smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102717064 130263308 /nfs/dbraw/zinc/26/33/08/130263308.db2.gz WMWPJYVMYQVRNI-ZHHPLPSFSA-N 1 1 479.964 4.836 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305012 518300322 /nfs/dbraw/zinc/30/03/22/518300322.db2.gz SVIKMNLXHIGXAY-NRFANRHFSA-N 1 1 465.981 4.508 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304935 518302356 /nfs/dbraw/zinc/30/23/56/518302356.db2.gz DAVCVTCWLMFZMP-VWLOTQADSA-N 1 1 459.590 4.504 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C(C)C ZINC000036309461 518712772 /nfs/dbraw/zinc/71/27/72/518712772.db2.gz VPARBBWJDMNOEN-ZJSXRUAMSA-N 1 1 456.652 4.599 50 30 JJEAMO C=CC[NH+](CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)[C@@H](OC)c1ccccc1 ZINC000011786977 518770090 /nfs/dbraw/zinc/77/00/90/518770090.db2.gz SLVVNPWLDANBIJ-NRFANRHFSA-N 1 1 465.575 4.583 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305972 518986161 /nfs/dbraw/zinc/98/61/61/518986161.db2.gz HOASLPBKWYPBFU-QHCPKHFHSA-N 1 1 479.621 4.910 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000036306841 518986784 /nfs/dbraw/zinc/98/67/84/518986784.db2.gz VOBLLEBQDQYVLJ-XZOQPEGZSA-N 1 1 495.595 4.563 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303875 518986959 /nfs/dbraw/zinc/98/69/59/518986959.db2.gz WKNNRXPOXYPVEO-QHCPKHFHSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303875 518986965 /nfs/dbraw/zinc/98/69/65/518986965.db2.gz WKNNRXPOXYPVEO-QHCPKHFHSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000036303015 518988494 /nfs/dbraw/zinc/98/84/94/518988494.db2.gz WYRWFBMOCZCYLH-AHWVRZQESA-N 1 1 491.632 4.772 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000036303015 518988501 /nfs/dbraw/zinc/98/85/01/518988501.db2.gz WYRWFBMOCZCYLH-AHWVRZQESA-N 1 1 491.632 4.772 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302605 518989561 /nfs/dbraw/zinc/98/95/61/518989561.db2.gz HCUOAHJTAOIDFP-QHCPKHFHSA-N 1 1 477.605 4.764 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302605 518989567 /nfs/dbraw/zinc/98/95/67/518989567.db2.gz HCUOAHJTAOIDFP-QHCPKHFHSA-N 1 1 477.605 4.764 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304563 518991597 /nfs/dbraw/zinc/99/15/97/518991597.db2.gz UITKBEOPXAIZRU-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305301 518993210 /nfs/dbraw/zinc/99/32/10/518993210.db2.gz SRFJYISKCDXCBH-HSZRJFAPSA-N 1 1 479.621 4.910 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346362 518993999 /nfs/dbraw/zinc/99/39/99/518993999.db2.gz PWNOWYGKZDZVNX-HSZRJFAPSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346362 518994005 /nfs/dbraw/zinc/99/40/05/518994005.db2.gz PWNOWYGKZDZVNX-HSZRJFAPSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305711 518994416 /nfs/dbraw/zinc/99/44/16/518994416.db2.gz GZDZLJSNCNKVFO-HSZRJFAPSA-N 1 1 479.621 4.910 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(C)C ZINC000036306787 518994637 /nfs/dbraw/zinc/99/46/37/518994637.db2.gz WZAXNWUDWWHSCD-OAQYLSRUSA-N 1 1 453.558 4.792 50 30 JJEAMO C=CC[C@](O)(c1ccc(Br)cc1)[C@H](C[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000020868692 519120852 /nfs/dbraw/zinc/12/08/52/519120852.db2.gz IRJSMUDZTVNPGC-YADHBBJMSA-N 1 1 450.804 4.982 50 30 JJEAMO C=CCn1c(SCC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 ZINC000023053389 519202518 /nfs/dbraw/zinc/20/25/18/519202518.db2.gz KNIVAFSMHWEJJN-IBGZPJMESA-N 1 1 482.053 4.782 50 30 JJEAMO CCCC[N@H+](CC)CCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1 ZINC000015961445 520474572 /nfs/dbraw/zinc/47/45/72/520474572.db2.gz UHQWWXMFPSGPEU-UHFFFAOYSA-N 1 1 470.731 4.895 50 30 JJEAMO CCCC[N@@H+](CC)CCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1 ZINC000015961445 520474587 /nfs/dbraw/zinc/47/45/87/520474587.db2.gz UHQWWXMFPSGPEU-UHFFFAOYSA-N 1 1 470.731 4.895 50 30 JJEAMO CCOc1ccc(C[N@H+](CC)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1OC ZINC000014813600 520965814 /nfs/dbraw/zinc/96/58/14/520965814.db2.gz IOUAQUTVNIXMTM-UHFFFAOYSA-N 1 1 474.605 4.893 50 30 JJEAMO CCOc1ccc(C[N@@H+](CC)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1OC ZINC000014813600 520965821 /nfs/dbraw/zinc/96/58/21/520965821.db2.gz IOUAQUTVNIXMTM-UHFFFAOYSA-N 1 1 474.605 4.893 50 30 JJEAMO CCC[C@H](C)C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672968 520994447 /nfs/dbraw/zinc/99/44/47/520994447.db2.gz GPURDRPHBHGNAK-OUTSHDOLSA-N 1 1 488.676 4.997 50 30 JJEAMO CCC(CC)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022673587 521490678 /nfs/dbraw/zinc/49/06/78/521490678.db2.gz HZZBPRCOHJZHAJ-GDLZYMKVSA-N 1 1 488.676 4.997 50 30 JJEAMO CCC[NH+](CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1 ZINC000015961474 521642739 /nfs/dbraw/zinc/64/27/39/521642739.db2.gz JOWHAUBDIRDYTL-UHFFFAOYSA-N 1 1 470.731 4.895 50 30 JJEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000096279786 534845938 /nfs/dbraw/zinc/84/59/38/534845938.db2.gz PZGFRWRUPYPZTO-NRFANRHFSA-N 1 1 466.409 4.795 50 30 JJEAMO Cc1ccc(-c2csc(NC(=O)CSc3nc4c(cc3C#N)C[N@@H+](C(C)C)CC4)n2)cc1 ZINC000033317823 525782217 /nfs/dbraw/zinc/78/22/17/525782217.db2.gz RGNYKIDKRLSKGS-UHFFFAOYSA-N 1 1 463.632 4.883 50 30 JJEAMO CCC(=C(O)NC(NCCc1c[nH]c2cc(OC)ccc12)=[NH+]c1nc(C)cc(C)n1)c1ccccc1 ZINC000008758377 554660269 /nfs/dbraw/zinc/66/02/69/554660269.db2.gz WELXLVQYVVGYTG-QHCPKHFHSA-N 1 1 484.604 4.904 50 30 JJEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)CC2)cc1 ZINC000025621185 556228127 /nfs/dbraw/zinc/22/81/27/556228127.db2.gz NXBVNAZADHZGNF-UHFFFAOYSA-N 1 1 487.913 4.764 50 30 JJEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)CC2)cc1 ZINC000025621185 556228131 /nfs/dbraw/zinc/22/81/31/556228131.db2.gz NXBVNAZADHZGNF-UHFFFAOYSA-N 1 1 487.913 4.764 50 30 JJEAMO COc1ccc(C[NH+]2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCCC4)CC2)cc1F ZINC000025783661 556235325 /nfs/dbraw/zinc/23/53/25/556235325.db2.gz DJCSWYDIYNQWHI-UHFFFAOYSA-N 1 1 469.564 4.708 50 30 JJEAMO C[N@H+](CC(=O)NC1(C#N)CCCC1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000013108458 556305889 /nfs/dbraw/zinc/30/58/89/556305889.db2.gz WORULNJAUJTAGL-UHFFFAOYSA-N 1 1 461.997 4.636 50 30 JJEAMO C[N@@H+](CC(=O)NC1(C#N)CCCC1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000013108458 556305896 /nfs/dbraw/zinc/30/58/96/556305896.db2.gz WORULNJAUJTAGL-UHFFFAOYSA-N 1 1 461.997 4.636 50 30 JJEAMO O=C1Nc2ccc(Br)cc2/C1=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019805803 556379518 /nfs/dbraw/zinc/37/95/18/556379518.db2.gz IDSJELNTQWGFEM-UHFFFAOYSA-N 1 1 475.390 4.513 50 30 JJEAMO CCCC[N@@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430692 562939234 /nfs/dbraw/zinc/93/92/34/562939234.db2.gz XKWCTPCDMGHMSE-SDNYCIMKSA-N 1 1 450.579 4.647 50 30 JJEAMO O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000095346331 569722471 /nfs/dbraw/zinc/72/24/71/569722471.db2.gz YCEGERCLJGSBRU-GDWJVWIDSA-N 1 1 494.517 4.828 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccc(F)cc1 ZINC000036312946 569760449 /nfs/dbraw/zinc/76/04/49/569760449.db2.gz MDUDCYKJMXEIEG-XMMPIXPASA-N 1 1 465.569 4.647 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccc(F)cc1 ZINC000036312946 569760450 /nfs/dbraw/zinc/76/04/50/569760450.db2.gz MDUDCYKJMXEIEG-XMMPIXPASA-N 1 1 465.569 4.647 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316018 569762040 /nfs/dbraw/zinc/76/20/40/569762040.db2.gz RFTWDLUTNPUVGP-DEOSSOPVSA-N 1 1 485.584 4.794 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316018 569762041 /nfs/dbraw/zinc/76/20/41/569762041.db2.gz RFTWDLUTNPUVGP-DEOSSOPVSA-N 1 1 485.584 4.794 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316494 569762971 /nfs/dbraw/zinc/76/29/71/569762971.db2.gz OGSIYQVHXPLKIN-QHCPKHFHSA-N 1 1 477.580 4.589 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036316495 569763188 /nfs/dbraw/zinc/76/31/88/569763188.db2.gz OGSIYQVHXPLKIN-HSZRJFAPSA-N 1 1 477.580 4.589 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342047 569765315 /nfs/dbraw/zinc/76/53/15/569765315.db2.gz HVJDLDFSGUJODS-QHCPKHFHSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342047 569765317 /nfs/dbraw/zinc/76/53/17/569765317.db2.gz HVJDLDFSGUJODS-QHCPKHFHSA-N 1 1 453.558 4.888 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342035 569765385 /nfs/dbraw/zinc/76/53/85/569765385.db2.gz ZOHXKVKRJZBEGS-XMMPIXPASA-N 1 1 465.569 4.581 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036342088 569765442 /nfs/dbraw/zinc/76/54/42/569765442.db2.gz JVUBZHCVJYCPKI-QHCPKHFHSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036342088 569765443 /nfs/dbraw/zinc/76/54/43/569765443.db2.gz JVUBZHCVJYCPKI-QHCPKHFHSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346069 569768790 /nfs/dbraw/zinc/76/87/90/569768790.db2.gz PYBHEYCBYWYESP-QFIPXVFZSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346203 569769237 /nfs/dbraw/zinc/76/92/37/569769237.db2.gz VBYRAIUWCBGBRF-BDYUSTAISA-N 1 1 491.632 4.826 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346203 569769239 /nfs/dbraw/zinc/76/92/39/569769239.db2.gz VBYRAIUWCBGBRF-BDYUSTAISA-N 1 1 491.632 4.826 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346389 569769710 /nfs/dbraw/zinc/76/97/10/569769710.db2.gz ITKSKTVKPSWCBH-HSZRJFAPSA-N 1 1 453.558 4.888 50 30 JJEAMO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102863016 569825287 /nfs/dbraw/zinc/82/52/87/569825287.db2.gz XWOKJAZDUXXTLD-YDJIHCHBSA-N 1 1 456.329 4.702 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000105003821 569849479 /nfs/dbraw/zinc/84/94/79/569849479.db2.gz FFLUEWPFTMCFEA-ZJSXRUAMSA-N 1 1 456.652 4.600 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000105005097 569849844 /nfs/dbraw/zinc/84/98/44/569849844.db2.gz PBEBVHTWVVKQFJ-HOFKKMOUSA-N 1 1 468.663 4.519 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000105012829 569851234 /nfs/dbraw/zinc/85/12/34/569851234.db2.gz YCCMLHVSHHGWLB-RCZVLFRGSA-N 1 1 461.606 4.893 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000230112195 570045016 /nfs/dbraw/zinc/04/50/16/570045016.db2.gz VIZBSGBYERJYNW-SQHAQQRYSA-N 1 1 470.679 4.846 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280464 570061833 /nfs/dbraw/zinc/06/18/33/570061833.db2.gz RMTVATQYHGUXJV-ILBGXUMGSA-N 1 1 495.595 4.563 50 30 JJEAMO CN(C)c1ccc(C=[NH+]Nc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc1 ZINC000252642881 570090721 /nfs/dbraw/zinc/09/07/21/570090721.db2.gz ZQCXLTOQQVLUSN-UHFFFAOYSA-N 1 1 457.603 4.897 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303774 518309767 /nfs/dbraw/zinc/30/97/67/518309767.db2.gz UFARVVXEEXOBGO-HSZRJFAPSA-N 1 1 465.981 4.602 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303774 518309771 /nfs/dbraw/zinc/30/97/71/518309771.db2.gz UFARVVXEEXOBGO-HSZRJFAPSA-N 1 1 465.981 4.602 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306381 518312398 /nfs/dbraw/zinc/31/23/98/518312398.db2.gz DOQRPODKQQZTIP-XMMPIXPASA-N 1 1 485.584 4.794 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306381 518312404 /nfs/dbraw/zinc/31/24/04/518312404.db2.gz DOQRPODKQQZTIP-XMMPIXPASA-N 1 1 485.584 4.794 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306762 518313349 /nfs/dbraw/zinc/31/33/49/518313349.db2.gz RRBHQGWUQZAAJC-JOCHJYFZSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306762 518313352 /nfs/dbraw/zinc/31/33/52/518313352.db2.gz RRBHQGWUQZAAJC-JOCHJYFZSA-N 1 1 489.547 4.624 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC(C)C ZINC000036309098 518714026 /nfs/dbraw/zinc/71/40/26/518714026.db2.gz ZEQJYFRUYXYQIP-RDGATRHJSA-N 1 1 470.679 4.846 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305751 518722720 /nfs/dbraw/zinc/72/27/20/518722720.db2.gz DHTQOLYTJDOJLI-QFIPXVFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303936 518982816 /nfs/dbraw/zinc/98/28/16/518982816.db2.gz IAWICJCBTKQWIE-QHCPKHFHSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303075 518986077 /nfs/dbraw/zinc/98/60/77/518986077.db2.gz TVXYZMOMWAMRFC-DEOSSOPVSA-N 1 1 479.621 4.547 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303075 518986081 /nfs/dbraw/zinc/98/60/81/518986081.db2.gz TVXYZMOMWAMRFC-DEOSSOPVSA-N 1 1 479.621 4.547 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307856 518991739 /nfs/dbraw/zinc/99/17/39/518991739.db2.gz AVFVQVMMNJKKFT-HSZRJFAPSA-N 1 1 497.611 4.939 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307856 518991743 /nfs/dbraw/zinc/99/17/43/518991743.db2.gz AVFVQVMMNJKKFT-HSZRJFAPSA-N 1 1 497.611 4.939 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307215 518991821 /nfs/dbraw/zinc/99/18/21/518991821.db2.gz YKDXZRLKCJDBKR-JOCHJYFZSA-N 1 1 453.558 4.794 50 30 JJEAMO