFMO N#Cc1cnc2nc(Nc3ccc(C[NH+]4CCOCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1 ZINC000035922722 563121276 /nfs/dbraw/zinc/12/12/76/563121276.db2.gz HMWRQIVHXHHHHW-UHFFFAOYSA-N 1 1 494.983 5.675 1 30 JKEFMO CCCCCCCCCCn1cc2c(n1)Nc1ccc(Cl)cc1N=C2N1CC[NH+](C)CC1 ZINC000036093060 563122104 /nfs/dbraw/zinc/12/21/04/563122104.db2.gz TZKQJTIXILVLND-UHFFFAOYSA-N 1 1 457.066 6.060 1 30 JKEFMO 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470.702 5.961 1 30 JKEFMO CCCCCCCCSC(=Nc1ccccc1)Nc1cccc([C@H]2CN3CCSC3=[NH+]2)c1 ZINC000042784683 563162739 /nfs/dbraw/zinc/16/27/39/563162739.db2.gz RSSITVZZSPQPRF-XMMPIXPASA-N 1 1 466.720 7.339 1 30 JKEFMO CCCCCCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000044247339 563172022 /nfs/dbraw/zinc/17/20/22/563172022.db2.gz GOLXYWIDKOWDCQ-HYJYBNJOSA-N 1 1 458.602 5.133 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3ccc4ccccc4c3)CC1)CC2 ZINC000045188198 563174722 /nfs/dbraw/zinc/17/47/22/563174722.db2.gz CYZJJPOCZHTIRW-NTEUORMPSA-N 1 1 477.652 5.891 1 30 JKEFMO Cc1cc[nH+]c(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)c1 ZINC000045260306 563183142 /nfs/dbraw/zinc/18/31/42/563183142.db2.gz NRMAOUGIIUFNED-YADARESESA-N 1 1 461.009 5.637 1 30 JKEFMO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccccc3)[N@@H+](C)[C@H](c3ccccc3)[C@@H]2C)n1 ZINC000045288628 563184469 /nfs/dbraw/zinc/18/44/69/563184469.db2.gz OKGDVWUSAIIXTR-FQBLBXALSA-N 1 1 462.619 5.471 1 30 JKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)c2)C1 ZINC000045338864 563190852 /nfs/dbraw/zinc/19/08/52/563190852.db2.gz HIOPIGPWANHKSL-QHCPKHFHSA-N 1 1 480.612 5.939 1 30 JKEFMO C[N@@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccs1)c1ccccc1 ZINC000045386056 563194490 /nfs/dbraw/zinc/19/44/90/563194490.db2.gz SSRKNCDKTZOVPB-CUYJMHBOSA-N 1 1 483.655 5.711 1 30 JKEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1CN1CC[NH+](C)CC1 ZINC000049034727 563198554 /nfs/dbraw/zinc/19/85/54/563198554.db2.gz GJIHZDZOVHMYJS-BQYQJAHWSA-N 1 1 462.601 5.404 1 30 JKEFMO O=C(/C=C/c1ccc(C[N@H+]2CCC[C@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)c(F)c1)NO ZINC000049068917 563201046 /nfs/dbraw/zinc/20/10/46/563201046.db2.gz WACGNBTYNJLDBB-JLQMKUNGSA-N 1 1 469.560 5.872 1 30 JKEFMO CCCCCCCCC[C@@H](O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049694440 563203182 /nfs/dbraw/zinc/20/31/82/563203182.db2.gz FMPXAWVIKDQKEF-RAZYKDPGSA-N 1 1 467.738 7.425 1 30 JKEFMO C=CCNC(=O)c1ccc2c(c1)[NH+]=C(/C=C/c1ccccc1)N(CCc1cccc(OC)c1)C2 ZINC000049762882 563203366 /nfs/dbraw/zinc/20/33/66/563203366.db2.gz ZCFSIJOPUFGXBG-NTCAYCPXSA-N 1 1 451.570 5.413 1 30 JKEFMO CCCCCCCC[C@H](O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000049775510 563203562 /nfs/dbraw/zinc/20/35/62/563203562.db2.gz WVVBOYLUIZSAQG-CYPWOGTMSA-N 1 