smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[N@@H+](Cc1nc2cc(OC)c(OC)cc2c(N2CCC(C(=O)OC)CC2)n1)C1CCCCC1 ZINC000011869039 518263463 /nfs/dbraw/zinc/26/34/63/518263463.db2.gz MTAVMOCQOZGGQF-UHFFFAOYSA-N 1 1 480.609 3.804 50 30 JHEAMO C#CC[N@H+](Cc1nc2cc(OC)c(OC)cc2c(N2CCC(C(=O)OC)CC2)n1)C1CCCCC1 ZINC000011869039 518263474 /nfs/dbraw/zinc/26/34/74/518263474.db2.gz MTAVMOCQOZGGQF-UHFFFAOYSA-N 1 1 480.609 3.804 50 30 JHEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309567 518715333 /nfs/dbraw/zinc/71/53/33/518715333.db2.gz ULSBXFDAHUQPPY-OFNKIYASSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309567 518715342 /nfs/dbraw/zinc/71/53/42/518715342.db2.gz ULSBXFDAHUQPPY-OFNKIYASSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310143 518716440 /nfs/dbraw/zinc/71/64/40/518716440.db2.gz LXMOYNFEOQHFJI-OFNKIYASSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310143 518716449 /nfs/dbraw/zinc/71/64/49/518716449.db2.gz LXMOYNFEOQHFJI-OFNKIYASSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COCC(C)C ZINC000036309708 518751228 /nfs/dbraw/zinc/75/12/28/518751228.db2.gz GKKPJRJKIVLCBZ-QPPBQGQZSA-N 1 1 490.641 3.914 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COCC(C)C ZINC000036309708 518751231 /nfs/dbraw/zinc/75/12/31/518751231.db2.gz GKKPJRJKIVLCBZ-QPPBQGQZSA-N 1 1 490.641 3.914 50 30 JHEAMO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCOc3ccccc3)C[C@H]12 ZINC000035872011 518931316 /nfs/dbraw/zinc/93/13/16/518931316.db2.gz CTNWCIPAOXYXMJ-JTHBVZDNSA-N 1 1 459.512 3.750 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309557 518980665 /nfs/dbraw/zinc/98/06/65/518980665.db2.gz BKGAFTQCMHUECS-WIOPSUGQSA-N 1 1 484.662 3.837 50 30 JHEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368640 534968555 /nfs/dbraw/zinc/96/85/55/534968555.db2.gz WMKDJZSQJZQRCZ-CJJGVWJISA-N 1 1 491.632 3.924 50 30 JHEAMO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000008987596 554850185 /nfs/dbraw/zinc/85/01/85/554850185.db2.gz ZMYSKYRBQJGODW-NRFANRHFSA-N 1 1 497.393 3.935 50 30 JHEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC(C)C)c2)c(O)c1 ZINC000020309712 555767386 /nfs/dbraw/zinc/76/73/86/555767386.db2.gz OXMXXRKQBVMVOE-QHCPKHFHSA-N 1 1 468.550 3.718 50 30 JHEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(Cl)cc1 ZINC000020310175 555767998 /nfs/dbraw/zinc/76/79/98/555767998.db2.gz GQCJUGYVSNZERE-NRFANRHFSA-N 1 1 458.942 3.974 50 30 JHEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 ZINC000023450968 556065639 /nfs/dbraw/zinc/06/56/39/556065639.db2.gz UPBQIHSETXCAHY-XMMPIXPASA-N 1 1 472.614 3.695 50 30 JHEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 ZINC000023450968 556065641 /nfs/dbraw/zinc/06/56/41/556065641.db2.gz UPBQIHSETXCAHY-XMMPIXPASA-N 1 1 472.614 3.695 50 30 JHEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000105003434 569849334 /nfs/dbraw/zinc/84/93/34/569849334.db2.gz ULSBXFDAHUQPPY-NFBKMPQASA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000105003434 569849335 /nfs/dbraw/zinc/84/93/35/569849335.db2.gz ULSBXFDAHUQPPY-NFBKMPQASA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)CC(C)C ZINC000036207697 128298578 /nfs/dbraw/zinc/29/85/78/128298578.db2.gz BFRANZKMFUKXEH-SFHVURJKSA-N 1 1 487.622 3.690 