COc1ccc(/C=C2/Oc3c(ccc4c3CN(C[C@@H]3CCC[N@H+]5CCCC[C@H]35)CO4)C2=O)cc1OC ZINC000020762718 523410644 /nfs/dbraw/zinc/41/06/44/523410644.db2.gz XZDDNTAMAUXQTH-VPDZJZAGSA-N 1 1 490.600 4.736 50 30 biogenic JJEAMO C[N@@H+](CCCNOC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12)Cc1ccccc1 ZINC000027534500 556294277 /nfs/dbraw/zinc/29/42/77/556294277.db2.gz ZYSKFOHUCNUVDX-UHFFFAOYSA-N 1 1 475.976 4.828 50 30 JJEAMO CCc1cc2c(cc1N1CCC([NH+]3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000066166864 569677006 /nfs/dbraw/zinc/67/70/06/569677006.db2.gz KDGFLJKFZUIJMX-UHFFFAOYSA-N 1 1 482.628 4.773 50 30 fda JJEAMO C[NH+](C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)[nH]2)cc1 ZINC000100061199 569752204 /nfs/dbraw/zinc/75/22/04/569752204.db2.gz MLSAQOINCGAULQ-QLTSDVKISA-N 1 1 453.546 4.871 50 30 in-vitro JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346821 569771014 /nfs/dbraw/zinc/77/10/14/569771014.db2.gz JEVVDZCEKWYCSA-VWNXMTODSA-N 1 1 461.606 4.799 50 30 JJEAMO CC[NH+]=C(Nc1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000103458480 569835122 /nfs/dbraw/zinc/83/51/22/569835122.db2.gz RYKNLCXEBJBPHU-GOSISDBHSA-N 1 1 460.397 4.728 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)CCC ZINC000169679255 569869596 /nfs/dbraw/zinc/86/95/96/569869596.db2.gz UKQMKUDCZGKIEF-JTHBVZDNSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)CCC ZINC000169679255 569869597 /nfs/dbraw/zinc/86/95/97/569869597.db2.gz UKQMKUDCZGKIEF-JTHBVZDNSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000230111527 570045072 /nfs/dbraw/zinc/04/50/72/570045072.db2.gz KAJHCCPNMSSLLJ-LADGPHEKSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000230111527 570045073 /nfs/dbraw/zinc/04/50/73/570045073.db2.gz KAJHCCPNMSSLLJ-LADGPHEKSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000245279130 570061405 /nfs/dbraw/zinc/06/14/05/570061405.db2.gz DRYQRDKAMSGNRH-XUZZJYLKSA-N 1 1 456.652 4.599 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330135 570066508 /nfs/dbraw/zinc/06/65/08/570066508.db2.gz XMAPQTDBAXUYTQ-JTHBVZDNSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000245330085 570066511 /nfs/dbraw/zinc/06/65/11/570066511.db2.gz WYRWFBMOCZCYLH-AOYPEHQESA-N 1 1 491.632 4.772 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000245330085 570066512 /nfs/dbraw/zinc/06/65/12/570066512.db2.gz WYRWFBMOCZCYLH-AOYPEHQESA-N 1 1 491.632 4.772 50 30 JJEAMO C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC=C)CC[C@]314 ZINC000012660731 195080691 /nfs/dbraw/zinc/08/06/91/195080691.db2.gz DQQNIOSHMHOPOK-QVDUQQMDSA-N 1 1 493.644 4.808 50 30 biogenic JJEAMO CCCC[N@@H+](C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000096498742 130108078 /nfs/dbraw/zinc/10/80/78/130108078.db2.gz XKWCTPCDMGHMSE-YLQXFRFJSA-N 1 1 450.579 4.647 50 30 JJEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102717062 130263263 /nfs/dbraw/zinc/26/32/63/130263263.db2.gz WMWPJYVMYQVRNI-AYWGPLOBSA-N 1 1 479.964 4.836 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308007 518303741 /nfs/dbraw/zinc/30/37/41/518303741.db2.gz PGXXWXALBJYMFK-DEOSSOPVSA-N 1 1 477.580 4.902 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308007 518303748 /nfs/dbraw/zinc/30/37/48/518303748.db2.gz PGXXWXALBJYMFK-DEOSSOPVSA-N 1 1 477.580 4.902 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@H](C)CC ZINC000036302082 518304147 /nfs/dbraw/zinc/30/41/47/518304147.db2.gz CVRLLENKLXIKNZ-QPPBQGQZSA-N 1 1 477.605 4.593 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303618 518311144 /nfs/dbraw/zinc/31/11/44/518311144.db2.gz BNSKYFHORAVCTF-HSZRJFAPSA-N 1 1 480.008 4.849 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036303993 518311475 /nfs/dbraw/zinc/31/14/75/518311475.db2.gz RIGLTMCYDQBXKP-HSZRJFAPSA-N 1 1 483.559 4.720 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309408 518723457 /nfs/dbraw/zinc/72/34/57/518723457.db2.gz YOJQSMOGKGNHNX-UPVQGACJSA-N 1 1 470.679 4.909 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl ZINC000036304974 518982730 /nfs/dbraw/zinc/98/27/30/518982730.db2.gz KBUMYTIKEAMMFK-NRFANRHFSA-N 1 1 486.012 4.545 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)CC(C)C ZINC000036246114 518985707 /nfs/dbraw/zinc/98/57/07/518985707.db2.gz PMCFAJFXXSNURX-SANMLTNESA-N 1 1 475.633 4.926 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036307252 518985748 /nfs/dbraw/zinc/98/57/48/518985748.db2.gz RMTVATQYHGUXJV-ZCYQVOJMSA-N 1 1 495.595 4.563 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307341 518985803 /nfs/dbraw/zinc/98/58/03/518985803.db2.gz VVLUJMSFSSCXBB-QHCPKHFHSA-N 1 1 465.569 4.794 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305709 518986440 /nfs/dbraw/zinc/98/64/40/518986440.db2.gz GZDZLJSNCNKVFO-QHCPKHFHSA-N 1 1 479.621 4.910 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304509 518987150 /nfs/dbraw/zinc/98/71/50/518987150.db2.gz ZVLZWSABMIXIAI-QHCPKHFHSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304509 518987154 /nfs/dbraw/zinc/98/71/54/518987154.db2.gz ZVLZWSABMIXIAI-QHCPKHFHSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306893 518994705 /nfs/dbraw/zinc/99/47/05/518994705.db2.gz IYOSBZJJOUEPTK-JOCHJYFZSA-N 1 1 465.569 4.794 50 30 JJEAMO CC(C)(C)c1ccc(C(=[NH2+])NOC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1 ZINC000008618111 519011537 /nfs/dbraw/zinc/01/15/37/519011537.db2.gz ZFPUBCZRHOIAKZ-UHFFFAOYSA-N 1 1 475.427 4.574 50 30 JJEAMO CCCCC[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)[C@@H](C)CCC ZINC000048343196 520154482 /nfs/dbraw/zinc/15/44/82/520154482.db2.gz DZVDJWUEULWEMI-FQEVSTJZSA-N 1 1 464.676 4.557 50 30 JJEAMO CCCCC[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)[C@@H](C)CCC ZINC000048343196 520154491 /nfs/dbraw/zinc/15/44/91/520154491.db2.gz DZVDJWUEULWEMI-FQEVSTJZSA-N 1 1 464.676 4.557 50 30 JJEAMO CCC[C@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672960 520995220 /nfs/dbraw/zinc/99/52/20/520995220.db2.gz GPURDRPHBHGNAK-PWUYWRBVSA-N 1 1 488.676 4.997 50 30 JJEAMO CCCc1c(C(=O)ONC(=[NH2+])c2ccc(C(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1 ZINC000012340314 521335954 /nfs/dbraw/zinc/33/59/54/521335954.db2.gz IQZKRATVRBJWRG-UHFFFAOYSA-N 1 1 450.848 4.974 50 30 JJEAMO COc1ccc(/N=C2/[C@@H](N3CC[NH+](C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000033435858 523468882 /nfs/dbraw/zinc/46/88/82/523468882.db2.gz BISRRZAICLUVCV-DDXGQXFKSA-N 1 1 481.040 4.992 50 30 JJEAMO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000012369587 526804192 /nfs/dbraw/zinc/80/41/92/526804192.db2.gz SLTXOUAEXVUNPG-UHFFFAOYSA-N 1 1 450.234 4.551 50 30 JJEAMO COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002101245 554042645 /nfs/dbraw/zinc/04/26/45/554042645.db2.gz JSUSZJJLUIBMTH-NMYVYJSWSA-N 1 1 466.581 4.689 50 30 JJEAMO Cc1nnc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccccc3Sc3ccccc3)n2)s1 ZINC000018208166 556310187 /nfs/dbraw/zinc/31/01/87/556310187.db2.gz LPCJDZSCOSAQOO-UHFFFAOYSA-N 1 1 481.632 4.844 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316288 569762643 /nfs/dbraw/zinc/76/26/43/569762643.db2.gz RQMSSRYXCQMBLU-UPVQGACJSA-N 1 1 461.606 4.838 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316554 569763290 /nfs/dbraw/zinc/76/32/90/569763290.db2.gz AGWUFFNHMYXGEK-NRFANRHFSA-N 1 1 467.997 4.754 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036342089 569765515 /nfs/dbraw/zinc/76/55/15/569765515.db2.gz JVUBZHCVJYCPKI-HSZRJFAPSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036342089 569765516 /nfs/dbraw/zinc/76/55/16/569765516.db2.gz JVUBZHCVJYCPKI-HSZRJFAPSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346036 569768735 /nfs/dbraw/zinc/76/87/35/569768735.db2.gz NCNYSZOSEXVOFE-JOCHJYFZSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346036 569768736 /nfs/dbraw/zinc/76/87/36/569768736.db2.gz NCNYSZOSEXVOFE-JOCHJYFZSA-N 1 1 451.542 4.640 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(C)C(C)C)Cc1cccc(C)c1 ZINC000104999336 569848970 /nfs/dbraw/zinc/84/89/70/569848970.db2.gz CWKOOEZNWXFYSW-RUZDIDTESA-N 1 1 461.606 4.508 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012010 569850852 /nfs/dbraw/zinc/85/08/52/569850852.db2.gz VBYRAIUWCBGBRF-VPUSJEBWSA-N 1 1 491.632 4.826 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012010 569850853 /nfs/dbraw/zinc/85/08/53/569850853.db2.gz VBYRAIUWCBGBRF-VPUSJEBWSA-N 1 1 491.632 4.826 50 30 JJEAMO CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000169616035 569868274 /nfs/dbraw/zinc/86/82/74/569868274.db2.gz XKWCTPCDMGHMSE-VZNHHXIYSA-N 1 1 450.579 4.647 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000169677329 569868631 /nfs/dbraw/zinc/86/86/31/569868631.db2.gz KAJHCCPNMSSLLJ-UPVQGACJSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000169677329 569868632 /nfs/dbraw/zinc/86/86/32/569868632.db2.gz KAJHCCPNMSSLLJ-UPVQGACJSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)Cc1ccccc1 ZINC000169679228 569869503 /nfs/dbraw/zinc/86/95/03/569869503.db2.gz OIZHXNLGSUXXDG-IGKIAQTJSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)Cc1ccccc1 ZINC000169679228 569869504 /nfs/dbraw/zinc/86/95/04/569869504.db2.gz OIZHXNLGSUXXDG-IGKIAQTJSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679523 569869854 /nfs/dbraw/zinc/86/98/54/569869854.db2.gz MOIGOBBSAICLMG-IRLDBZIGSA-N 1 1 463.931 4.524 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000226894773 570039306 /nfs/dbraw/zinc/03/93/06/570039306.db2.gz FAGWXHRYXJSUFW-ZRJLEYOISA-N 1 1 450.579 4.567 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000226894773 570039308 /nfs/dbraw/zinc/03/93/08/570039308.db2.gz FAGWXHRYXJSUFW-ZRJLEYOISA-N 1 1 450.579 4.567 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245279141 570061289 /nfs/dbraw/zinc/06/12/89/570061289.db2.gz FFLUEWPFTMCFEA-XUZZJYLKSA-N 1 1 456.652 4.600 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1OC ZINC000012864078 195160781 /nfs/dbraw/zinc/16/07/81/195160781.db2.gz OIAIVSIIVUZNCT-ZRKZBGBHSA-N 1 1 495.616 4.826 50 30 biogenic JJEAMO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C ZINC000036309097 518712740 /nfs/dbraw/zinc/71/27/40/518712740.db2.gz ZEQJYFRUYXYQIP-RCZVLFRGSA-N 1 1 470.679 4.846 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302446 518715388 /nfs/dbraw/zinc/71/53/88/518715388.db2.gz PYLUQSILEVSFPS-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302446 518715392 /nfs/dbraw/zinc/71/53/92/518715392.db2.gz PYLUQSILEVSFPS-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)Cc1ccccc1 ZINC000036309174 518748636 /nfs/dbraw/zinc/74/86/36/518748636.db2.gz MDDWEBNJAMAIBC-SQHAQQRYSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)Cc1ccccc1 ZINC000036309174 518748646 /nfs/dbraw/zinc/74/86/46/518748646.db2.gz MDDWEBNJAMAIBC-SQHAQQRYSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CC ZINC000036309260 518749626 /nfs/dbraw/zinc/74/96/26/518749626.db2.gz PXHGVYUAWJOPQH-QPPBQGQZSA-N 1 1 456.652 4.635 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CC ZINC000036309260 518749630 /nfs/dbraw/zinc/74/96/30/518749630.db2.gz PXHGVYUAWJOPQH-QPPBQGQZSA-N 1 1 456.652 4.635 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304645 518986461 /nfs/dbraw/zinc/98/64/61/518986461.db2.gz BDBZPQJKJQVJHJ-DEOSSOPVSA-N 1 1 477.605 4.757 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303877 518992970 /nfs/dbraw/zinc/99/29/70/518992970.db2.gz WKNNRXPOXYPVEO-HSZRJFAPSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303877 518992976 /nfs/dbraw/zinc/99/29/76/518992976.db2.gz WKNNRXPOXYPVEO-HSZRJFAPSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1)C1CCCCC1 ZINC000036207107 518995171 /nfs/dbraw/zinc/99/51/71/518995171.db2.gz SJFLMTWBFWZOGW-OAQYLSRUSA-N 1 1 481.662 4.967 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036308839 519298897 /nfs/dbraw/zinc/29/88/97/519298897.db2.gz TYXNDIQYGIEFHO-WNCULLNHSA-N 1 1 465.569 4.937 50 30 JJEAMO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000020685380 525779866 /nfs/dbraw/zinc/77/98/66/525779866.db2.gz MDUUTQAHVAOYNB-XEJUEEOFSA-N 1 1 470.042 4.621 50 30 JJEAMO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000020685380 525779875 /nfs/dbraw/zinc/77/98/75/525779875.db2.gz MDUUTQAHVAOYNB-XEJUEEOFSA-N 1 1 470.042 4.621 50 30 JJEAMO O=C1/C(=N\c2ccc(Br)cc2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000020506795 526949909 /nfs/dbraw/zinc/94/99/09/526949909.db2.gz OASNQIBLTDTCDZ-FVDSYPCUSA-N 1 1 489.417 4.692 50 30 JJEAMO CC(=O)c1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[N@@H+](C)CC3)cc1 ZINC000019889404 555529061 /nfs/dbraw/zinc/52/90/61/555529061.db2.gz CPCCLKNBANTDOU-UHFFFAOYSA-N 1 1 462.600 4.603 