1 467.738 7.035 1 30 JKEFMO Cc1ccc2nc(-c3ccc(C=CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3)[nH]c2c1 ZINC000051028170 563204765 /nfs/dbraw/zinc/20/47/65/563204765.db2.gz OXJIFDHHGHKRSG-UVTDQMKNSA-N 1 1 450.586 6.173 1 30 JKEFMO CCCCCCCCCCCCCCCC(=O)NCC[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000058541797 563207193 /nfs/dbraw/zinc/20/71/93/563207193.db2.gz WBYNNXAAHMFJJC-UHFFFAOYSA-N 1 1 498.756 6.564 1 30 JKEFMO N#Cc1ccc(C[N@@H+]2CC[C@]3(C2)CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)cc1 ZINC000003956145 562930919 /nfs/dbraw/zinc/93/09/19/562930919.db2.gz VXSGEGMHHXCRKM-QHCPKHFHSA-N 1 1 495.467 5.724 1 30 JKEFMO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[N@@H+](C)[C@@H](C)C4)cc23)cnc1-c1ccc(C#N)cc1 ZINC000008461946 562939580 /nfs/dbraw/zinc/93/95/80/562939580.db2.gz KJVHEPKPIATOJU-KDURUIRLSA-N 1 1 497.574 5.595 1 30 JKEFMO N#Cc1ccc(C23CC4(C2)[C@H](C[N@@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000008586119 562940801 /nfs/dbraw/zinc/94/08/01/562940801.db2.gz BPKLOBRKWZLYLU-PRDGSWKRSA-N 1 1 472.676 7.627 3 30 JKEFMO C#CC[N@@H+](CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000013438638 562962685 /nfs/dbraw/zinc/96/26/85/562962685.db2.gz PIHOPECZMJBZBU-HSZRJFAPSA-N 1 1 486.487 5.094 1 30 JKEFMO C#CC[N@H+](CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000013438638 562962686 /nfs/dbraw/zinc/96/26/86/562962686.db2.gz PIHOPECZMJBZBU-HSZRJFAPSA-N 1 1 486.487 5.094 1 30 JKEFMO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Br)cc1 ZINC000013524793 562971299 /nfs/dbraw/zinc/97/12/99/562971299.db2.gz IIRFIXAQIWYYKJ-UHFFFAOYSA-N 1 1 491.451 5.046 1 30 JKEFMO C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(OC)c1 ZINC000013524766 562971373 /nfs/dbraw/zinc/97/13/73/562971373.db2.gz SPTUJAGPUUMZBQ-UHFFFAOYSA-N 1 1 460.412 5.746 1 30 JKEFMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556939 562973847 /nfs/dbraw/zinc/97/38/47/562973847.db2.gz XOFQHOINIBRGLT-WJOKGBTCSA-N 1 1 468.641 6.646 1 30 JKEFMO COc1ccc([C@](C#N)(CCC[N@@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556933 562973875 /nfs/dbraw/zinc/97/38/75/562973875.db2.gz BMRXAJZKAAESID-PMERELPUSA-N 1 1 454.614 6.603 1 30 JKEFMO N#Cc1cccc(-c2ccc(N(CC[N@@H+]3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 ZINC000013648112 562980887 /nfs/dbraw/zinc/98/08/87/562980887.db2.gz WOXBARSAGMGXSF-HSZRJFAPSA-N 1 1 478.955 5.123 1 30 JKEFMO C[N@@H+](CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)Cc1ccccc1 ZINC000013821733 562997742 /nfs/dbraw/zinc/99/77/42/562997742.db2.gz LHTNCYYVWWRUHJ-UHFFFAOYSA-N 1 1 487.734 6.405 1 30 JKEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000019371762 563014987 /nfs/dbraw/zinc/01/49/87/563014987.db2.gz CFWRGFJCHUHGTL-RZIGYZOXSA-N 1 1 463.666 5.284 