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)CC(C)C ZINC000036207697 128298583 /nfs/dbraw/zinc/29/85/83/128298583.db2.gz BFRANZKMFUKXEH-SFHVURJKSA-N 1 1 487.622 3.690 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207160 518298182 /nfs/dbraw/zinc/29/81/82/518298182.db2.gz NUKLQASDKLLVKH-SFHVURJKSA-N 1 1 469.607 3.519 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207160 518298187 /nfs/dbraw/zinc/29/81/87/518298187.db2.gz NUKLQASDKLLVKH-SFHVURJKSA-N 1 1 469.607 3.519 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303084 518308820 /nfs/dbraw/zinc/30/88/20/518308820.db2.gz VSIZVRORLMSHBC-XMMPIXPASA-N 1 1 477.605 3.995 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303084 518308824 /nfs/dbraw/zinc/30/88/24/518308824.db2.gz VSIZVRORLMSHBC-XMMPIXPASA-N 1 1 477.605 3.995 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309339 518984362 /nfs/dbraw/zinc/98/43/62/518984362.db2.gz TUUCXDDKOJOLEN-UNMCSNQZSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309817 518991640 /nfs/dbraw/zinc/99/16/40/518991640.db2.gz VMTBNURSOZLROA-OFNKIYASSA-N 1 1 476.614 3.668 50 30 JHEAMO CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=[NH2+])c1ccc(I)cc1 ZINC000006211603 554520009 /nfs/dbraw/zinc/52/00/09/554520009.db2.gz RXINMCJNJUULGI-UHFFFAOYSA-N 1 1 458.683 3.966 50 30 JHEAMO C=C(Cl)Cn1c2cc3c(cc2cc(C[NH+]2CCN(Cc4ccccc4)CC2)c1=O)OCO3 ZINC000019836922 555507250 /nfs/dbraw/zinc/50/72/50/555507250.db2.gz FEAKCXDQSUEEST-UHFFFAOYSA-N 1 1 451.954 3.801 50 30 JHEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000020109592 555645515 /nfs/dbraw/zinc/64/55/15/555645515.db2.gz IOVULHZHOVLNQY-HSZRJFAPSA-N 1 1 483.996 3.611 50 30 JHEAMO Cc1cc(N(CCC#N)C(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)ccc1Cl ZINC000012796349 556113686 /nfs/dbraw/zinc/11/36/86/556113686.db2.gz FXGQWXVOLISFSN-UHFFFAOYSA-N 1 1 454.958 3.951 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@@H]1CCCO1 ZINC000036314011 569761591 /nfs/dbraw/zinc/76/15/91/569761591.db2.gz RXWZAUHHMKIVHV-ZEQRLZLVSA-N 1 1 467.610 3.570 50 30 JHEAMO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102863094 569825238 /nfs/dbraw/zinc/82/52/38/569825238.db2.gz GHROUYLBIBMBIX-SBXHHDGASA-N 1 1 482.552 3.759 50 30 JHEAMO Cc1cc(C)c[n+](CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1 ZINC000104263926 569844357 /nfs/dbraw/zinc/84/43/57/569844357.db2.gz IYXAERNOPBPGQY-BSYVCWPDSA-N 1 1 451.419 3.832 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000245280337 570061701 /nfs/dbraw/zinc/06/17/01/570061701.db2.gz NFGNGQIVZGRVBL-HYBUGGRVSA-N 1 1 488.650 3.537 50 30 JHEAMO Cc1cc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C ZINC000102377713 130124873 /nfs/dbraw/zinc/12/48/73/130124873.db2.gz ZBGPAEXSUIRZBX-NPJIAGGLSA-N 1 1 494.588 3.632 50 30 JHEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309106 518714999 /nfs/dbraw/zinc/71/49/99/518714999.db2.gz BZRRATGVARTWAK-QPPBQGQZSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309106 518715004 /nfs/dbraw/zinc/71/50/04/518715004.db2.gz BZRRATGVARTWAK-QPPBQGQZSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310145 518724197 /nfs/dbraw/zinc/72/41/97/518724197.db2.gz LXMOYNFEOQHFJI-REWPJTCUSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310145 