50 30 JJEAMO C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CC[NH+](CCC)CC2)ccc1Cl ZINC000013128537 556347996 /nfs/dbraw/zinc/34/79/96/556347996.db2.gz NNAUXEHVAJCWBW-UHFFFAOYSA-N 1 1 496.460 4.543 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316117 569762037 /nfs/dbraw/zinc/76/20/37/569762037.db2.gz GLTFYPBNXCRRGW-JOCHJYFZSA-N 1 1 483.559 4.626 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316535 569763262 /nfs/dbraw/zinc/76/32/62/569763262.db2.gz XKHGZIVDRYQHMJ-XMMPIXPASA-N 1 1 477.580 4.589 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345845 569768492 /nfs/dbraw/zinc/76/84/92/569768492.db2.gz SOMRKJXVZZEPMM-VWLOTQADSA-N 1 1 461.606 4.750 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346256 569769399 /nfs/dbraw/zinc/76/93/99/569769399.db2.gz HXEGARIXVFXBON-QHCPKHFHSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346256 569769400 /nfs/dbraw/zinc/76/94/00/569769400.db2.gz HXEGARIXVFXBON-QHCPKHFHSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346733 569770617 /nfs/dbraw/zinc/77/06/17/569770617.db2.gz VUTVOUWRASTOIE-QHCPKHFHSA-N 1 1 469.532 4.779 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346733 569770618 /nfs/dbraw/zinc/77/06/18/569770618.db2.gz VUTVOUWRASTOIE-QHCPKHFHSA-N 1 1 469.532 4.779 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346834 569771040 /nfs/dbraw/zinc/77/10/40/569771040.db2.gz AOWSGOIJQJOASL-VWLOTQADSA-N 1 1 457.521 4.637 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000105004296 569849623 /nfs/dbraw/zinc/84/96/23/569849623.db2.gz VPARBBWJDMNOEN-URXFXBBRSA-N 1 1 456.652 4.599 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105007494 569849968 /nfs/dbraw/zinc/84/99/68/569849968.db2.gz VDOUYLSVLOAYEW-RSXGOPAZSA-N 1 1 491.632 4.732 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245280751 570061859 /nfs/dbraw/zinc/06/18/59/570061859.db2.gz RPSRGBMHEFOAPL-AOYPEHQESA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245280751 570061861 /nfs/dbraw/zinc/06/18/61/570061861.db2.gz RPSRGBMHEFOAPL-AOYPEHQESA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC(C)C ZINC000245281427 570062327 /nfs/dbraw/zinc/06/23/27/570062327.db2.gz ZEQJYFRUYXYQIP-WIOPSUGQSA-N 1 1 470.679 4.846 50 30 JJEAMO CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000040165441 571760763 /nfs/dbraw/zinc/76/07/63/571760763.db2.gz GSEOJHIBPQRSNH-XZOQPEGZSA-O 1 1 467.652 4.996 50 30 endogenous,in-man JJEAMO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[N@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000002922996 194170149 /nfs/dbraw/zinc/17/01/49/194170149.db2.gz DFCYBJFOMVRYPI-MQOYFXCHSA-N 1 1 477.678 4.784 50 30 JJEAMO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000002922996 194170150 /nfs/dbraw/zinc/17/01/50/194170150.db2.gz DFCYBJFOMVRYPI-MQOYFXCHSA-N 1 1 477.678 4.784 50 30 JJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C[C@@H](O)COc4cccc5ccccc54)[C@H]3C[C@H]12 ZINC000012661803 195081332 /nfs/dbraw/zinc/08/13/32/195081332.db2.gz AYWGUJVWIMXXNN-BHVMCYSWSA-N 1 1 463.618 4.826 50 30 biogenic JJEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3ccccc3)c2C1 ZINC000020813975 195228878 /nfs/dbraw/zinc/22/88/78/195228878.db2.gz IRJLLTVOXRQAHR-UHFFFAOYSA-N 1 1 471.611 4.949 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301847 518302160 /nfs/dbraw/zinc/30/21/60/518302160.db2.gz AHKCZMVYUYQFOW-DEOSSOPVSA-N 1 1 480.008 4.849 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303721 518302645 /nfs/dbraw/zinc/30/26/45/518302645.db2.gz JVBHIMSOHQSORS-QHCPKHFHSA-N 1 1 467.997 4.848 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1 ZINC000036301849 518310037 /nfs/dbraw/zinc/31/00/37/518310037.db2.gz AHKCZMVYUYQFOW-XMMPIXPASA-N 1 1 480.008 4.849 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000036309542 518712633 /nfs/dbraw/zinc/71/26/33/518712633.db2.gz DRYQRDKAMSGNRH-QPPBQGQZSA-N 1 1 456.652 4.599 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309147 518712922 /nfs/dbraw/zinc/71/29/22/518712922.db2.gz FFLUEWPFTMCFEA-QPPBQGQZSA-N 1 1 456.652 4.600 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307445 518714834 /nfs/dbraw/zinc/71/48/34/518714834.db2.gz QILXFJBPCFVEQM-JOCHJYFZSA-N 1 1 453.558 4.794 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)CCC ZINC000036309421 518748852 /nfs/dbraw/zinc/74/88/52/518748852.db2.gz UKQMKUDCZGKIEF-GMAHTHKFSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)CCC ZINC000036309421 518748862 /nfs/dbraw/zinc/74/88/62/518748862.db2.gz UKQMKUDCZGKIEF-GMAHTHKFSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[N@H+](C)Cc1ccccc1 ZINC000035991750 518841425 /nfs/dbraw/zinc/84/14/25/518841425.db2.gz UCHFYSJZELZXCE-HSZRJFAPSA-N 1 1 453.970 4.542 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[N@@H+](C)Cc1ccccc1 ZINC000035991750 518841433 /nfs/dbraw/zinc/84/14/33/518841433.db2.gz UCHFYSJZELZXCE-HSZRJFAPSA-N 1 1 453.970 4.542 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307212 518983999 /nfs/dbraw/zinc/98/39/99/518983999.db2.gz YKDXZRLKCJDBKR-QFIPXVFZSA-N 1 1 453.558 4.794 50 30 JJEAMO 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C=C[C@@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000036310293 519298391 /nfs/dbraw/zinc/29/83/91/519298391.db2.gz PBEBVHTWVVKQFJ-WNCULLNHSA-N 1 1 468.663 4.519 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036310301 519298839 /nfs/dbraw/zinc/29/88/39/519298839.db2.gz VIZBSGBYERJYNW-RPLLCQBOSA-N 1 1 470.679 4.846 50 30 JJEAMO [NH2+]=C(NOC(=O)c1cccs1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008626666 526810620 /nfs/dbraw/zinc/81/06/20/526810620.db2.gz PAQKRDBZWNKOBG-UHFFFAOYSA-N 1 1 451.382 4.945 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1 ZINC000008918137 554814186 /nfs/dbraw/zinc/81/41/86/554814186.db2.gz ZBOSXLVPZSYSOY-UZWNBTEPSA-N 1 1 465.590 4.817 50 30 biogenic JJEAMO C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000009125470 554917922 /nfs/dbraw/zinc/91/79/22/554917922.db2.gz JBMQPMTVSCZQHG-UHFFFAOYSA-N 1 1 465.406 4.704 50 30 JJEAMO 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Oc1ccc(Br)c(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000025781834 556234066 /nfs/dbraw/zinc/23/40/66/556234066.db2.gz FKUIBMOFYMCKTB-NLRVBDNBSA-N 1 1 450.380 4.896 50 30 JJEAMO O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000100285549 569756732 /nfs/dbraw/zinc/75/67/32/569756732.db2.gz AFPHIKAIWMDFPZ-GDWJVWIDSA-N 1 1 478.518 4.948 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316241 569762379 /nfs/dbraw/zinc/76/23/79/569762379.db2.gz LJCUSVJNKSCJTQ-XMMPIXPASA-N 1 1 461.606 4.696 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316412 569762744 /nfs/dbraw/zinc/76/27/44/569762744.db2.gz MJSRDIPCADFKHI-QHCPKHFHSA-N 1 1 477.605 4.764 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316412 569762746 /nfs/dbraw/zinc/76/27/46/569762746.db2.gz MJSRDIPCADFKHI-QHCPKHFHSA-N 1 1 477.605 4.764 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346435 569769662 /nfs/dbraw/zinc/76/96/62/569769662.db2.gz RKYSJYRUHKWTOL-DEOSSOPVSA-N 1 1 465.569 4.888 50 30 JJEAMO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2CCCCCC2)C1=O ZINC000101682919 569802942 /nfs/dbraw/zinc/80/29/42/569802942.db2.gz SOHVDCIGEDZKIC-QLYXXIJNSA-N 1 1 456.015 4.519 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000105004417 569849734 /nfs/dbraw/zinc/84/97/34/569849734.db2.gz VIZBSGBYERJYNW-IGKIAQTJSA-N 1 1 470.679 4.846 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000105006877 569849841 /nfs/dbraw/zinc/84/98/41/569849841.db2.gz RQMSSRYXCQMBLU-VWNXMTODSA-N 1 1 461.606 4.838 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105011145 569850931 /nfs/dbraw/zinc/85/09/31/569850931.db2.gz MJGPIRUJWXXEFI-RSXGOPAZSA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105011145 569850932 /nfs/dbraw/zinc/85/09/32/569850932.db2.gz MJGPIRUJWXXEFI-RSXGOPAZSA-N 1 1 495.595 4.657 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)Cc1ccccc1 ZINC000169679229 569869514 /nfs/dbraw/zinc/86/95/14/569869514.db2.gz OIZHXNLGSUXXDG-RPLLCQBOSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)Cc1ccccc1 ZINC000169679229 569869515 /nfs/dbraw/zinc/86/95/15/569869515.db2.gz OIZHXNLGSUXXDG-RPLLCQBOSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@H]1C ZINC000230100880 570044898 /nfs/dbraw/zinc/04/48/98/570044898.db2.gz AGSSNBZLRHGIIR-QVKFZJNVSA-N 1 1 466.409 4.937 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@H]1C ZINC000230100880 570044899 /nfs/dbraw/zinc/04/48/99/570044899.db2.gz AGSSNBZLRHGIIR-QVKFZJNVSA-N 1 1 466.409 4.937 50 30 JJEAMO CC[NH+]=C(Nc1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000008396517 194440396 /nfs/dbraw/zinc/44/03/96/194440396.db2.gz RYKNLCXEBJBPHU-SFHVURJKSA-N 1 1 460.397 4.728 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307913 518310713 /nfs/dbraw/zinc/31/07/13/518310713.db2.gz UKVZRBIPLOUILM-HSZRJFAPSA-N 1 1 477.580 4.902 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307913 518310717 /nfs/dbraw/zinc/31/07/17/518310717.db2.gz UKVZRBIPLOUILM-HSZRJFAPSA-N 1 1 477.580 4.902 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307524 518313977 /nfs/dbraw/zinc/31/39/77/518313977.db2.gz BTHVGHDDTUWKNV-HSZRJFAPSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307524 518313988 /nfs/dbraw/zinc/31/39/88/518313988.db2.gz BTHVGHDDTUWKNV-HSZRJFAPSA-N 1 1 489.547 4.624 50 30 JJEAMO CC(=O)c1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)C[N@@H+](C)CC3)cc1 ZINC000019889350 518362492 /nfs/dbraw/zinc/36/24/92/518362492.db2.gz KWUFBAPVKNUCKK-UHFFFAOYSA-N 1 1 456.571 4.542 50 30 JJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@@H]12 ZINC000009034008 518661617 /nfs/dbraw/zinc/66/16/17/518661617.db2.gz AYWGUJVWIMXXNN-VUXWGUROSA-N 1 1 463.618 4.826 50 30 biogenic JJEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309407 518714275 /nfs/dbraw/zinc/71/42/75/518714275.db2.gz YOJQSMOGKGNHNX-VWNXMTODSA-N 1 1 470.679 4.909 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307447 518724561 /nfs/dbraw/zinc/72/45/61/518724561.db2.gz QILXFJBPCFVEQM-QFIPXVFZSA-N 1 1 453.558 4.794 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316154 518985034 /nfs/dbraw/zinc/98/50/34/518985034.db2.gz APNWOITZZAAVNX-NRFANRHFSA-N 1 1 471.548 4.933 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036342062 518985591 /nfs/dbraw/zinc/98/55/91/518985591.db2.gz MHRBFSHNYXINQS-QHCPKHFHSA-N 1 1 453.558 4.886 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306597 518985763 /nfs/dbraw/zinc/98/57/63/518985763.db2.gz DFSULHNOKAUZHV-DEOSSOPVSA-N 1 1 461.606 4.963 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302032 518988980 /nfs/dbraw/zinc/98/89/80/518988980.db2.gz PFAJHTUSMCEIGM-QHCPKHFHSA-N 1 1 465.594 4.756 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306128 518993247 /nfs/dbraw/zinc/99/32/47/518993247.db2.gz LWLIUVKBIKSIAZ-JOCHJYFZSA-N 1 1 465.594 4.662 50 30 JJEAMO CCC(CC)C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022673590 521491089 /nfs/dbraw/zinc/49/10/89/521491089.db2.gz HZZBPRCOHJZHAJ-LJAQVGFWSA-N 1 1 488.676 4.997 50 30 JJEAMO C[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O ZINC000008854774 523672393 /nfs/dbraw/zinc/67/23/93/523672393.db2.gz YKJIPIIKACNVIC-OAHLLOKOSA-N 1 1 474.316 4.780 50 30 JJEAMO CCC(=C(O)NC(NCCc1c[nH]c2cc(OC)ccc12)=[NH+]c1nc(C)cc(C)n1)c1ccccc1 ZINC000008758383 554660214 /nfs/dbraw/zinc/66/02/14/554660214.db2.gz WELXLVQYVVGYTG-HSZRJFAPSA-N 1 1 484.604 4.904 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1OC ZINC000008918141 554814180 /nfs/dbraw/zinc/81/41/80/554814180.db2.gz OIAIVSIIVUZNCT-ZVAZNERASA-N 1 1 495.616 4.826 50 30 biogenic JJEAMO Cc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000022942809 555993030 /nfs/dbraw/zinc/99/30/30/555993030.db2.gz WBIOFVDMLMCIOA-MJZYHYBZSA-N 1 1 450.586 4.751 50 30 JJEAMO CCCc1cc(N2CC[NH+](Cc3ccc(OC)c(F)c3)CC2)n2c3ccccc3nc2c1C#N ZINC000019808304 556379879 /nfs/dbraw/zinc/37/98/79/556379879.db2.gz GTXHAWCXBFLMGB-UHFFFAOYSA-N 1 1 457.553 4.782 50 30 JJEAMO COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCC[N@H+]5CCCC[C@H]35)CO4)C2=O)cc1OC ZINC000032502304 556437465 /nfs/dbraw/zinc/43/74/65/556437465.db2.gz XZDDNTAMAUXQTH-PHHKCIELSA-N 1 1 490.600 4.736 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1 ZINC000035361956 569682293 /nfs/dbraw/zinc/68/22/93/569682293.db2.gz ZBOSXLVPZSYSOY-UIJOQHLPSA-N 1 1 465.590 4.817 50 30 biogenic JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316155 569762061 /nfs/dbraw/zinc/76/20/61/569762061.db2.gz APNWOITZZAAVNX-OAQYLSRUSA-N 1 1 471.548 4.933 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036316460 