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000019371762 563014988 /nfs/dbraw/zinc/01/49/88/563014988.db2.gz CFWRGFJCHUHGTL-RZIGYZOXSA-N 1 1 463.666 5.284 1 30 JKEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000019371762 563014989 /nfs/dbraw/zinc/01/49/89/563014989.db2.gz CFWRGFJCHUHGTL-RZIGYZOXSA-N 1 1 463.666 5.284 1 30 JKEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C ZINC000022928117 563018141 /nfs/dbraw/zinc/01/81/41/563018141.db2.gz QJIRJFCKPGNFTF-ULPIOCOXSA-N 1 1 495.667 5.871 1 30 JKEFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@@H](c3cccc(C#N)c3)C2)CC1 ZINC000022935389 563018957 /nfs/dbraw/zinc/01/89/57/563018957.db2.gz KIHMJDSKWULNPW-ISKFKSNPSA-N 1 1 498.046 5.158 1 30 JKEFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2c(C#N)cccc2C1 ZINC000026150690 563022421 /nfs/dbraw/zinc/02/24/21/563022421.db2.gz ZQAMNGCYKZHATK-GDLZYMKVSA-N 1 1 465.641 6.005 1 30 JKEFMO CN(C)CCC/[NH+]=C1\C[C@@H](c2cccc3ccccc32)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098012 563039837 /nfs/dbraw/zinc/03/98/37/563039837.db2.gz GDJSTMKMUDMDQP-NHKAQBEXSA-N 1 1 474.004 5.516 1 30 JKEFMO CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c(Cl)c2s1 ZINC000027186744 563040850 /nfs/dbraw/zinc/04/08/50/563040850.db2.gz PBZXFOCJSXLPFU-UHFFFAOYSA-N 1 1 483.063 5.419 1 30 JKEFMO C[N@@H+](CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)CC1(S)CCCCC1 ZINC000027317846 563042711 /nfs/dbraw/zinc/04/27/11/563042711.db2.gz YKGXFSFGJRCVDS-UHFFFAOYSA-N 1 1 481.489 6.387 1 30 JKEFMO COc1ccc(C#Cc2ccc(C#N)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027657568 563049343 /nfs/dbraw/zinc/04/93/43/563049343.db2.gz AXRIMQKRMWPTBJ-QFIPXVFZSA-N 1 1 468.597 5.089 1 30 JKEFMO COc1ccc(C#Cc2ccccc2)c(CC[C@H](C)[N@@H+](C)CCc2cc(OC)cc(OC)c2)c1 ZINC000027720731 563050251 /nfs/dbraw/zinc/05/02/51/563050251.db2.gz ZCDSVDDFPUIQIR-QHCPKHFHSA-N 1 1 457.614 5.608 1 30 JKEFMO COc1ccc(C#Cc2ccc(C(C)C)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027730462 563050696 /nfs/dbraw/zinc/05/06/96/563050696.db2.gz HYPCIONOMZNRCV-XMMPIXPASA-N 1 1 485.668 6.341 1 30 JKEFMO COc1ccc(C#Cc2ccc(Cl)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027732084 563050787 /nfs/dbraw/zinc/05/07/87/563050787.db2.gz PKPPWCQAAVBIGY-OAQYLSRUSA-N 1 1 478.032 5.871 1 30 JKEFMO C=C(C[NH+]1CCOCC1)[C@@H]1CCC(C)=C[C@@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027865529 563052298 /nfs/dbraw/zinc/05/22/98/563052298.db2.gz WVAPZSFITCWPPV-UIOOFZCWSA-N 1 1 483.649 5.598 1 30 JKEFMO C=CC[N@H+](CCCN(C(=O)/C=C/c1ccccc1)c1ccc2c(c1)N(C(C)=O)CC2)Cc1ccccc1 ZINC000028242795 563058717 /nfs/dbraw/zinc/05/87/17/563058717.db2.gz DVWVVCSNWFLQJF-OBGWFSINSA-N 1 1 493.651 5.720 1 30 JKEFMO O=C(C=NNc1cnc2ccccc2n1)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028377102 563062674 /nfs/dbraw/zinc/06/26/74/563062674.db2.gz CYXAFEMBCOPKTE-KCSSXMTESA-N 1 1 490.011 5.408 1 30 JKEFMO CCOc1cccc(-c2cc(C#N)ccc2C[N@@H+](C)Cc2cncn2Cc2ccc(C#N)cc2)c1 ZINC000028386879 563063335 /nfs/dbraw/zinc/06/33/35/563063335.db2.gz DGTSSSGHGKXRIS-UHFFFAOYSA-N 1 1 461.569 5.372 1 30 JKEFMO COc1ccc(C(=O)/C=C/c2cc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[NH+](C)CC2)c(F)c1 ZINC000028474109 563065690 /nfs/dbraw/zinc/06/56/90/563065690.db2.gz RQDAYLIIOUSJAS-YRNVUSSQSA-N 1 1 498.520 6.168 1 30 JKEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)Cc2cccs2)c1 ZINC000028765346 563078610 /nfs/dbraw/zinc/07/86/10/563078610.db2.gz PFXWEANFKZMMHE-VQHVLOKHSA-N 1 1 488.719 5.016 1 30 JKEFMO N#Cc1ccc(Cn2cncc2CN2CCC[N@H+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000028951592 563087235 /nfs/dbraw/zinc/08/72/35/563087235.db2.gz HMPHPOPMNDWMRM-UHFFFAOYSA-N 1 1 487.651 5.199 1 30 JKEFMO N#Cc1cnc2ccc(-c3cccc(C[NH+]4CCOCC4)c3)cc2c1N[C@@H]1C[C@H]1c1ccccc1 ZINC000028952928 563087829 /nfs/dbraw/zinc/08/78/29/563087829.db2.gz ZSFBXECHPWLXOZ-LITSAYRRSA-N 1 1 460.581 5.574 1 30 JKEFMO CC1=C(CCCCCC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)c2ccccc2C1=O ZINC000029135280 563098133 /nfs/dbraw/zinc/09/81/33/563098133.db2.gz LZJPEVZJKRUOAM-UHFFFAOYSA-N 1 1 490.003 5.763 1 30 JKEFMO COc1ccc([C@](C#N)(CC#CC[N@@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000029408982 563102991 /nfs/dbraw/zinc/10/29/91/563102991.db2.gz SGCGOFLHXMRAON-YTTGMZPUSA-N 1 1 478.636 6.259 1 30 JKEFMO CCC[C@](C#N)(CCC[N@@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000032274536 563109648 /nfs/dbraw/zinc/10/96/48/563109648.db2.gz ANIBQGFJJVLYNS-HHHXNRCGSA-N 1 1 454.611 5.237 1 30 JKEFMO C[C@@H](O[C@H]1CCn2cc[nH+]c2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036126685 563122542 /nfs/dbraw/zinc/12/25/42/563122542.db2.gz YDFGWCGWYBPBRC-IFZYUDKTSA-N 1 1 486.431 6.936 1 30 JKEFMO Cc1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CCC[C@H](C1)[C@H]34)C(=[NH+]C(C)(C)CC(C)(C)C)N2 ZINC000036383068 563128273 /nfs/dbraw/zinc/12/82/73/563128273.db2.gz LWZFYJHYNPKEAN-YVHTVYCOSA-N 1 1 464.698 6.304 3 30 JKEFMO CC[N@H+](CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040395711 563139375 /nfs/dbraw/zinc/13/93/75/563139375.db2.gz YKESVEXHXUOVQS-UHFFFAOYSA-N 1 1 488.835 5.411 1 30 JKEFMO CCCCCCCCSC(=Nc1ccccc1)Nc1cccc([C@@H]2CN3CCSC3=[NH+]2)c1 ZINC000042784682 563162722 /nfs/dbraw/zinc/16/27/22/563162722.db2.gz RSSITVZZSPQPRF-DEOSSOPVSA-N 1 1 466.720 7.339 1 30 JKEFMO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@@H](C)c2ccccc2)[NH2+]1 ZINC000042890019 563163492 /nfs/dbraw/zinc/16/34/92/563163492.db2.gz XXFCDSBFWQIIMF-MPYJOUPCSA-N 1 1 460.772 7.419 1 30 JKEFMO CCCCCCCCCCCC[C@@H](O)C[NH+]1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000043226541 