518724198 /nfs/dbraw/zinc/72/41/98/518724198.db2.gz LXMOYNFEOQHFJI-REWPJTCUSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)CC1CC1 ZINC000036309516 518981277 /nfs/dbraw/zinc/98/12/77/518981277.db2.gz VECJETCDGFPVQP-DHLKQENFSA-N 1 1 484.662 3.837 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036309429 518983499 /nfs/dbraw/zinc/98/34/99/518983499.db2.gz LVAJJECLVILEKJ-LADGPHEKSA-N 1 1 484.662 3.921 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036309429 518983503 /nfs/dbraw/zinc/98/35/03/518983503.db2.gz LVAJJECLVILEKJ-LADGPHEKSA-N 1 1 484.662 3.921 50 30 JHEAMO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([N@@H+](C)Cc1nc3ccccc3s1)C2 ZINC000014732136 519288536 /nfs/dbraw/zinc/28/85/36/519288536.db2.gz NYDSWRSDIMMXFP-QGZVFWFLSA-N 1 1 467.664 3.857 50 30 JHEAMO COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(C#CC(C)(C)O)s4)[N@H+]4CCC[C@@]34C2=O)cc1 ZINC000014969570 524041016 /nfs/dbraw/zinc/04/10/16/524041016.db2.gz GSPOEEVWXZBSGQ-NHZRIVAWSA-N 1 1 450.604 3.817 50 30 JHEAMO N#CCn1c(CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022789526 526487701 /nfs/dbraw/zinc/48/77/01/526487701.db2.gz WPWACNDYYLGJLD-UHFFFAOYSA-N 1 1 497.624 3.901 50 30 JHEAMO CN1CC[NH+](C[C@H](O)Cn2cc(/C=C/C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000019901324 555535649 /nfs/dbraw/zinc/53/56/49/555535649.db2.gz YHEIWOUPLXWGPC-NJTIBFSMSA-N 1 1 482.422 3.908 50 30 JHEAMO C[N@@H+](CCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1)Cc1ccccc1 ZINC000064838304 569637042 /nfs/dbraw/zinc/63/70/42/569637042.db2.gz YDVGHPMCZGPEIV-UHFFFAOYSA-N 1 1 497.624 3.875 50 30 JHEAMO COc1cccc(N2CC[N@@H+](C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@@H]2C)c1 ZINC000085888680 569716481 /nfs/dbraw/zinc/71/64/81/569716481.db2.gz KBUPCJZFFJTKRF-UMBITCQCSA-N 1 1 450.579 3.619 50 30 biogenic JHEAMO Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000039935987 569812384 /nfs/dbraw/zinc/81/23/84/569812384.db2.gz HGHRKSJEJUZKJQ-UHFFFAOYSA-N 1 1 495.627 3.943 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000105004171 569849665 /nfs/dbraw/zinc/84/96/65/569849665.db2.gz XDZXHLSYPYXAME-GBXCKJPGSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000105004171 569849666 /nfs/dbraw/zinc/84/96/66/569849666.db2.gz XDZXHLSYPYXAME-GBXCKJPGSA-N 1 1 488.650 3.535 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000245330423 570066793 /nfs/dbraw/zinc/06/67/93/570066793.db2.gz YKHPRJGYAYSZLC-WIOPSUGQSA-N 1 1 484.662 3.709 50 30 JHEAMO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257361244 570153873 /nfs/dbraw/zinc/15/38/73/570153873.db2.gz OTISSVUPJCZLPE-VEIGAOSYSA-N 1 1 496.652 3.724 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309659 128392657 /nfs/dbraw/zinc/39/26/57/128392657.db2.gz MWUGBNQHDVXGIV-QPPBQGQZSA-N 1 1 488.625 3.668 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302924 518308185 /nfs/dbraw/zinc/30/81/85/518308185.db2.gz RTFDPMYVBDTEGD-HSZRJFAPSA-N 1 1 463.578 3.686 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302924 518308192 /nfs/dbraw/zinc/30/81/92/518308192.db2.gz RTFDPMYVBDTEGD-HSZRJFAPSA-N 1 1 463.578 3.686 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000036308954 518751411 /nfs/dbraw/zinc/75/14/11/518751411.db2.gz