569763079 /nfs/dbraw/zinc/76/30/79/569763079.db2.gz PWCYFNYBZFIAAD-QHCPKHFHSA-N 1 1 479.596 4.835 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C ZINC000036316555 569763280 /nfs/dbraw/zinc/76/32/80/569763280.db2.gz AGWUFFNHMYXGEK-OAQYLSRUSA-N 1 1 467.997 4.754 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342046 569765360 /nfs/dbraw/zinc/76/53/60/569765360.db2.gz HVJDLDFSGUJODS-HSZRJFAPSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342046 569765361 /nfs/dbraw/zinc/76/53/61/569765361.db2.gz HVJDLDFSGUJODS-HSZRJFAPSA-N 1 1 453.558 4.888 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036342152 569765470 /nfs/dbraw/zinc/76/54/70/569765470.db2.gz MHSZIBUDAQZIBE-MHZLTWQESA-N 1 1 481.596 4.986 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036342152 569765471 /nfs/dbraw/zinc/76/54/71/569765471.db2.gz MHSZIBUDAQZIBE-MHZLTWQESA-N 1 1 481.596 4.986 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342127 569765473 /nfs/dbraw/zinc/76/54/73/569765473.db2.gz RFHOMKUYTLXYHD-XMMPIXPASA-N 1 1 465.569 4.888 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346035 569768851 /nfs/dbraw/zinc/76/88/51/569768851.db2.gz NCNYSZOSEXVOFE-QFIPXVFZSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346035 569768852 /nfs/dbraw/zinc/76/88/52/569768852.db2.gz NCNYSZOSEXVOFE-QFIPXVFZSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346408 569769736 /nfs/dbraw/zinc/76/97/36/569769736.db2.gz MJGPIRUJWXXEFI-AZGAKELHSA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346408 569769738 /nfs/dbraw/zinc/76/97/38/569769738.db2.gz MJGPIRUJWXXEFI-AZGAKELHSA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346388 569769742 /nfs/dbraw/zinc/76/97/42/569769742.db2.gz ITKSKTVKPSWCBH-QHCPKHFHSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000105002695 569849170 /nfs/dbraw/zinc/84/91/70/569849170.db2.gz YOJQSMOGKGNHNX-ISKFKSNPSA-N 1 1 470.679 4.909 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC ZINC000169677839 569868970 /nfs/dbraw/zinc/86/89/70/569868970.db2.gz PXHGVYUAWJOPQH-XUZZJYLKSA-N 1 1 456.652 4.635 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC ZINC000169677839 569868971 /nfs/dbraw/zinc/86/89/71/569868971.db2.gz PXHGVYUAWJOPQH-XUZZJYLKSA-N 1 1 456.652 4.635 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169680348 569870553 /nfs/dbraw/zinc/87/05/53/569870553.db2.gz YCCMLHVSHHGWLB-WIOPSUGQSA-N 1 1 461.606 4.893 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280024 570061754 /nfs/dbraw/zinc/06/17/54/570061754.db2.gz MJGPIRUJWXXEFI-AOYPEHQESA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280024 570061755 /nfs/dbraw/zinc/06/17/55/570061755.db2.gz MJGPIRUJWXXEFI-AOYPEHQESA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245280872 570062024 /nfs/dbraw/zinc/06/20/24/570062024.db2.gz VDOUYLSVLOAYEW-AOYPEHQESA-N 1 1 491.632 4.732 50 30 JJEAMO COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc32)c1 ZINC000257354831 570153392 /nfs/dbraw/zinc/15/33/92/570153392.db2.gz AMBOYLXXROQMET-UHFFFAOYSA-N 1 1 496.011 4.537 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307911 518304186 /nfs/dbraw/zinc/30/41/86/518304186.db2.gz UKVZRBIPLOUILM-QHCPKHFHSA-N 1 1 477.580 4.902 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307911 518304189 /nfs/dbraw/zinc/30/41/89/518304189.db2.gz UKVZRBIPLOUILM-QHCPKHFHSA-N 1 1 477.580 4.902 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308011 518310608 /nfs/dbraw/zinc/31/06/08/518310608.db2.gz PGXXWXALBJYMFK-XMMPIXPASA-N 1 1 477.580 4.902 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308011 518310612 /nfs/dbraw/zinc/31/06/12/518310612.db2.gz PGXXWXALBJYMFK-XMMPIXPASA-N 1 1 477.580 4.902 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306711 518722595 /nfs/dbraw/zinc/72/25/95/518722595.db2.gz ZPRJDHFJCNKUPU-NRFANRHFSA-N 1 1 453.558 4.794 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304348 518724354 /nfs/dbraw/zinc/72/43/54/518724354.db2.gz NMAXJQZXEAHWGA-QHCPKHFHSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304348 518724359 /nfs/dbraw/zinc/72/43/59/518724359.db2.gz NMAXJQZXEAHWGA-QHCPKHFHSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)Cc1ccccc1 ZINC000036309173 518752973 /nfs/dbraw/zinc/75/29/73/518752973.db2.gz MDDWEBNJAMAIBC-SHQCIBLASA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)Cc1ccccc1 ZINC000036309173 518752979 /nfs/dbraw/zinc/75/29/79/518752979.db2.gz MDDWEBNJAMAIBC-SHQCIBLASA-N 1 1 490.669 4.653 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307853 518983474 /nfs/dbraw/zinc/98/34/74/518983474.db2.gz AVFVQVMMNJKKFT-QHCPKHFHSA-N 1 1 497.611 4.939 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307853 518983482 /nfs/dbraw/zinc/98/34/82/518983482.db2.gz AVFVQVMMNJKKFT-QHCPKHFHSA-N 1 1 497.611 4.939 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306124 518985778 /nfs/dbraw/zinc/98/57/78/518985778.db2.gz LWLIUVKBIKSIAZ-QFIPXVFZSA-N 1 1 465.594 4.662 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303512 518987130 /nfs/dbraw/zinc/98/71/30/518987130.db2.gz OTIFLSTZFRRLOG-QFIPXVFZSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303512 518987134 /nfs/dbraw/zinc/98/71/34/518987134.db2.gz OTIFLSTZFRRLOG-QFIPXVFZSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307725 518992478 /nfs/dbraw/zinc/99/24/78/518992478.db2.gz LGGGIMNRVRPVTD-JOCHJYFZSA-N 1 1 453.558 4.794 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C(C)C ZINC000036305459 518993452 /nfs/dbraw/zinc/99/34/52/518993452.db2.gz PHHRVNUHEVQDEX-JOCHJYFZSA-N 1 1 465.594 4.662 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307809 518993669 /nfs/dbraw/zinc/99/36/69/518993669.db2.gz KEIYEAPGLCGEFK-HSZRJFAPSA-N 1 1 465.569 4.794 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302608 518994745 /nfs/dbraw/zinc/99/47/45/518994745.db2.gz HCUOAHJTAOIDFP-HSZRJFAPSA-N 1 1 477.605 4.764 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302608 518994747 /nfs/dbraw/zinc/99/47/47/518994747.db2.gz HCUOAHJTAOIDFP-HSZRJFAPSA-N 1 1 477.605 4.764 50 30 JJEAMO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O ZINC000020685319 524069810 /nfs/dbraw/zinc/06/98/10/524069810.db2.gz DFCYBJFOMVRYPI-DRDINNDNSA-N 1 1 477.678 4.784 50 30 JJEAMO COc1ccc2ccc(O)c([C@H](c3ccc(C#N)cc3)[NH+]3CCN(C(=O)c4ccccc4)CC3)c2c1 ZINC000025685929 525648003 /nfs/dbraw/zinc/64/80/03/525648003.db2.gz ATHMCSLQZHYLSW-LJAQVGFWSA-N 1 1 477.564 4.973 50 30 JJEAMO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCN(Cc3csc(-c4ccccc4)n3)CC1)CCCC2 ZINC000022808871 526532410 /nfs/dbraw/zinc/53/24/10/526532410.db2.gz NYNKHQRRRDSSFA-UHFFFAOYSA-N 1 1 491.686 4.768 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1 ZINC000008918138 554814151 /nfs/dbraw/zinc/81/41/51/554814151.db2.gz ZBOSXLVPZSYSOY-DDMGVCGZSA-N 1 1 465.590 4.817 50 30 biogenic JJEAMO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2ccc(C#N)cc2)C[C@H]2CCCO2)o1 ZINC000035844885 569715645 /nfs/dbraw/zinc/71/56/45/569715645.db2.gz ONCLRNBQEQUMHO-HHHXNRCGSA-N 1 1 471.601 4.712 50 30 JJEAMO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2ccc(C#N)cc2)C[C@H]2CCCO2)o1 ZINC000035844885 569715647 /nfs/dbraw/zinc/71/56/47/569715647.db2.gz ONCLRNBQEQUMHO-HHHXNRCGSA-N 1 1 471.601 4.712 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036316075 569762046 /nfs/dbraw/zinc/76/20/46/569762046.db2.gz VDOUYLSVLOAYEW-AZGAKELHSA-N 1 1 491.632 4.732 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036316116 569762152 /nfs/dbraw/zinc/76/21/52/569762152.db2.gz GLTFYPBNXCRRGW-QFIPXVFZSA-N 1 1 483.559 4.626 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316479 569763004 /nfs/dbraw/zinc/76/30/04/569763004.db2.gz RQPHUSOFPXXODW-JOCHJYFZSA-N 1 1 465.569 4.589 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036345998 569768756 /nfs/dbraw/zinc/76/87/56/569768756.db2.gz UJVVIIGFGIRIJS-QFIPXVFZSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036345998 569768757 /nfs/dbraw/zinc/76/87/57/569768757.db2.gz UJVVIIGFGIRIJS-QFIPXVFZSA-N 1 1 453.558 4.888 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000036346189 569769293 /nfs/dbraw/zinc/76/92/93/569769293.db2.gz YCCMLHVSHHGWLB-RDGATRHJSA-N 1 1 461.606 4.893 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346407 569769637 /nfs/dbraw/zinc/76/96/37/569769637.db2.gz MJGPIRUJWXXEFI-AHWVRZQESA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346407 569769638 /nfs/dbraw/zinc/76/96/38/569769638.db2.gz MJGPIRUJWXXEFI-AHWVRZQESA-N 1 1 495.595 4.657 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036346520 569769851 /nfs/dbraw/zinc/76/98/51/569769851.db2.gz CWQZZGFWIOBREI-XMMPIXPASA-N 1 1 461.606 4.757 50 30 JJEAMO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000102863018 569825170 /nfs/dbraw/zinc/82/51/70/569825170.db2.gz XWOKJAZDUXXTLD-NHFXJNLRSA-N 1 1 456.329 4.702 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000105001567 569849038 /nfs/dbraw/zinc/84/90/38/569849038.db2.gz WYRWFBMOCZCYLH-RSXGOPAZSA-N 1 1 491.632 4.772 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000105001567 569849039 /nfs/dbraw/zinc/84/90/39/569849039.db2.gz WYRWFBMOCZCYLH-RSXGOPAZSA-N 1 1 491.632 4.772 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000105003932 569849456 /nfs/dbraw/zinc/84/94/56/569849456.db2.gz DRYQRDKAMSGNRH-URXFXBBRSA-N 1 1 456.652 4.599 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CC ZINC000105004185 569849710 /nfs/dbraw/zinc/84/97/10/569849710.db2.gz PXHGVYUAWJOPQH-ZJSXRUAMSA-N 1 1 456.652 4.635 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CC ZINC000105004185 569849711 /nfs/dbraw/zinc/84/97/11/569849711.db2.gz PXHGVYUAWJOPQH-ZJSXRUAMSA-N 1 1 456.652 4.635 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007576 569849987 /nfs/dbraw/zinc/84/99/87/569849987.db2.gz IYCDYFMWWNABQG-VWNXMTODSA-N 1 1 491.632 4.847 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105009012 569850302 /nfs/dbraw/zinc/85/03/02/569850302.db2.gz RPSRGBMHEFOAPL-RSXGOPAZSA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105009012 569850303 /nfs/dbraw/zinc/85/03/03/569850303.db2.gz RPSRGBMHEFOAPL-RSXGOPAZSA-N 1 1 495.595 4.657 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000169679369 569869565 /nfs/dbraw/zinc/86/95/65/569869565.db2.gz JEVVDZCEKWYCSA-LADGPHEKSA-N 1 1 461.606 4.799 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000226894761 570039296 /nfs/dbraw/zinc/03/92/96/570039296.db2.gz FAGWXHRYXJSUFW-WYMJOSIYSA-N 1 1 450.579 4.567 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000226894761 570039298 /nfs/dbraw/zinc/03/92/98/570039298.db2.gz FAGWXHRYXJSUFW-WYMJOSIYSA-N 1 1 450.579 4.567 50 30 JJEAMO COc1cc(C[N@@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1OC(F)F ZINC000003433153 194323088 /nfs/dbraw/zinc/32/30/88/194323088.db2.gz SKSHTWWKXDTRQV-UHFFFAOYSA-N 1 1 463.550 4.959 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306760 518306714 /nfs/dbraw/zinc/30/67/14/518306714.db2.gz RRBHQGWUQZAAJC-QFIPXVFZSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306760 518306718 /nfs/dbraw/zinc/30/67/18/518306718.db2.gz RRBHQGWUQZAAJC-QFIPXVFZSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C1CC1 ZINC000036305014 518310053 /nfs/dbraw/zinc/31/00/53/518310053.db2.gz SVIKMNLXHIGXAY-OAQYLSRUSA-N 1 1 465.981 4.508 50 30 JJEAMO CC(=[NH+]Nc1ccc(F)cc1)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1 ZINC000015188580 518465713 /nfs/dbraw/zinc/46/57/13/518465713.db2.gz FAPLHNLFEBPCJX-STBIYBPSSA-N 1 1 452.480 4.902 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309148 518723277 /nfs/dbraw/zinc/72/32/77/518723277.db2.gz FFLUEWPFTMCFEA-URXFXBBRSA-N 1 1 456.652 4.600 50 30 JJEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@@H]1C ZINC000035991197 518838540 /nfs/dbraw/zinc/83/85/40/518838540.db2.gz AGSSNBZLRHGIIR-BTYIYWSLSA-N 1 1 466.409 4.937 50 30 JJEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@@H]1C ZINC000035991197 518838543 /nfs/dbraw/zinc/83/85/43/518838543.db2.gz AGSSNBZLRHGIIR-BTYIYWSLSA-N 1 1 466.409 4.937 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305299 518985841 /nfs/dbraw/zinc/98/58/41/518985841.db2.gz SRFJYISKCDXCBH-QHCPKHFHSA-N 1 1 479.621 4.910 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036307254 518986201 /nfs/dbraw/zinc/98/62/01/518986201.db2.gz RMTVATQYHGUXJV-UKILVPOCSA-N 1 1 495.595 4.563 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146758 518993292 /nfs/dbraw/zinc/99/32/92/518993292.db2.gz JFMXKDOJRJWUQD-UXHICEINSA-N 1 1 467.368 4.691 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304648 518993413 /nfs/dbraw/zinc/99/34/13/518993413.db2.gz BDBZPQJKJQVJHJ-XMMPIXPASA-N 1 1 477.605 4.757 