563168919 /nfs/dbraw/zinc/16/89/19/563168919.db2.gz KDIHVFKNKZYJKN-SSEXGKCCSA-N 1 1 490.776 7.164 1 30 JKEFMO Cc1cc2cc(/C=C/C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH]1 ZINC000045188654 563174922 /nfs/dbraw/zinc/17/49/22/563174922.db2.gz MVTUOYFGFVZLOI-IZZDOVSWSA-N 1 1 480.656 5.527 1 30 JKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)C1 ZINC000045194812 563177306 /nfs/dbraw/zinc/17/73/06/563177306.db2.gz FPNOQYOZYZKIEU-QHCPKHFHSA-N 1 1 480.612 5.939 1 30 JKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)cc3)c2)C1 ZINC000045202962 563179164 /nfs/dbraw/zinc/17/91/64/563179164.db2.gz FBGNVAWWPFAQRL-QHCPKHFHSA-N 1 1 480.612 5.939 1 30 JKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)C1 ZINC000045211154 563179665 /nfs/dbraw/zinc/17/96/65/563179665.db2.gz XIWNMJBMNLHULS-OAQYLSRUSA-N 1 1 484.575 5.770 1 30 JKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)s3)c2)C1 ZINC000045227394 563180068 /nfs/dbraw/zinc/18/00/68/563180068.db2.gz IAFGZTUCIVBFIE-OAQYLSRUSA-N 1 1 486.641 6.001 1 30 JKEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3ccc(-c4ccccc4)s3)CC1)CC2 ZINC000045227770 563180162 /nfs/dbraw/zinc/18/01/62/563180162.db2.gz YAGNLOPREIKUPB-UHFFFAOYSA-N 1 1 483.681 6.066 1 30 JKEFMO C#Cc1cccc(Nc2[nH+]ccc3c2ccc(C)c3Nc2ncccc2-c2cc(NC)ncn2)c1 ZINC000045261459 563183284 /nfs/dbraw/zinc/18/32/84/563183284.db2.gz AAAXBDFZRXKRPL-UHFFFAOYSA-N 1 1 457.541 5.905 1 30 JKEFMO Cn1c(/C=C/C(=O)NC2CCC(CC[N@H+]3CCc4ccc(C#N)cc4CC3)CC2)cc2ccccc21 ZINC000045324486 563189191 /nfs/dbraw/zinc/18/91/91/563189191.db2.gz KQXQFIBLBTYKPL-OUKQBFOZSA-N 1 1 480.656 5.229 1 30 JKEFMO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)C1 ZINC000045334656 563189639 /nfs/dbraw/zinc/18/96/39/563189639.db2.gz HJUZMEANYYFXEX-NRFANRHFSA-N 1 1 484.575 5.770 1 30 JKEFMO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)c2)C1 ZINC000045338866 563190842 /nfs/dbraw/zinc/19/08/42/563190842.db2.gz HIOPIGPWANHKSL-HSZRJFAPSA-N 1 1 480.612 5.939 1 30 JKEFMO CC[NH+](CC)CCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 ZINC000045358028 563192696 /nfs/dbraw/zinc/19/26/96/563192696.db2.gz GQLKHPYCDIKTKU-ZTKZIYFRSA-N 1 1 482.668 6.252 1 30 JKEFMO C[N@@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)Cc1ccccc1)c1ccccc1 ZINC000045390946 563195082 /nfs/dbraw/zinc/19/50/82/563195082.db2.gz PPMNSHBRYCRZHM-XQFUHLNNSA-N 1 1 491.653 5.790 1 30 JKEFMO CCCCCCCCCCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000049775425 563203536 /nfs/dbraw/zinc/20/35/36/563203536.db2.gz NMBRVQFJGSDIBO-FAOMPSFFSA-N 1 1 451.739 8.065 1 30 JKEFMO C=C[C@H]1CN2CCc3c4cc(O)ccc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000058575611 563207634 /nfs/dbraw/zinc/20/76/34/563207634.db2.gz QYONROBEKPAESK-HVYZTVOGSA-N 1 1 466.629 5.695 1 30 JKEFMO