XDZXHLSYPYXAME-RDPSFJRHSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000036308954 518751416 /nfs/dbraw/zinc/75/14/16/518751416.db2.gz XDZXHLSYPYXAME-RDPSFJRHSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)[C@H](C)C(C)(C)O ZINC000036310279 518752563 /nfs/dbraw/zinc/75/25/63/518752563.db2.gz QUDATANIVNZBTF-QUCCMNQESA-N 1 1 458.624 3.909 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309387 518981850 /nfs/dbraw/zinc/98/18/50/518981850.db2.gz RPUMMOLSPRVFPR-GMAHTHKFSA-N 1 1 472.651 3.755 50 30 JHEAMO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc3ccccc3c2Br)cc1OC ZINC000016381708 523367293 /nfs/dbraw/zinc/36/72/93/523367293.db2.gz WKNACHVNRAXKCX-UHFFFAOYSA-N 1 1 459.296 3.862 50 30 JHEAMO N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](CCc2ccccc2)CC1 ZINC000013619004 555537567 /nfs/dbraw/zinc/53/75/67/555537567.db2.gz UEXSEUDQUNAEBA-VWLOTQADSA-N 1 1 490.611 3.918 50 30 JHEAMO Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000022920960 555974740 /nfs/dbraw/zinc/97/47/40/555974740.db2.gz AIEMQNVMKHMVEJ-HHHXNRCGSA-N 1 1 474.630 3.704 50 30 JHEAMO NC1=C(c2nc3ccccc3s2)C(=O)CN1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000064838142 569637095 /nfs/dbraw/zinc/63/70/95/569637095.db2.gz QIGZRQMDUCKSCU-UHFFFAOYSA-N 1 1 468.026 3.674 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346263 569769448 /nfs/dbraw/zinc/76/94/48/569769448.db2.gz TXXGTFTYEMINBE-QHCPKHFHSA-N 1 1 467.541 3.571 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 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C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)[C@H](C)C(C)(C)O ZINC000036310339 518750619 /nfs/dbraw/zinc/75/06/19/518750619.db2.gz HAQUVZGIEZRBDY-GCJKJVERSA-N 1 1 458.624 3.909 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000036308914 518982196 /nfs/dbraw/zinc/98/21/96/518982196.db2.gz KYIMFXPKETXYGE-REWPJTCUSA-N 1 1 491.053 3.934 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)CC(C)C ZINC000036207698 518996941 /nfs/dbraw/zinc/99/69/41/518996941.db2.gz BFRANZKMFUKXEH-GOSISDBHSA-N 1 1 487.622 3.690 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)CC(C)C ZINC000036207698 518996949 /nfs/dbraw/zinc/99/69/49/518996949.db2.gz BFRANZKMFUKXEH-GOSISDBHSA-N 1 1 487.622 3.690 50 30 JHEAMO CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2)(C(=O)OC)C(F)(F)F ZINC000020494235 521193407 /nfs/dbraw/zinc/19/34/07/521193407.db2.gz WCWSVWGPBOTVNL-NRFANRHFSA-N 1 1 480.512 3.548 50 30 JHEAMO CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2)(C(=O)OC)C(F)(F)F ZINC000020494235 521193413 /nfs/dbraw/zinc/19/34/13/521193413.db2.gz WCWSVWGPBOTVNL-NRFANRHFSA-N 1 1 480.512 3.548 50 30 JHEAMO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)C)cc2Br)cc1OC ZINC000012382890 523366411 /nfs/dbraw/zinc/36/64/11/523366411.db2.gz ASAMBIDYOFYGHP-UHFFFAOYSA-N 1 1 451.317 3.832 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Cl)c1 ZINC000009008400 527091974 /nfs/dbraw/zinc/09/19/74/527091974.db2.gz UOWYMKGPUQPHLM-HXUWFJFHSA-N 1 1 452.942 3.744 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Cl)c1 ZINC000009008400 527091978 /nfs/dbraw/zinc/09/19/78/527091978.db2.gz UOWYMKGPUQPHLM-HXUWFJFHSA-N 1 1 452.942 3.744 50 30 JHEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013576706 555515867 /nfs/dbraw/zinc/51/58/67/555515867.db2.gz YQUCBZNVCRATCF-WVQWTBLQSA-N 1 1 497.617 3.520 50 30 JHEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013576706 555515868 /nfs/dbraw/zinc/51/58/68/555515868.db2.gz YQUCBZNVCRATCF-WVQWTBLQSA-N 1 1 497.617 3.520 50 30 JHEAMO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000019942236 555561244 /nfs/dbraw/zinc/56/12/44/555561244.db2.gz LXTNCIOMLKJURA-UHFFFAOYSA-N 1 1 480.615 3.681 50 30 JHEAMO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000019942236 555561245 /nfs/dbraw/zinc/56/12/45/555561245.db2.gz LXTNCIOMLKJURA-UHFFFAOYSA-N 1 1 480.615 3.681 50 30 JHEAMO CC(=[NH+]CCC[NH+]1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000018106379 556288402 /nfs/dbraw/zinc/28/84/02/556288402.db2.gz BHZKIWIBDFEQPN-NLRVBDNBSA-N 1 1 461.591 3.974 50 30 JHEAMO COc1cccc(N2CC[N@@H+](C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@H]2C)c1 ZINC000035361218 569682055 /nfs/dbraw/zinc/68/20/55/569682055.db2.gz KBUPCJZFFJTKRF-PMRWLBESSA-N 1 1 450.579 3.619 50 30 biogenic JHEAMO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[N@H+](Cc2ccc(C(N)=O)cc2)C2CC2)c1C#N ZINC000040059788 569815188 /nfs/dbraw/zinc/81/51/88/569815188.db2.gz JNHWSEXRPRYALI-UHFFFAOYSA-N 1 1 459.525 3.807 50 30 JHEAMO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[N@@H+](Cc2ccc(C(N)=O)cc2)C2CC2)c1C#N ZINC000040059788 569815189 /nfs/dbraw/zinc/81/51/89/569815189.db2.gz JNHWSEXRPRYALI-UHFFFAOYSA-N 1 1 459.525 3.807 50 30 JHEAMO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102862715 569825190 /nfs/dbraw/zinc/82/51/90/569825190.db2.gz ABMFIEXVKIWYSV-AYWGPLOBSA-N 1 1 461.518 3.802 50 30 JHEAMO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[NH+](C)CC3)N2[C@H]1c1ccccc1Cl ZINC000103232313 569834034 /nfs/dbraw/zinc/83/40/34/569834034.db2.gz VURBFLHRSBMGHQ-QFIPXVFZSA-N 1 1 487.025 3.808 50 30 JHEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000105002620 569849167 /nfs/dbraw/zinc/84/91/67/569849167.db2.gz FJUJCHPENAQJOB-HYBUGGRVSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000105002620 569849168 /nfs/dbraw/zinc/84/91/68/569849168.db2.gz FJUJCHPENAQJOB-HYBUGGRVSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000227248400 570040170 /nfs/dbraw/zinc/04/01/70/570040170.db2.gz YQUCBZNVCRATCF-QTLGCAHFSA-N 1 1 497.617 3.520 50 30 JHEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000227248400 570040172 /nfs/dbraw/zinc/04/01/72/570040172.db2.gz YQUCBZNVCRATCF-QTLGCAHFSA-N 1 1 497.617 3.520 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C1CC1 ZINC000230111605 570045054 /nfs/dbraw/zinc/04/50/54/570045054.db2.gz FATNKPJJLDJODW-ZJSXRUAMSA-N 1 1 470.635 3.589 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146620 518313423 /nfs/dbraw/zinc/31/34/23/518313423.db2.gz LCUQEIIDPJXMRF-YADHBBJMSA-N 1 1 464.459 3.850 50 30 JHEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309568 518723928 /nfs/dbraw/zinc/72/39/28/518723928.db2.gz ULSBXFDAHUQPPY-REWPJTCUSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309568 518723934 /nfs/dbraw/zinc/72/39/34/518723934.db2.gz ULSBXFDAHUQPPY-REWPJTCUSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309773 518980799 /nfs/dbraw/zinc/98/07/99/518980799.db2.gz ZYAQFKLLJPJQTR-REWPJTCUSA-N 1 1 476.614 3.666 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303817 518986015 /nfs/dbraw/zinc/98/60/15/518986015.db2.gz BCLNJRTVHOKNJO-QHCPKHFHSA-N 1 1 481.593 3.994 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303817 518986020 /nfs/dbraw/zinc/98/60/20/518986020.db2.gz BCLNJRTVHOKNJO-QHCPKHFHSA-N 1 1 481.593 3.994 50 30 JHEAMO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000009271533 527176389 /nfs/dbraw/zinc/17/63/89/527176389.db2.gz UHPGYGQNLJNAEK-NRFANRHFSA-N 1 1 497.393 3.935 50 30 JHEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000020109593 555645528 /nfs/dbraw/zinc/64/55/28/555645528.db2.gz IOVULHZHOVLNQY-QHCPKHFHSA-N 1 1 483.996 3.611 50 30 JHEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(O)c1 ZINC000020309783 555767352 /nfs/dbraw/zinc/76/73/52/555767352.db2.gz GEEGRXYBVRTEGJ-HSZRJFAPSA-N 1 1 468.550 3.718 50 30 JHEAMO COc1ccc(OC)c(CN2CC[NH+](CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1 ZINC000022846084 555956484 /nfs/dbraw/zinc/95/64/84/555956484.db2.gz PBIQZLRVQYVFEM-UHFFFAOYSA-N 1 1 468.623 3.662 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346571 569770172 /nfs/dbraw/zinc/77/01/72/569770172.db2.gz CWAZHSYOKQRCPS-QFIPXVFZSA-N 1 1 485.531 3.710 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346571 569770173 /nfs/dbraw/zinc/77/01/73/569770173.db2.gz CWAZHSYOKQRCPS-QFIPXVFZSA-N 1 1 485.531 3.710 50 30 JHEAMO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102863091 569825272 /nfs/dbraw/zinc/82/52/72/569825272.db2.gz GHROUYLBIBMBIX-NXLSWJSLSA-N 1 1 482.552 3.759 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000245327893 570065538 /nfs/dbraw/zinc/06/55/38/570065538.db2.gz KYIMFXPKETXYGE-NZQKXSOJSA-N 1 1 491.053 3.934 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245329230 570066127 /nfs/dbraw/zinc/06/61/27/570066127.db2.gz RPUMMOLSPRVFPR-JTHBVZDNSA-N 1 1 472.651 3.755 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303139 518307747 /nfs/dbraw/zinc/30/77/47/518307747.db2.gz OZMKMDSXXWKBEU-JOCHJYFZSA-N 1 1 481.568 3.825 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303139 518307753 /nfs/dbraw/zinc/30/77/53/518307753.db2.gz OZMKMDSXXWKBEU-JOCHJYFZSA-N 1 1 481.568 3.825 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)[C@H](C)C(C)(C)O ZINC000036310220 518750389 /nfs/dbraw/zinc/75/03/89/518750389.db2.gz LSRPKSAYXIMZIB-GCJKJVERSA-N 1 1 458.624 3.909 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C ZINC000036309353 518752912 /nfs/dbraw/zinc/75/29/12/518752912.db2.gz DOOKHELTXYJTCM-IRLDBZIGSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C ZINC000036309353 518752919 /nfs/dbraw/zinc/75/29/19/518752919.db2.gz DOOKHELTXYJTCM-IRLDBZIGSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000043730800 518849419 /nfs/dbraw/zinc/84/94/19/518849419.db2.gz YQUCBZNVCRATCF-UKDVSSAZSA-N 1 1 497.617 3.520 50 30 JHEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000043730800 518849426 /nfs/dbraw/zinc/84/94/26/518849426.db2.gz YQUCBZNVCRATCF-UKDVSSAZSA-N 1 1 497.617 3.520 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302464 518985998 /nfs/dbraw/zinc/98/59/98/518985998.db2.gz RLFUCNAEWAHTBQ-QHCPKHFHSA-N 1 1 481.593 3.994 