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C ZINC000036307068 518993629 /nfs/dbraw/zinc/99/36/29/518993629.db2.gz DPINIGRNIMQFLR-JOCHJYFZSA-N 1 1 453.558 4.792 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305975 518994715 /nfs/dbraw/zinc/99/47/15/518994715.db2.gz HOASLPBKWYPBFU-HSZRJFAPSA-N 1 1 479.621 4.910 50 30 JJEAMO C=CC[C@@](O)(c1ccc(Br)cc1)[C@H](C[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000020868688 519108457 /nfs/dbraw/zinc/10/84/57/519108457.db2.gz IRJSMUDZTVNPGC-FGZHOGPDSA-N 1 1 450.804 4.982 50 30 JJEAMO C=CC[C@](O)(c1ccc(Br)cc1)[C@@H](C[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000020868685 519120591 /nfs/dbraw/zinc/12/05/91/519120591.db2.gz IRJSMUDZTVNPGC-VXKWHMMOSA-N 1 1 450.804 4.982 50 30 JJEAMO Cc1noc(C=Cc2ccc(S(=O)(=O)N3CC[NH+](C4CCCCC4)CC3)cc2)c1NC(=O)C1CC1 ZINC000033171104 526461416 /nfs/dbraw/zinc/46/14/16/526461416.db2.gz VWNNGJPTLQUXCD-ZROIWOOFSA-N 1 1 498.649 4.790 50 30 JJEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000001825788 553992994 /nfs/dbraw/zinc/99/29/94/553992994.db2.gz MZAYMHMGOUESCQ-FQYQUSJJSA-N 1 1 481.633 4.642 50 30 biogenic JJEAMO C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC=C)CC[C@]314 ZINC000008964524 554838477 /nfs/dbraw/zinc/83/84/77/554838477.db2.gz DQQNIOSHMHOPOK-UDKDNODWSA-N 1 1 493.644 4.808 50 30 biogenic JJEAMO N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000009744802 555476221 /nfs/dbraw/zinc/47/62/21/555476221.db2.gz AUNUUYKKLBUEKA-FQEVSTJZSA-N 1 1 451.592 4.826 50 30 JJEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(-c3cccs3)c2C1 ZINC000019852692 555511768 /nfs/dbraw/zinc/51/17/68/555511768.db2.gz ZPUAMLYEWCBMKJ-UHFFFAOYSA-N 1 1 491.667 4.822 50 30 JJEAMO C[NH+]1CCN([C@@H]2/C(=N\c3ccc(Cl)cc3)N(c3ccc(C#N)cc3)C(=S)C2(C)C)CC1 ZINC000022938542 555991780 /nfs/dbraw/zinc/99/17/80/555991780.db2.gz BLXZSAQDKCZXDE-AEWZQEMSSA-N 1 1 452.027 4.731 50 30 JJEAMO CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000008430693 562939224 /nfs/dbraw/zinc/93/92/24/562939224.db2.gz XKWCTPCDMGHMSE-UFSNDUKISA-N 1 1 450.579 4.647 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316193 569762443 /nfs/dbraw/zinc/76/24/43/569762443.db2.gz MXPHGMUMNUGZKT-OAQYLSRUSA-N 1 1 451.542 4.546 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@@H](C)CC ZINC000036341991 569764991 /nfs/dbraw/zinc/76/49/91/569764991.db2.gz YJHXVOSGLZEXEW-URXFXBBRSA-N 1 1 477.605 4.593 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C ZINC000036342001 569765073 /nfs/dbraw/zinc/76/50/73/569765073.db2.gz CJUFGRZUZZHILO-JOCHJYFZSA-N 1 1 453.558 4.886 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C ZINC000036345846 569768509 /nfs/dbraw/zinc/76/85/09/569768509.db2.gz SOMRKJXVZZEPMM-RUZDIDTESA-N 1 1 461.606 4.750 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)CC(C)C ZINC000104996288 569848832 /nfs/dbraw/zinc/84/88/32/569848832.db2.gz PMCFAJFXXSNURX-AREMUKBSSA-N 1 1 475.633 4.926 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC(C)C ZINC000105002657 569849233 /nfs/dbraw/zinc/84/92/33/569849233.db2.gz ZEQJYFRUYXYQIP-DHLKQENFSA-N 1 1 470.679 4.846 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)CCC ZINC000105004287 569849570 /nfs/dbraw/zinc/84/95/70/569849570.db2.gz UKQMKUDCZGKIEF-FYYLOGMGSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)CCC ZINC000105004287 569849572 /nfs/dbraw/zinc/84/95/72/569849572.db2.gz UKQMKUDCZGKIEF-FYYLOGMGSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679524 569869875 /nfs/dbraw/zinc/86/98/75/569869875.db2.gz MOIGOBBSAICLMG-UNMCSNQZSA-N 1 1 463.931 4.524 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000230112190 570044986 /nfs/dbraw/zinc/04/49/86/570044986.db2.gz PBEBVHTWVVKQFJ-KCWPFWIISA-N 1 1 468.663 4.519 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000230112186 570045108 /nfs/dbraw/zinc/04/51/08/570045108.db2.gz KEJYLEYRXCQPAG-GJZUVCINSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccc(C)c(C)c3)csc2[nH]1)C1CCCCC1 ZINC000036207585 128298202 /nfs/dbraw/zinc/29/82/02/128298202.db2.gz SXWRIHHGKMDOCJ-QFIPXVFZSA-N 1 1 481.662 4.967 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1 ZINC000012864042 195160825 /nfs/dbraw/zinc/16/08/25/195160825.db2.gz ZBOSXLVPZSYSOY-LOZBLBMSSA-N 1 1 465.590 4.817 50 30 biogenic JJEAMO C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCC[N@H+](C1CCN(C(=O)OCC)CC1)C2 ZINC000012278385 518251677 /nfs/dbraw/zinc/25/16/77/518251677.db2.gz IURBOETZHGHFOE-UHFFFAOYSA-N 1 1 468.619 4.941 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301891 518309310 /nfs/dbraw/zinc/30/93/10/518309310.db2.gz XHNHUQATRUROHX-HSZRJFAPSA-N 1 1 498.023 4.858 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C(C)C ZINC000036303723 518311374 /nfs/dbraw/zinc/31/13/74/518311374.db2.gz JVBHIMSOHQSORS-HSZRJFAPSA-N 1 1 467.997 4.848 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)Cc1ccccc1 ZINC000036309008 518750559 /nfs/dbraw/zinc/75/05/59/518750559.db2.gz OIZHXNLGSUXXDG-SQHAQQRYSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)Cc1ccccc1 ZINC000036309008 518750565 /nfs/dbraw/zinc/75/05/65/518750565.db2.gz OIZHXNLGSUXXDG-SQHAQQRYSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305563 518983405 /nfs/dbraw/zinc/98/34/05/518983405.db2.gz TWAVZDPQRIWTDA-QFIPXVFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307807 518986654 /nfs/dbraw/zinc/98/66/54/518986654.db2.gz KEIYEAPGLCGEFK-QHCPKHFHSA-N 1 1 465.569 4.794 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C ZINC000036307065 518986936 /nfs/dbraw/zinc/98/69/36/518986936.db2.gz DPINIGRNIMQFLR-QFIPXVFZSA-N 1 1 453.558 4.792 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146761 518989331 /nfs/dbraw/zinc/98/93/31/518989331.db2.gz JFMXKDOJRJWUQD-PMACEKPBSA-N 1 1 467.368 4.691 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303513 518990840 /nfs/dbraw/zinc/99/08/40/518990840.db2.gz OTIFLSTZFRRLOG-JOCHJYFZSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303513 518990847 /nfs/dbraw/zinc/99/08/47/518990847.db2.gz OTIFLSTZFRRLOG-JOCHJYFZSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303940 518991624 /nfs/dbraw/zinc/99/16/24/518991624.db2.gz IAWICJCBTKQWIE-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305662 518994181 /nfs/dbraw/zinc/99/41/81/518994181.db2.gz FAONWJNMXDKQCX-HSZRJFAPSA-N 1 1 477.605 4.664 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccc(C)c(C)c3)csc2[nH]1)C1CCCCC1 ZINC000036207586 518995722 /nfs/dbraw/zinc/99/57/22/518995722.db2.gz SXWRIHHGKMDOCJ-JOCHJYFZSA-N 1 1 481.662 4.967 50 30 JJEAMO COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)ONC(=[NH2+])c2ccc(C(F)(F)F)cc2)cc1 ZINC000012339347 524994120 /nfs/dbraw/zinc/99/41/20/524994120.db2.gz MSLSVGAFMBHPQZ-UHFFFAOYSA-N 1 1 475.379 4.892 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000096279785 534846412 /nfs/dbraw/zinc/84/64/12/534846412.db2.gz PZGFRWRUPYPZTO-OAQYLSRUSA-N 1 1 466.409 4.795 50 30 JJEAMO Cn1c(SCc2cccc(C(=[NH2+])NOC(=O)Nc3ccc(Cl)cc3)c2)nnc1C(F)(F)F ZINC000008637214 527086590 /nfs/dbraw/zinc/08/65/90/527086590.db2.gz BYRMHMYRDGUILE-UHFFFAOYSA-N 1 1 484.891 4.649 50 30 JJEAMO CC[C@H](c1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1-c1ccccc1)[NH+](C)C ZINC000002726084 554312349 /nfs/dbraw/zinc/31/23/49/554312349.db2.gz PCJQUGSKNIFDTI-HSZRJFAPSA-N 1 1 476.650 4.936 50 30 JJEAMO CC[C@@H](c1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1-c1ccccc1)[NH+](C)C ZINC000002726083 554312431 /nfs/dbraw/zinc/31/24/31/554312431.db2.gz PCJQUGSKNIFDTI-QHCPKHFHSA-N 1 1 476.650 4.936 50 30 JJEAMO O=C1CN(CCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)C1=C(c1ccccc1)c1ccccc1 ZINC000008399065 554574207 /nfs/dbraw/zinc/57/42/07/554574207.db2.gz OITMWGKDVOSZNL-UHFFFAOYSA-N 1 1 497.614 4.641 50 30 JJEAMO Oc1ccc(Br)cc1/C=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019835396 555506685 /nfs/dbraw/zinc/50/66/85/555506685.db2.gz DTPAOZFJHJYTRC-NLRVBDNBSA-N 1 1 450.380 4.896 50 30 JJEAMO N#Cc1ccsc1NC(=O)CC[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022094873 555873589 /nfs/dbraw/zinc/87/35/89/555873589.db2.gz HVBLUQZPFGQAIM-UHFFFAOYSA-N 1 1 466.557 4.634 50 30 JJEAMO COc1ccc2ccc(O)c([C@@H](c3ccc(C#N)cc3)[NH+]3CCN(C(=O)c4ccccc4)CC3)c2c1 ZINC000025685932 556229560 /nfs/dbraw/zinc/22/95/60/556229560.db2.gz ATHMCSLQZHYLSW-GDLZYMKVSA-N 1 1 477.564 4.973 50 30 JJEAMO C[NH+](C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)[nH]2)cc1 ZINC000028563821 556336093 /nfs/dbraw/zinc/33/60/93/556336093.db2.gz MLSAQOINCGAULQ-QFMPWRQOSA-N 1 1 453.546 4.871 50 30 in-vitro JJEAMO C=CCn1c(SCc2cccc(C(=O)N3CC[NH+](CC)CC3)c2)nnc1-c1ccc(C)cc1 ZINC000095925551 569730281 /nfs/dbraw/zinc/73/02/81/569730281.db2.gz KTSFVECUBRWINU-UHFFFAOYSA-N 1 1 461.635 4.510 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)CC1CC1 ZINC000036249902 569758185 /nfs/dbraw/zinc/75/81/85/569758185.db2.gz PWBLQKHDLBUSRW-VWLOTQADSA-N 1 1 461.606 4.754 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316413 569762833 /nfs/dbraw/zinc/76/28/33/569762833.db2.gz MJSRDIPCADFKHI-HSZRJFAPSA-N 1 1 477.605 4.764 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316413 569762834 /nfs/dbraw/zinc/76/28/34/569762834.db2.gz MJSRDIPCADFKHI-HSZRJFAPSA-N 1 1 477.605 4.764 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036316534 569763206 /nfs/dbraw/zinc/76/32/06/569763206.db2.gz XKHGZIVDRYQHMJ-DEOSSOPVSA-N 1 1 477.580 4.589 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036345953 569768654 /nfs/dbraw/zinc/76/86/54/569768654.db2.gz MUHHFBDLEYDZHH-VWLOTQADSA-N 1 1 459.590 4.504 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036345954 569768664 /nfs/dbraw/zinc/76/86/64/569768664.db2.gz MUHHFBDLEYDZHH-RUZDIDTESA-N 1 1 459.590 4.504 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346305 569769568 /nfs/dbraw/zinc/76/95/68/569769568.db2.gz AKGLHTRWOOHZDM-QHCPKHFHSA-N 1 1 453.558 4.886 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346436 569769686 /nfs/dbraw/zinc/76/96/86/569769686.db2.gz RKYSJYRUHKWTOL-XMMPIXPASA-N 1 1 465.569 4.888 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036346519 569769898 /nfs/dbraw/zinc/76/98/98/569769898.db2.gz CWQZZGFWIOBREI-DEOSSOPVSA-N 1 1 461.606 4.757 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105002954 569849140 /nfs/dbraw/zinc/84/91/40/569849140.db2.gz RMTVATQYHGUXJV-NOZRDPDXSA-N 1 1 495.595 4.563 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000169677615 569868772 /nfs/dbraw/zinc/86/87/72/569868772.db2.gz CVRLLENKLXIKNZ-XUZZJYLKSA-N 1 1 477.605 4.593 50 30 JJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C[C@@H](O)COc4cccc5ccccc54)[C@H]3C[C@@H]12 ZINC000252460021 570081207 /nfs/dbraw/zinc/08/12/07/570081207.db2.gz AYWGUJVWIMXXNN-MTGZYXKBSA-N 1 1 463.618 4.826 50 30 JJEAMO C[NH+]1CCN(c2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 ZINC000004004635 194368920 /nfs/dbraw/zinc/36/89/20/194368920.db2.gz BEEACHYNUSEXNL-UHFFFAOYSA-N 1 1 493.604 4.747 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000036302085 518302087 /nfs/dbraw/zinc/30/20/87/518302087.db2.gz CVRLLENKLXIKNZ-URXFXBBRSA-N 1 1 477.605 4.593 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307032 518312575 /nfs/dbraw/zinc/31/25/75/518312575.db2.gz FZRSQIZQCYAZID-HSZRJFAPSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307032 518312580 /nfs/dbraw/zinc/31/25/80/518312580.db2.gz FZRSQIZQCYAZID-HSZRJFAPSA-N 1 1 489.547 4.624 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309426 518713361 /nfs/dbraw/zinc/71/33/61/518713361.db2.gz KAJHCCPNMSSLLJ-VWNXMTODSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309426 518713371 /nfs/dbraw/zinc/71/33/71/518713371.db2.gz KAJHCCPNMSSLLJ-VWNXMTODSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304345 518716403 /nfs/dbraw/zinc/71/64/03/518716403.db2.gz NMAXJQZXEAHWGA-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304345 518716407 /nfs/dbraw/zinc/71/64/07/518716407.db2.gz NMAXJQZXEAHWGA-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307591 518986057 /nfs/dbraw/zinc/98/60/57/518986057.db2.gz CZCUEAVFPISZQR-QFIPXVFZSA-N 1 1 453.558 4.792 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305103 518991846 /nfs/dbraw/zinc/99/18/46/518991846.db2.gz JZZRYANIYMCMKE-JOCHJYFZSA-N 1 1 486.012 4.545 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305566 518991987 /nfs/dbraw/zinc/99/19/87/518991987.db2.gz TWAVZDPQRIWTDA-JOCHJYFZSA-N 1 1 465.594 4.664 50 30 JJEAMO COc1ccc(F)cc1C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000020358400 524309363 /nfs/dbraw/zinc/30/93/63/524309363.db2.gz PCQVBIKLHVIPAF-UHFFFAOYSA-N 1 1 469.564 4.708 50 30 JJEAMO [NH2+]=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000006975020 