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302464 518986001 /nfs/dbraw/zinc/98/60/01/518986001.db2.gz RLFUCNAEWAHTBQ-QHCPKHFHSA-N 1 1 481.593 3.994 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309152 518991686 /nfs/dbraw/zinc/99/16/86/518991686.db2.gz HBKYAZULEUYQNZ-QPPBQGQZSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305765 518992003 /nfs/dbraw/zinc/99/20/03/518992003.db2.gz PZZNNWWUHMMNRW-JOCHJYFZSA-N 1 1 481.593 3.900 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)Cc1ccc(F)cc1 ZINC000036249814 518993116 /nfs/dbraw/zinc/99/31/16/518993116.db2.gz IACZQLMAHLLXHY-XMMPIXPASA-N 1 1 481.568 3.883 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)Cc1ccc(F)cc1 ZINC000036249814 518993121 /nfs/dbraw/zinc/99/31/21/518993121.db2.gz IACZQLMAHLLXHY-XMMPIXPASA-N 1 1 481.568 3.883 50 30 JHEAMO C=CCOc1ccccc1C[N@@H+]1CCc2nnc([C@@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000014991556 519070993 /nfs/dbraw/zinc/07/09/93/519070993.db2.gz HJCSGCIPUDGUJL-OAQYLSRUSA-N 1 1 459.594 3.711 50 30 JHEAMO C=CCn1c2cc3c(cc2cc(CN2CCC([N@H+]4CCC[C@H](C(=O)OCC)C4)CC2)c1=O)CCC3 ZINC000012454459 519261527 /nfs/dbraw/zinc/26/15/27/519261527.db2.gz GXCKELMHJUUONY-QHCPKHFHSA-N 1 1 477.649 3.916 50 30 JHEAMO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([N@@H+](C)Cc1cccc3ccccc31)C2 ZINC000014744734 519289623 /nfs/dbraw/zinc/28/96/23/519289623.db2.gz FLXHPAPAOXJQSN-QHCPKHFHSA-N 1 1 457.622 3.599 50 30 JHEAMO COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[N@@H+](C(C)C)CC5)cc1OC ZINC000020327239 555773619 /nfs/dbraw/zinc/77/36/19/555773619.db2.gz AUKHIEKQNRQWBH-KIBLKLHPSA-N 1 1 466.567 3.673 50 30 JHEAMO COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[N@H+](C(C)C)CC5)cc1OC ZINC000020327239 555773622 /nfs/dbraw/zinc/77/36/22/555773622.db2.gz AUKHIEKQNRQWBH-KIBLKLHPSA-N 1 1 466.567 3.673 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000105003424 569849396 /nfs/dbraw/zinc/84/93/96/569849396.db2.gz XBUFHCXWEAQOMU-QPPBQGQZSA-N 1 1 472.651 3.835 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000105004405 569849707 /nfs/dbraw/zinc/84/97/07/569849707.db2.gz NFGNGQIVZGRVBL-GBXCKJPGSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000169677936 569868973 /nfs/dbraw/zinc/86/89/73/569868973.db2.gz BZRRATGVARTWAK-URXFXBBRSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000169677936 569868974 /nfs/dbraw/zinc/86/89/74/569868974.db2.gz BZRRATGVARTWAK-URXFXBBRSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245280830 570062134 /nfs/dbraw/zinc/06/21/34/570062134.db2.gz ULSBXFDAHUQPPY-NZQKXSOJSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245280830 570062135 /nfs/dbraw/zinc/06/21/35/570062135.db2.gz ULSBXFDAHUQPPY-NZQKXSOJSA-N 1 1 476.614 3.668 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@H]1CCCO1 ZINC000245329249 570066116 /nfs/dbraw/zinc/06/61/16/570066116.db2.gz RXWZAUHHMKIVHV-DNQXCXABSA-N 1 1 467.610 3.570 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000245330646 570066981 /nfs/dbraw/zinc/06/69/81/570066981.db2.gz ZYAQFKLLJPJQTR-NFBKMPQASA-N 1 1 476.614 3.666 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303136 518300992 /nfs/dbraw/zinc/30/09/92/518300992.db2.gz OZMKMDSXXWKBEU-QFIPXVFZSA-N 1 1 481.568 3.825 