554562988 /nfs/dbraw/zinc/56/29/88/554562988.db2.gz HNJYVQPVQZJNPI-UHFFFAOYSA-N 1 1 452.519 4.652 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1OC ZINC000008918142 554814205 /nfs/dbraw/zinc/81/42/05/554814205.db2.gz OIAIVSIIVUZNCT-CKIDCGGYSA-N 1 1 495.616 4.826 50 30 biogenic JJEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3c(F)cccc3F)c(C#N)c(-c3cccs3)c2C1 ZINC000020000515 555577402 /nfs/dbraw/zinc/57/74/02/555577402.db2.gz OTHXANQVICGBOT-UHFFFAOYSA-N 1 1 456.543 4.679 50 30 JJEAMO CC(C)=NNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020032978 555608161 /nfs/dbraw/zinc/60/81/61/555608161.db2.gz ORYHJMNKLHJOSL-UHFFFAOYSA-N 1 1 457.603 4.872 50 30 JJEAMO CC(C)=NNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000020032978 555608162 /nfs/dbraw/zinc/60/81/62/555608162.db2.gz ORYHJMNKLHJOSL-UHFFFAOYSA-N 1 1 457.603 4.872 50 30 JJEAMO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(OC)c(F)c2)CC1 ZINC000020100862 555633848 /nfs/dbraw/zinc/63/38/48/555633848.db2.gz LKFWWGXQNSOYEQ-UHFFFAOYSA-N 1 1 457.553 4.700 50 30 JJEAMO CCCC[N@H+](CC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 ZINC000018127021 556291520 /nfs/dbraw/zinc/29/15/20/556291520.db2.gz MBKLKGGOYNYQAP-UHFFFAOYSA-N 1 1 456.704 4.505 50 30 JJEAMO CCCC[N@@H+](CC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 ZINC000018127021 556291524 /nfs/dbraw/zinc/29/15/24/556291524.db2.gz MBKLKGGOYNYQAP-UHFFFAOYSA-N 1 1 456.704 4.505 50 30 JJEAMO Cc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1Cl ZINC000027534224 556293919 /nfs/dbraw/zinc/29/39/19/556293919.db2.gz HXJXIHAYDYFDJE-WCTVFOPTSA-N 1 1 458.993 4.891 50 30 JJEAMO CCOC(=O)c1c(COc2ccc(C#N)cc2)n(C)c2cc(-c3cccnc3)c(O)c(C[NH+](C)C)c21 ZINC000085393650 569710042 /nfs/dbraw/zinc/71/00/42/569710042.db2.gz TWRMODIYLDUKKF-UHFFFAOYSA-N 1 1 484.556 4.635 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316019 569762001 /nfs/dbraw/zinc/76/20/01/569762001.db2.gz RFTWDLUTNPUVGP-XMMPIXPASA-N 1 1 485.584 4.794 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316019 569762002 /nfs/dbraw/zinc/76/20/02/569762002.db2.gz RFTWDLUTNPUVGP-XMMPIXPASA-N 1 1 485.584 4.794 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316170 569762328 /nfs/dbraw/zinc/76/23/28/569762328.db2.gz KSOPLCLVQOPWPL-QFIPXVFZSA-N 1 1 483.559 4.933 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@H](C)CC ZINC000036341990 569765088 /nfs/dbraw/zinc/76/50/88/569765088.db2.gz YJHXVOSGLZEXEW-QPPBQGQZSA-N 1 1 477.605 4.593 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342126 569765551 /nfs/dbraw/zinc/76/55/51/569765551.db2.gz RFHOMKUYTLXYHD-DEOSSOPVSA-N 1 1 465.569 4.888 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346100 569769032 /nfs/dbraw/zinc/76/90/32/569769032.db2.gz GTBDRHQUFOBLJN-HSZRJFAPSA-N 1 1 465.569 4.888 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346132 569769068 /nfs/dbraw/zinc/76/90/68/569769068.db2.gz VNKDFJRMRNMFQM-RUZDIDTESA-N 1 1 461.606 4.750 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346204 569769203 /nfs/dbraw/zinc/76/92/03/569769203.db2.gz VBYRAIUWCBGBRF-AHKZPQOWSA-N 1 1 491.632 4.826 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346204 569769204 /nfs/dbraw/zinc/76/92/04/569769204.db2.gz VBYRAIUWCBGBRF-AHKZPQOWSA-N 1 1 491.632 4.826 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346306 569769530 /nfs/dbraw/zinc/76/95/30/569769530.db2.gz AKGLHTRWOOHZDM-HSZRJFAPSA-N 1 1 453.558 4.886 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@@H](C)CC ZINC000036346822 569770995 /nfs/dbraw/zinc/77/09/95/569770995.db2.gz JEVVDZCEKWYCSA-UPVQGACJSA-N 1 1 461.606 4.799 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)[C@H](C)CC ZINC000105000724 569848947 /nfs/dbraw/zinc/84/89/47/569848947.db2.gz CVRLLENKLXIKNZ-ZJSXRUAMSA-N 1 1 477.605 4.593 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@H](C)CC ZINC000105009258 569850436 /nfs/dbraw/zinc/85/04/36/569850436.db2.gz YJHXVOSGLZEXEW-ZJSXRUAMSA-N 1 1 477.605 4.593 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)Cc1ccccc1 ZINC000169679462 569869774 /nfs/dbraw/zinc/86/97/74/569869774.db2.gz MDDWEBNJAMAIBC-RPLLCQBOSA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)Cc1ccccc1 ZINC000169679462 569869775 /nfs/dbraw/zinc/86/97/75/569869775.db2.gz MDDWEBNJAMAIBC-RPLLCQBOSA-N 1 1 490.669 4.653 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)[C@@H](C)CC ZINC000169680602 569870633 /nfs/dbraw/zinc/87/06/33/569870633.db2.gz YJHXVOSGLZEXEW-XUZZJYLKSA-N 1 1 477.605 4.593 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C(C)C ZINC000245280902 570062151 /nfs/dbraw/zinc/06/21/51/570062151.db2.gz VPARBBWJDMNOEN-XUZZJYLKSA-N 1 1 456.652 4.599 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000248058725 570073341 /nfs/dbraw/zinc/07/33/41/570073341.db2.gz TYXNDIQYGIEFHO-YIXXDRMTSA-N 1 1 465.569 4.937 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303772 518304051 /nfs/dbraw/zinc/30/40/51/518304051.db2.gz UFARVVXEEXOBGO-QHCPKHFHSA-N 1 1 465.981 4.602 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303772 518304055 /nfs/dbraw/zinc/30/40/55/518304055.db2.gz UFARVVXEEXOBGO-QHCPKHFHSA-N 1 1 465.981 4.602 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1 ZINC000036303615 518304166 /nfs/dbraw/zinc/30/41/66/518304166.db2.gz BNSKYFHORAVCTF-QHCPKHFHSA-N 1 1 480.008 4.849 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304937 518310293 /nfs/dbraw/zinc/31/02/93/518310293.db2.gz DAVCVTCWLMFZMP-RUZDIDTESA-N 1 1 459.590 4.504 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036309425 518712040 /nfs/dbraw/zinc/71/20/40/518712040.db2.gz KAJHCCPNMSSLLJ-ISKFKSNPSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036309425 518712049 /nfs/dbraw/zinc/71/20/49/518712049.db2.gz KAJHCCPNMSSLLJ-ISKFKSNPSA-N 1 1 468.663 4.685 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302450 518723333 /nfs/dbraw/zinc/72/33/33/518723333.db2.gz PYLUQSILEVSFPS-QHCPKHFHSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302450 518723341 /nfs/dbraw/zinc/72/33/41/518723341.db2.gz PYLUQSILEVSFPS-QHCPKHFHSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309386 518724251 /nfs/dbraw/zinc/72/42/51/518724251.db2.gz XMAPQTDBAXUYTQ-GMAHTHKFSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306019 518724301 /nfs/dbraw/zinc/72/43/01/518724301.db2.gz YGCCTOSOPDONTL-QFIPXVFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307722 518983269 /nfs/dbraw/zinc/98/32/69/518983269.db2.gz LGGGIMNRVRPVTD-QFIPXVFZSA-N 1 1 453.558 4.794 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305100 518984274 /nfs/dbraw/zinc/98/42/74/518984274.db2.gz JZZRYANIYMCMKE-QFIPXVFZSA-N 1 1 486.012 4.545 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346734 518994084 /nfs/dbraw/zinc/99/40/84/518994084.db2.gz VUTVOUWRASTOIE-HSZRJFAPSA-N 1 1 469.532 4.779 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346734 518994086 /nfs/dbraw/zinc/99/40/86/518994086.db2.gz VUTVOUWRASTOIE-HSZRJFAPSA-N 1 1 469.532 4.779 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304513 518994592 /nfs/dbraw/zinc/99/45/92/518994592.db2.gz ZVLZWSABMIXIAI-HSZRJFAPSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304513 518994596 /nfs/dbraw/zinc/99/45/96/518994596.db2.gz ZVLZWSABMIXIAI-HSZRJFAPSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOc1ccccc1C[NH+]1CCN(c2cccc3c2C(=O)N(CCc2ccccc2F)C3=O)CC1 ZINC000015002840 519070296 /nfs/dbraw/zinc/07/02/96/519070296.db2.gz KLWUUQPVQMERDF-UHFFFAOYSA-N 1 1 499.586 4.551 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036310287 519297738 /nfs/dbraw/zinc/29/77/38/519297738.db2.gz KEJYLEYRXCQPAG-BKMJKUGQSA-N 1 1 456.652 4.519 50 30 JJEAMO CCOc1cc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2Cl)cc(OCC)c1OCC ZINC000010039079 520669304 /nfs/dbraw/zinc/66/93/04/520669304.db2.gz MRCNFBGGURDQFC-UHFFFAOYSA-N 1 1 455.338 4.861 50 30 JJEAMO CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@@H]3C[N@H+](C)CC[C@H]32)cc1 ZINC000035565470 521182283 /nfs/dbraw/zinc/18/22/83/521182283.db2.gz IAWHPOREQOICED-QVEYQJPYSA-N 1 1 489.641 4.837 50 30 JJEAMO COc1c(Br)cc(C(=[NH2+])NOC(=O)c2ccc(C(F)(F)F)cc2)cc1Br ZINC000012369634 521772469 /nfs/dbraw/zinc/77/24/69/521772469.db2.gz QPEZXWVZJPJLSQ-UHFFFAOYSA-N 1 1 496.077 4.716 50 30 JJEAMO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2C[C@H](C)C[C@@H](C)C2)C1=O ZINC000020685315 524069677 /nfs/dbraw/zinc/06/96/77/524069677.db2.gz DFCYBJFOMVRYPI-IXKUKTJUSA-N 1 1 477.678 4.784 50 30 JJEAMO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+](C)C2CCCCC2)C1=O ZINC000020685397 525779512 /nfs/dbraw/zinc/77/95/12/525779512.db2.gz CNIXCJKKJQTJEG-QYQHSDTDSA-N 1 1 470.042 4.908 50 30 JJEAMO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@H+](C)C2CCCCC2)C1=O ZINC000020685397 525779522 /nfs/dbraw/zinc/77/95/22/525779522.db2.gz CNIXCJKKJQTJEG-QYQHSDTDSA-N 1 1 470.042 4.908 50 30 JJEAMO COc1ccc([C@@](C#N)(CCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1OC ZINC000000638635 553722708 /nfs/dbraw/zinc/72/27/08/553722708.db2.gz KOAMFTIEPGPZSW-HHHXNRCGSA-N 1 1 452.595 4.977 50 30 JJEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1C#N ZINC000008945607 554833538 /nfs/dbraw/zinc/83/35/38/554833538.db2.gz VKHIJXHAUHUXST-UXHICEINSA-N 1 1 477.634 4.583 50 30 JJEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1C#N ZINC000008945607 554833539 /nfs/dbraw/zinc/83/35/39/554833539.db2.gz VKHIJXHAUHUXST-UXHICEINSA-N 1 1 477.634 4.583 50 30 JJEAMO CCCc1cc(N2CC[NH+](Cc3cc(F)ccc3OC)CC2)n2c3ccccc3nc2c1C#N ZINC000019809133 556380330 /nfs/dbraw/zinc/38/03/30/556380330.db2.gz GIHVFYFYEBATHL-UHFFFAOYSA-N 1 1 457.553 4.782 50 30 JJEAMO CN(C)c1ccc(/C=[NH+]/Nc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc1 ZINC000008431513 569589473 /nfs/dbraw/zinc/58/94/73/569589473.db2.gz ZQCXLTOQQVLUSN-JVWAILMASA-N 1 1 457.603 4.897 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316089 569762147 /nfs/dbraw/zinc/76/21/47/569762147.db2.gz GXFOYWRMPNPJCZ-XMMPIXPASA-N 1 1 461.606 4.963 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342098 569765486 /nfs/dbraw/zinc/76/54/86/569765486.db2.gz SNZWYXVUWPJZCH-QHCPKHFHSA-N 1 1 453.558 4.888 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346131 569768956 /nfs/dbraw/zinc/76/89/56/569768956.db2.gz VNKDFJRMRNMFQM-VWLOTQADSA-N 1 1 461.606 4.750 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346099 569769035 /nfs/dbraw/zinc/76/90/35/569769035.db2.gz GTBDRHQUFOBLJN-QHCPKHFHSA-N 1 1 465.569 4.888 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346255 569769426 /nfs/dbraw/zinc/76/94/26/569769426.db2.gz HXEGARIXVFXBON-HSZRJFAPSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346255 569769428 /nfs/dbraw/zinc/76/94/28/569769428.db2.gz HXEGARIXVFXBON-HSZRJFAPSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346361 569769720 /nfs/dbraw/zinc/76/97/20/569769720.db2.gz PWNOWYGKZDZVNX-QHCPKHFHSA-N 1 1 451.542 4.640 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346361 569769722 /nfs/dbraw/zinc/76/97/22/569769722.db2.gz PWNOWYGKZDZVNX-QHCPKHFHSA-N 1 1 451.542 4.640 50 30 JJEAMO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2CCCCCC2)C1=O ZINC000102784849 569823954 /nfs/dbraw/zinc/82/39/54/569823954.db2.gz FZMMQIYUWODTHE-COOPMVRXSA-N 1 1 463.651 4.682 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104984105 569848489 /nfs/dbraw/zinc/84/84/89/569848489.db2.gz JFMXKDOJRJWUQD-VQTJNVASSA-N 1 1 467.368 4.691 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)CC1CC1 ZINC000104999207 569848872 /nfs/dbraw/zinc/84/88/72/569848872.db2.gz PWBLQKHDLBUSRW-RUZDIDTESA-N 1 1 461.606 4.754 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105007572 569849892 /nfs/dbraw/zinc/84/98/92/569849892.db2.gz IYCDYFMWWNABQG-ISKFKSNPSA-N 1 1 491.632 4.847 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245280866 570062073 /nfs/dbraw/zinc/06/20/73/570062073.db2.gz VBYRAIUWCBGBRF-XNMGPUDCSA-N 1 1 491.632 4.826 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245280866 570062074 /nfs/dbraw/zinc/06/20/74/570062074.db2.gz VBYRAIUWCBGBRF-XNMGPUDCSA-N 1 1 491.632 4.826 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306379 518305400 /nfs/dbraw/zinc/30/54/00/518305400.db2.gz DOQRPODKQQZTIP-DEOSSOPVSA-N 1 1 485.584 4.794 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306379 518305406 /nfs/dbraw/zinc/30/54/06/518305406.db2.gz DOQRPODKQQZTIP-DEOSSOPVSA-N 1 1 485.584 4.794 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307029 518306421 /nfs/dbraw/zinc/30/64/21/518306421.db2.gz FZRSQIZQCYAZID-QHCPKHFHSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307029 518306426 /nfs/dbraw/zinc/30/64/26/518306426.db2.gz FZRSQIZQCYAZID-QHCPKHFHSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305250 518310072 /nfs/dbraw/zinc/31/00/72/518310072.db2.gz DUGZTKNUUCDFCS-HSZRJFAPSA-N 1 1 480.008 4.756 50 30 JJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C[C@H](O)COc4cccc5ccccc54)[C@H]3C[C@H]12 ZINC000009353065 518660437 /nfs/dbraw/zinc/66/04/37/518660437.db2.gz AYWGUJVWIMXXNN-AVCOQLNBSA-N 1 1 463.618 4.826 50 30 biogenic JJEAMO C=CCC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309385 518712472 /nfs/dbraw/zinc/71/24/72/518712472.db2.gz XMAPQTDBAXUYTQ-GGAORHGYSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207735 518712689 /nfs/dbraw/zinc/71/26/89/518712689.db2.gz NCILMKPMIPDJGC-LJQANCHMSA-N 1 1 485.650 4.844 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207735 518712695 /nfs/dbraw/zinc/71/26/95/518712695.db2.gz NCILMKPMIPDJGC-LJQANCHMSA-N 1 1 485.650 4.844 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000036309462 518712756 /nfs/dbraw/zinc/71/27/56/518712756.db2.gz VPARBBWJDMNOEN-QPPBQGQZSA-N 1 1 456.652 4.599 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305747 518714855 /nfs/dbraw/zinc/71/48/55/518714855.db2.gz DHTQOLYTJDOJLI-JOCHJYFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CC[NH+](CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)[C@H](OC)c1ccccc1 ZINC000011786975 518770887 /nfs/dbraw/zinc/77/08/87/518770887.db2.gz SLVVNPWLDANBIJ-OAQYLSRUSA-N 1 1 465.575 4.583 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306281 518983730 /nfs/dbraw/zinc/98/37/30/518983730.db2.gz CCXXKYQQXRXYMJ-QFIPXVFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307129 518985564 /nfs/dbraw/zinc/98/55/64/518985564.db2.gz WVOSFKNQSQWJTD-QFIPXVFZSA-N 1 1 451.542 4.546 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306284 518991928 /nfs/dbraw/zinc/99/19/28/518991928.db2.gz CCXXKYQQXRXYMJ-JOCHJYFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305918 518991941 /nfs/dbraw/zinc/99/19/41/518991941.db2.gz RCEVHIXZLKKIEU-JOCHJYFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307132 518994155 /nfs/dbraw/zinc/99/41/55/518994155.db2.gz WVOSFKNQSQWJTD-JOCHJYFZSA-N 1 1 451.542 4.546 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307344 518994733 /nfs/dbraw/zinc/99/47/33/518994733.db2.gz VVLUJMSFSSCXBB-HSZRJFAPSA-N 1 1 465.569 4.794 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036310299 519299412 /nfs/dbraw/zinc/29/94/12/519299412.db2.gz VIZBSGBYERJYNW-SHQCIBLASA-N 1 1 470.679 4.846 50 30 JJEAMO CC[NH+]1CCN(C(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)CC1 ZINC000023435228 556057595 /nfs/dbraw/zinc/05/75/95/556057595.db2.gz INPTXAZYQMTOOK-UHFFFAOYSA-N 1 1 454.618 4.924 50 30 JJEAMO CCCOc1cc(OCCC)c(C#CC#CC[NH+]2CCCCC2)cc1C#CC#CCN1CCCCC1 ZINC000016667079 556150128 /nfs/dbraw/zinc/15/01/28/556150128.db2.gz VKRITAAXVMSXLB-UHFFFAOYSA-N 1 1 484.684 4.946 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301684 569759222 /nfs/dbraw/zinc/75/92/22/569759222.db2.gz CYNRVEAXZNOEBY-HSZRJFAPSA-N 1 1 498.023 4.858 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccc(F)cc1 ZINC000036312947 569760441 /nfs/dbraw/zinc/76/04/41/569760441.db2.gz MDUDCYKJMXEIEG-DEOSSOPVSA-N 1 1 465.569 4.647 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccc(F)cc1 ZINC000036312947 569760442 /nfs/dbraw/zinc/76/04/42/569760442.db2.gz MDUDCYKJMXEIEG-DEOSSOPVSA-N 1 1 465.569 4.647 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316240 569762331 /nfs/dbraw/zinc/76/23/31/569762331.db2.gz LJCUSVJNKSCJTQ-DEOSSOPVSA-N 1 1 461.606 4.696 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342099 569765417 /nfs/dbraw/zinc/76/54/17/569765417.db2.gz SNZWYXVUWPJZCH-HSZRJFAPSA-N 1 1 453.558 4.888 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345815 569768188 /nfs/dbraw/zinc/76/81/88/569768188.db2.gz WKFBWIZGKBVXLM-QHCPKHFHSA-N 1 1 465.569 4.587 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C ZINC000036346234 569769167 /nfs/dbraw/zinc/76/91/67/569769167.db2.gz HDJKWMXUXOCHHH-XMMPIXPASA-N 1 1 465.569 4.581 50 30 JJEAMO CCCCCCCCCC(=O)N1CCN(c2nc(C[N@@H+](CC)Cc3ccccc3)cc(=O)[nH]2)CC1 ZINC000103243292 569834026 /nfs/dbraw/zinc/83/40/26/569834026.db2.gz VLGMOHPTBWGXDC-UHFFFAOYSA-N 1 1 481.685 4.581 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000105004531 569850011 /nfs/dbraw/zinc/85/00/11/569850011.db2.gz KEJYLEYRXCQPAG-NVQXNPDNSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000245309659 570063034 /nfs/dbraw/zinc/06/30/34/570063034.db2.gz FAGWXHRYXJSUFW-OIKPOIBNSA-N 1 1 450.579 4.567 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000245309659 570063035 /nfs/dbraw/zinc/06/30/35/570063035.db2.gz FAGWXHRYXJSUFW-OIKPOIBNSA-N 1 1 450.579 4.567 50 30 JJEAMO O=C1C(=Nc2ccc(Br)cc2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000252622695 570087717 /nfs/dbraw/zinc/08/77/17/570087717.db2.gz OASNQIBLTDTCDZ-UHFFFAOYSA-N 1 1 489.417 4.692 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CC1 ZINC000036305248 518300013 /nfs/dbraw/zinc/30/00/13/518300013.db2.gz DUGZTKNUUCDFCS-QHCPKHFHSA-N 1 1 480.008 4.756 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC(C)C ZINC000036303991 518302687 /nfs/dbraw/zinc/30/26/87/518302687.db2.gz RIGLTMCYDQBXKP-QHCPKHFHSA-N 1 1 483.559 4.720 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306708 518715444 /nfs/dbraw/zinc/71/54/44/518715444.db2.gz ZPRJDHFJCNKUPU-OAQYLSRUSA-N 1 1 453.558 4.794 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303806 518716302 /nfs/dbraw/zinc/71/63/02/518716302.db2.gz MKQOGTOWULTUOX-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303806 518716309 /nfs/dbraw/zinc/71/63/09/518716309.db2.gz MKQOGTOWULTUOX-HSZRJFAPSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCC[C@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207736 518724334 /nfs/dbraw/zinc/72/43/34/518724334.db2.gz NCILMKPMIPDJGC-IBGZPJMESA-N 1 1 485.650 4.844 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207736 518724337 /nfs/dbraw/zinc/72/43/37/518724337.db2.gz NCILMKPMIPDJGC-IBGZPJMESA-N 1 1 485.650 4.844 50 30 JJEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[N@H+](C)Cc1ccccc1 ZINC000035991751 518838949 /nfs/dbraw/zinc/83/89/49/518838949.db2.gz UCHFYSJZELZXCE-QHCPKHFHSA-N 1 1 453.970 4.542 50 30 JJEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[N@@H+](C)Cc1ccccc1 ZINC000035991751 518838953 /nfs/dbraw/zinc/83/89/53/518838953.db2.gz UCHFYSJZELZXCE-QHCPKHFHSA-N 1 1 453.970 4.542 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[NH+]1CCCCC1 ZINC000035991194 518840405 /nfs/dbraw/zinc/84/04/05/518840405.db2.gz YMWSHHKALVECCK-HXUWFJFHSA-N 1 1 452.382 4.549 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@@H]1C ZINC000035991196 518841752 /nfs/dbraw/zinc/84/17/52/518841752.db2.gz AGSSNBZLRHGIIR-YCRPNKLZSA-N 1 1 466.409 4.937 50 30 JJEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@@H]1C ZINC000035991196 518841761 /nfs/dbraw/zinc/84/17/61/518841761.db2.gz AGSSNBZLRHGIIR-YCRPNKLZSA-N 1 1 466.409 4.937 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305915 518983960 /nfs/dbraw/zinc/98/39/60/518983960.db2.gz RCEVHIXZLKKIEU-QFIPXVFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303656 518984523 /nfs/dbraw/zinc/98/45/23/518984523.db2.gz JHFRZGOUIDOGIP-QHCPKHFHSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303656 518984531 /nfs/dbraw/zinc/98/45/31/518984531.db2.gz JHFRZGOUIDOGIP-QHCPKHFHSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302036 518992992 /nfs/dbraw/zinc/99/29/92/518992992.db2.gz PFAJHTUSMCEIGM-HSZRJFAPSA-N 1 1 465.594 4.756 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036310289 519297712 /nfs/dbraw/zinc/29/77/12/519297712.db2.gz KEJYLEYRXCQPAG-ATIYNZHBSA-N 1 1 456.652 4.519 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000036308720 519298598 /nfs/dbraw/zinc/29/85/98/519298598.db2.gz NUZYSQVROPZGFH-QDPGVEIFSA-N 1 1 477.605 4.900 50 30 JJEAMO C=C[C@@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)CC1CC1 ZINC000036310291 519299522 /nfs/dbraw/zinc/29/95/22/519299522.db2.gz PBEBVHTWVVKQFJ-YIXXDRMTSA-N 1 1 468.663 4.519 50 30 JJEAMO CCCCC[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)[C@H](C)CCC ZINC000048343198 520154108 /nfs/dbraw/zinc/15/41/08/520154108.db2.gz DZVDJWUEULWEMI-HXUWFJFHSA-N 1 1 464.676 4.557 50 30 JJEAMO CCCCC[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)[C@H](C)CCC ZINC000048343198 520154118 /nfs/dbraw/zinc/15/41/18/520154118.db2.gz DZVDJWUEULWEMI-HXUWFJFHSA-N 1 1 464.676 4.557 50 30 JJEAMO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672964 520605603 /nfs/dbraw/zinc/60/56/03/520605603.db2.gz GPURDRPHBHGNAK-GIGWZHCTSA-N 1 1 488.676 4.997 50 30 JJEAMO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672956 520605767 /nfs/dbraw/zinc/60/57/67/520605767.db2.gz GPURDRPHBHGNAK-FUFSCUOVSA-N 1 1 488.676 4.997 50 30 JJEAMO CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@@H]3C[N@H+](C)CC[C@@H]32)cc1 ZINC000003237264 521183444 /nfs/dbraw/zinc/18/34/44/521183444.db2.gz IAWHPOREQOICED-SDCKXUNNSA-N 1 1 489.641 4.837 50 30 JJEAMO COc1ccc(/C=N/n2c(C)nc3c4ccccc4[nH]c3c2=O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000002342743 554156950 /nfs/dbraw/zinc/15/69/50/554156950.db2.gz HHTCHYVNZVXWES-RWPZCVJISA-N 1 1 457.578 4.699 50 30 JJEAMO N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)CCCC2 ZINC000009744811 555476279 /nfs/dbraw/zinc/47/62/79/555476279.db2.gz AUNUUYKKLBUEKA-HXUWFJFHSA-N 1 1 451.592 4.826 50 30 JJEAMO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)c1C#N ZINC000023053532 556002743 /nfs/dbraw/zinc/00/27/43/556002743.db2.gz HZYFYWGLIFLKQS-UHFFFAOYSA-N 1 1 474.561 4.730 50 30 JJEAMO C[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000018045582 556279860 /nfs/dbraw/zinc/27/98/60/556279860.db2.gz UNTAKIVWSNTYBD-MRXNPFEDSA-N 1 1 466.788 4.683 50 30 JJEAMO C[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccccc2Cl)C1=O ZINC000100092315 569752766 /nfs/dbraw/zinc/75/27/66/569752766.db2.gz YKJIPIIKACNVIC-HNNXBMFYSA-N 1 1 474.316 4.971 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301681 569759234 /nfs/dbraw/zinc/75/92/34/569759234.db2.gz CYNRVEAXZNOEBY-QHCPKHFHSA-N 1 1 498.023 4.858 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316358 569762761 /nfs/dbraw/zinc/76/27/61/569762761.db2.gz VFJGFJMVARMKLE-DEOSSOPVSA-N 1 1 491.632 4.704 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036316478 569762989 /nfs/dbraw/zinc/76/29/89/569762989.db2.gz RQPHUSOFPXXODW-QFIPXVFZSA-N 1 1 465.569 4.589 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC(C)C ZINC000036342034 569765218 /nfs/dbraw/zinc/76/52/18/569765218.db2.gz ZOHXKVKRJZBEGS-DEOSSOPVSA-N 1 1 465.569 4.581 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C ZINC000036345975 569768572 /nfs/dbraw/zinc/76/85/72/569768572.db2.gz YULSOLMYEJCQNV-QHCPKHFHSA-N 1 1 465.569 4.581 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346788 569770906 /nfs/dbraw/zinc/77/09/06/569770906.db2.gz PDNPOPQJHCLHJM-XMMPIXPASA-N 1 1 461.606 4.657 50 30 JJEAMO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@@H](C)c1ccc(C#N)cc1 ZINC000040135384 569817443 /nfs/dbraw/zinc/81/74/43/569817443.db2.gz NMCIXNDCYVBTAB-FQEVSTJZSA-N 1 1 455.562 4.868 50 30 JJEAMO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@@H](C)c1ccc(C#N)cc1 ZINC000040135384 569817444 /nfs/dbraw/zinc/81/74/44/569817444.db2.gz NMCIXNDCYVBTAB-FQEVSTJZSA-N 1 1 455.562 4.868 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104984103 569848580 /nfs/dbraw/zinc/84/85/80/569848580.db2.gz JFMXKDOJRJWUQD-WOJBJXKFSA-N 1 1 467.368 4.691 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)CCC ZINC000036309422 518748374 /nfs/dbraw/zinc/74/83/74/518748374.db2.gz UKQMKUDCZGKIEF-GGAORHGYSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)CCC ZINC000036309422 518748379 /nfs/dbraw/zinc/74/83/79/518748379.db2.gz UKQMKUDCZGKIEF-GGAORHGYSA-N 1 1 456.652 4.519 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC ZINC000036309259 518748899 /nfs/dbraw/zinc/74/88/99/518748899.db2.gz PXHGVYUAWJOPQH-URXFXBBRSA-N 1 1 456.652 4.635 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC ZINC000036309259 518748904 /nfs/dbraw/zinc/74/89/04/518748904.db2.gz PXHGVYUAWJOPQH-URXFXBBRSA-N 1 1 456.652 4.635 50 30 JJEAMO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871955 518931396 /nfs/dbraw/zinc/93/13/96/518931396.db2.gz MOIGOBBSAICLMG-RBBKRZOGSA-N 1 1 463.931 4.524 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303078 518992274 /nfs/dbraw/zinc/99/22/74/518992274.db2.gz TVXYZMOMWAMRFC-XMMPIXPASA-N 1 1 479.621 4.547 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303078 518992280 /nfs/dbraw/zinc/99/22/80/518992280.db2.gz TVXYZMOMWAMRFC-XMMPIXPASA-N 1 1 479.621 4.547 50 30 JJEAMO C=CC[C@@](O)(c1ccc(Br)cc1)[C@@H](C[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000020868681 519109967 /nfs/dbraw/zinc/10/99/67/519109967.db2.gz IRJSMUDZTVNPGC-FCHUYYIVSA-N 1 1 450.804 4.982 50 30 JJEAMO C=C[C@](C)(O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036308837 519305253 /nfs/dbraw/zinc/30/52/53/519305253.db2.gz TYXNDIQYGIEFHO-HOFKKMOUSA-N 1 1 465.569 4.937 50 30 JJEAMO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCC[NH+]2CCOCC2)cc1 ZINC000020477265 524690802 /nfs/dbraw/zinc/69/08/02/524690802.db2.gz BGLAKGZUOQXVDX-UHFFFAOYSA-N 1 1 453.590 4.701 50 30 JJEAMO Cc1cc(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2Cl)cc(C)c1Br ZINC000016193335 525367051 /nfs/dbraw/zinc/36/70/51/525367051.db2.gz IUDLSYISOFVIDR-UHFFFAOYSA-N 1 1 460.155 4.810 50 30 JJEAMO COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCC[N@H+]5CCCC[C@H]35)CO4)C2=O)c1OC ZINC000020762351 525767349 /nfs/dbraw/zinc/76/73/49/525767349.db2.gz SXPHASSASUCBGN-KESFALLWSA-N 1 1 490.600 4.736 50 30 biogenic JJEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N ZINC000008945600 554833496 /nfs/dbraw/zinc/83/34/96/554833496.db2.gz VKHIJXHAUHUXST-PMACEKPBSA-N 1 1 477.634 4.583 50 30 JJEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N ZINC000008945600 554833498 /nfs/dbraw/zinc/83/34/98/554833498.db2.gz VKHIJXHAUHUXST-PMACEKPBSA-N 1 1 477.634 4.583 50 30 JJEAMO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2cc(F)ccc2OC)CC1 ZINC000020057683 555620650 /nfs/dbraw/zinc/62/06/50/555620650.db2.gz BKMWLNJZIPNFSR-UHFFFAOYSA-N 1 1 457.553 4.700 50 30 JJEAMO C=CCn1c(SCC(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 ZINC000023053388 556002323 /nfs/dbraw/zinc/00/23/23/556002323.db2.gz KNIVAFSMHWEJJN-LJQANCHMSA-N 1 1 482.053 4.782 50 30 JJEAMO CCOCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(C#N)cc1 ZINC000035844923 569715607 /nfs/dbraw/zinc/71/56/07/569715607.db2.gz KRTXZQRQDHUURO-UHFFFAOYSA-N 1 1 473.617 4.960 50 30 JJEAMO CCOCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(C#N)cc1 ZINC000035844923 569715608 /nfs/dbraw/zinc/71/56/08/569715608.db2.gz KRTXZQRQDHUURO-UHFFFAOYSA-N 1 1 473.617 4.960 50 30 JJEAMO C[NH+]1CCN([C@H]2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=S)C2(C)C)CC1 ZINC000097785042 569745867 /nfs/dbraw/zinc/74/58/67/569745867.db2.gz RAXPELYZNVJZNU-SXHXIUBKSA-N 1 1 450.696 4.844 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(C)C(C)C)Cc1cccc(C)c1 ZINC000036249916 569758168 /nfs/dbraw/zinc/75/81/68/569758168.db2.gz CWKOOEZNWXFYSW-VWLOTQADSA-N 1 1 461.606 4.508 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302151 569759231 /nfs/dbraw/zinc/75/92/31/569759231.db2.gz GUKFMOOOYCCKOM-HSZRJFAPSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302151 569759232 /nfs/dbraw/zinc/75/92/32/569759232.db2.gz GUKFMOOOYCCKOM-HSZRJFAPSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316171 569762422 /nfs/dbraw/zinc/76/24/22/569762422.db2.gz KSOPLCLVQOPWPL-JOCHJYFZSA-N 1 1 483.559 4.933 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036342063 569765221 /nfs/dbraw/zinc/76/52/21/569765221.db2.gz MHRBFSHNYXINQS-HSZRJFAPSA-N 1 1 453.558 4.886 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036345997 569768862 /nfs/dbraw/zinc/76/88/62/569768862.db2.gz UJVVIIGFGIRIJS-JOCHJYFZSA-N 1 1 453.558 4.888 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036345997 569768863 /nfs/dbraw/zinc/76/88/63/569768863.db2.gz UJVVIIGFGIRIJS-JOCHJYFZSA-N 1 1 453.558 4.888 50 30 JJEAMO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@H](C)c1ccc(C#N)cc1 ZINC000040135385 569817403 /nfs/dbraw/zinc/81/74/03/569817403.db2.gz NMCIXNDCYVBTAB-HXUWFJFHSA-N 1 1 455.562 4.868 50 30 JJEAMO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@H](C)c1ccc(C#N)cc1 ZINC000040135385 569817404 /nfs/dbraw/zinc/81/74/04/569817404.db2.gz NMCIXNDCYVBTAB-HXUWFJFHSA-N 1 1 455.562 4.868 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000105006874 569849917 /nfs/dbraw/zinc/84/99/17/569849917.db2.gz RQMSSRYXCQMBLU-ISKFKSNPSA-N 1 1 461.606 4.838 50 30 JJEAMO Cc1c[nH]c2nc(Nc3ccc(N4CC[NH+](C)CC4)c(F)c3)nc(-c3cccc(CC#N)c3)c12 ZINC000143157631 569867643 /nfs/dbraw/zinc/86/76/43/569867643.db2.gz BCFKACXAIBEPKR-UHFFFAOYSA-N 1 1 455.541 4.634 50 30 in-vitro JJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000245280893 570062108 /nfs/dbraw/zinc/06/21/08/570062108.db2.gz VOBLLEBQDQYVLJ-DHIUTWEWSA-N 1 1 495.595 4.563 50 30 JJEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@H]1C ZINC000245325499 570064224 /nfs/dbraw/zinc/06/42/24/570064224.db2.gz AGSSNBZLRHGIIR-VFNWGFHPSA-N 1 1 466.409 4.937 50 30 JJEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@H]1C ZINC000245325499 570064225 /nfs/dbraw/zinc/06/42/25/570064225.db2.gz AGSSNBZLRHGIIR-VFNWGFHPSA-N 1 1 466.409 4.937 50 30 JJEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330436 570066709 /nfs/dbraw/zinc/06/67/09/570066709.db2.gz YOJQSMOGKGNHNX-LADGPHEKSA-N 1 1 470.679 4.909 50 30 JJEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N ZINC000252444041 570080655 /nfs/dbraw/zinc/08/06/55/570080655.db2.gz VKHIJXHAUHUXST-VQTJNVASSA-N 1 1 477.634 4.583 50 30 JJEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N ZINC000252444041 570080657 /nfs/dbraw/zinc/08/06/57/570080657.db2.gz VKHIJXHAUHUXST-VQTJNVASSA-N 1 1 477.634 4.583 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000102752425 130291038 /nfs/dbraw/zinc/29/10/38/130291038.db2.gz FAGWXHRYXJSUFW-IEUSDUHPSA-N 1 1 450.579 4.567 50 30 JJEAMO C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000102752425 130291042 /nfs/dbraw/zinc/29/10/42/130291042.db2.gz FAGWXHRYXJSUFW-IEUSDUHPSA-N 1 1 450.579 4.567 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301889 518298652 /nfs/dbraw/zinc/29/86/52/518298652.db2.gz XHNHUQATRUROHX-QHCPKHFHSA-N 1 1 498.023 4.858 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246133 518298747 /nfs/dbraw/zinc/29/87/47/518298747.db2.gz ASNNKAHTNLEGQX-MHZLTWQESA-N 1 1 487.644 4.763 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305061 518300421 /nfs/dbraw/zinc/30/04/21/518300421.db2.gz MNKFWUSRKKJVMK-QFIPXVFZSA-N 1 1 480.008 4.756 50 30 JJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307521 518304844 /nfs/dbraw/zinc/30/48/44/518304844.db2.gz BTHVGHDDTUWKNV-QHCPKHFHSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307521 518304850 /nfs/dbraw/zinc/30/48/50/518304850.db2.gz BTHVGHDDTUWKNV-QHCPKHFHSA-N 1 1 489.547 4.624 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1 ZINC000036305064 518310494 /nfs/dbraw/zinc/31/04/94/518310494.db2.gz MNKFWUSRKKJVMK-JOCHJYFZSA-N 1 1 480.008 4.756 50 30 JJEAMO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000036309541 518714309 /nfs/dbraw/zinc/71/43/09/518714309.db2.gz DRYQRDKAMSGNRH-ZJSXRUAMSA-N 1 1 456.652 4.599 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306016 518716837 /nfs/dbraw/zinc/71/68/37/518716837.db2.gz YGCCTOSOPDONTL-JOCHJYFZSA-N 1 1 465.594 4.664 50 30 JJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)Cc1ccccc1 ZINC000036309007 518754402 /nfs/dbraw/zinc/75/44/02/518754402.db2.gz OIZHXNLGSUXXDG-SHQCIBLASA-N 1 1 490.669 4.653 50 30 JJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)Cc1ccccc1 ZINC000036309007 518754407 /nfs/dbraw/zinc/75/44/07/518754407.db2.gz OIZHXNLGSUXXDG-SHQCIBLASA-N 1 1 490.669 4.653 50 30 JJEAMO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871954 518920598 /nfs/dbraw/zinc/92/05/98/518920598.db2.gz MOIGOBBSAICLMG-IFMALSPDSA-N 1 1 463.931 4.524 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304561 518982775 /nfs/dbraw/zinc/98/27/75/518982775.db2.gz UITKBEOPXAIZRU-QHCPKHFHSA-N 1 1 465.594 4.757 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C(C)C ZINC000036305457 518986417 /nfs/dbraw/zinc/98/64/17/518986417.db2.gz PHHRVNUHEVQDEX-QFIPXVFZSA-N 1 1 465.594 4.662 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000036306838 518986488 /nfs/dbraw/zinc/98/64/88/518986488.db2.gz VOBLLEBQDQYVLJ-GOTSBHOMSA-N 1 1 495.595 4.563 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302147 518989197 /nfs/dbraw/zinc/98/91/97/518989197.db2.gz GUKFMOOOYCCKOM-QHCPKHFHSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302147 518989203 /nfs/dbraw/zinc/98/92/03/518989203.db2.gz GUKFMOOOYCCKOM-QHCPKHFHSA-N 1 1 463.578 4.510 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303658 518990992 /nfs/dbraw/zinc/99/09/92/518990992.db2.gz JHFRZGOUIDOGIP-HSZRJFAPSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303658 518991000 /nfs/dbraw/zinc/99/10/00/518991000.db2.gz JHFRZGOUIDOGIP-HSZRJFAPSA-N 1 1 486.012 4.638 50 30 JJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307594 518992376 /nfs/dbraw/zinc/99/23/76/518992376.db2.gz CZCUEAVFPISZQR-JOCHJYFZSA-N 1 1 453.558 4.792 50 30 JJEAMO C=CCOc1ccccc1C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1 ZINC000015066806 519069600 /nfs/dbraw/zinc/06/96/00/519069600.db2.gz KHNBZXAXCVBSHK-UHFFFAOYSA-N 1 1 485.559 4.509 50 30 JJEAMO COc1ccc(/N=C2/[C@H](N3CC[NH+](C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000033435859 523469944 /nfs/dbraw/zinc/46/99/44/523469944.db2.gz BISRRZAICLUVCV-MSJKFPMMSA-N 1 1 481.040 4.992 50 30 JJEAMO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2C[C@H](C)C[C@@H](C)C2)C1=O ZINC000020685374 525779356 /nfs/dbraw/zinc/77/93/56/525779356.db2.gz MDUUTQAHVAOYNB-XQNSMQMCSA-N 1 1 470.042 4.621 50 30 JJEAMO COc1ccc([C@](C#N)(CCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1OC ZINC000000638640 553722719 /nfs/dbraw/zinc/72/27/19/553722719.db2.gz KOAMFTIEPGPZSW-MHZLTWQESA-N 1 1 452.595 4.977 50 30 JJEAMO COc1ccc(C[N@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1OC ZINC000035361957 569682323 /nfs/dbraw/zinc/68/23/23/569682323.db2.gz OIAIVSIIVUZNCT-VTTGIDTASA-N 1 1 495.616 4.826 50 30 biogenic JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036316074 569762055 /nfs/dbraw/zinc/76/20/55/569762055.db2.gz VDOUYLSVLOAYEW-AHWVRZQESA-N 1 1 491.632 4.732 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316088 569762133 /nfs/dbraw/zinc/76/21/33/569762133.db2.gz GXFOYWRMPNPJCZ-DEOSSOPVSA-N 1 1 461.606 4.963 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316192 569762382 /nfs/dbraw/zinc/76/23/82/569762382.db2.gz MXPHGMUMNUGZKT-NRFANRHFSA-N 1 1 451.542 4.546 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316399 569762732 /nfs/dbraw/zinc/76/27/32/569762732.db2.gz IYCDYFMWWNABQG-LADGPHEKSA-N 1 1 491.632 4.847 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036316398 569762755 /nfs/dbraw/zinc/76/27/55/569762755.db2.gz IYCDYFMWWNABQG-UPVQGACJSA-N 1 1 491.632 4.847 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036316359 569762791 /nfs/dbraw/zinc/76/27/91/569762791.db2.gz VFJGFJMVARMKLE-XMMPIXPASA-N 1 1 491.632 4.704 50 30 JJEAMO C[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100567303 569764904 /nfs/dbraw/zinc/76/49/04/569764904.db2.gz UNTAKIVWSNTYBD-INIZCTEOSA-N 1 1 466.788 4.683 50 30 JJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342106 569765476 /nfs/dbraw/zinc/76/54/76/569765476.db2.gz RPSRGBMHEFOAPL-AHWVRZQESA-N 1 1 495.595 4.657 50 30 JJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342106 569765477 /nfs/dbraw/zinc/76/54/77/569765477.db2.gz RPSRGBMHEFOAPL-AHWVRZQESA-N 1 1 495.595 4.657 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036345816 569768216 /nfs/dbraw/zinc/76/82/16/569768216.db2.gz WKFBWIZGKBVXLM-HSZRJFAPSA-N 1 1 465.569 4.587 50 30 JJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346787 569770820 /nfs/dbraw/zinc/77/08/20/569770820.db2.gz PDNPOPQJHCLHJM-DEOSSOPVSA-N 1 1 461.606 4.657 50 30 JJEAMO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O ZINC000101682871 569802906 /nfs/dbraw/zinc/80/29/06/569802906.db2.gz MDUUTQAHVAOYNB-VEDLTVQRSA-N 1 1 470.042 4.621 50 30 JJEAMO O=C1/C(=N\c2ccc(F)c(Cl)c2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000103681529 569836995 /nfs/dbraw/zinc/83/69/95/569836995.db2.gz ILPLYSRNTUCMGZ-GNVQSUKOSA-N 1 1 462.956 4.722 50 30 JJEAMO C#CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000104996294 569848811 /nfs/dbraw/zinc/84/88/11/569848811.db2.gz ASNNKAHTNLEGQX-HHHXNRCGSA-N 1 1 487.644 4.763 50 30 JJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)[C@H](C)CC ZINC000105011930 569850855 /nfs/dbraw/zinc/85/08/55/569850855.db2.gz JEVVDZCEKWYCSA-ISKFKSNPSA-N 1 1 461.606 4.799 50 30 JJEAMO C=CCC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330134 570066499 /nfs/dbraw/zinc/06/64/99/570066499.db2.gz XMAPQTDBAXUYTQ-FYYLOGMGSA-N 1 1 456.652 4.519 50 30 JJEAMO