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303136 518300996 /nfs/dbraw/zinc/30/09/96/518300996.db2.gz OZMKMDSXXWKBEU-QFIPXVFZSA-N 1 1 481.568 3.825 50 30 JHEAMO C=C(C)COc1ccc2c(C)c(CC(=O)N3CC[NH+](CCc4ccncc4)CC3)c(=O)oc2c1C ZINC000020759392 518615678 /nfs/dbraw/zinc/61/56/78/518615678.db2.gz YODNJTAVOVLRGX-UHFFFAOYSA-N 1 1 475.589 3.689 50 30 biogenic JHEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@H+](C)[C@]21c2cc(F)ccc2N(C)C1=O ZINC000015970651 518849078 /nfs/dbraw/zinc/84/90/78/518849078.db2.gz YQUCBZNVCRATCF-PNTFMKQHSA-N 1 1 497.617 3.520 50 30 JHEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@@H+](C)[C@]21c2cc(F)ccc2N(C)C1=O ZINC000015970651 518849084 /nfs/dbraw/zinc/84/90/84/518849084.db2.gz YQUCBZNVCRATCF-PNTFMKQHSA-N 1 1 497.617 3.520 50 30 JHEAMO 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UILCEAOOUOIVAO-QPPBQGQZSA-N 1 1 472.651 3.837 50 30 JHEAMO CN1CC[NH+](C[C@@H](O)Cn2cc(/C=C\C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000033531543 523905670 /nfs/dbraw/zinc/90/56/70/523905670.db2.gz YHEIWOUPLXWGPC-KKCDMYQCSA-N 1 1 482.422 3.908 50 30 JHEAMO N#Cc1c(NC(=O)CC[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)sc2c1CCCCC2 ZINC000022799870 526527593 /nfs/dbraw/zinc/52/75/93/526527593.db2.gz IEKSLJJTOKSRCV-UHFFFAOYSA-N 1 1 483.613 3.613 50 30 JHEAMO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](C(C)C)C3)cc1 ZINC000011667702 555798396 /nfs/dbraw/zinc/79/83/96/555798396.db2.gz DHKDEMYDZWCMPX-UHFFFAOYSA-N 1 1 460.625 3.669 50 30 JHEAMO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](C(C)C)C3)cc1 ZINC000011667702 555798399 /nfs/dbraw/zinc/79/83/99/555798399.db2.gz DHKDEMYDZWCMPX-UHFFFAOYSA-N 1 1 460.625 3.669 50 30 JHEAMO C[C@@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccccc1Cl ZINC000013039923 556242006 /nfs/dbraw/zinc/24/20/06/556242006.db2.gz UOWYJBGXBRFNDV-MRXNPFEDSA-N 1 1 463.003 3.880 50 30 JHEAMO Cc1nc(C)c(C#N)c(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000029674700 556355155 /nfs/dbraw/zinc/35/51/55/556355155.db2.gz YRGBYHQVSZHRIV-UHFFFAOYSA-N 1 1 457.603 3.991 50 30 JHEAMO C[N@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1ccc(C(F)(F)F)cc1 ZINC000030595346 556368228 /nfs/dbraw/zinc/36/82/28/556368228.db2.gz KFHSARUTWYQRCN-UHFFFAOYSA-N 1 1 473.455 3.606 50 30 JHEAMO C[N@@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1ccc(C(F)(F)F)cc1 ZINC000030595346 556368233 /nfs/dbraw/zinc/36/82/33/556368233.db2.gz KFHSARUTWYQRCN-UHFFFAOYSA-N 1 1 473.455 3.606 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316371 569762880 /nfs/dbraw/zinc/76/28/80/569762880.db2.gz BOAKAIRIXGQKSD-HSZRJFAPSA-N 1 1 493.604 3.695 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316371 569762882 /nfs/dbraw/zinc/76/28/82/569762882.db2.gz BOAKAIRIXGQKSD-HSZRJFAPSA-N 1 1 493.604 3.695 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346628 569770309 /nfs/dbraw/zinc/77/03/09/569770309.db2.gz ABEPRVDRGWOFBI-HSZRJFAPSA-N 1 1 485.531 3.710 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346628 569770310 /nfs/dbraw/zinc/77/03/10/569770310.db2.gz ABEPRVDRGWOFBI-HSZRJFAPSA-N 1 1 485.531 3.710 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104983831 569848334 /nfs/dbraw/zinc/84/83/34/569848334.db2.gz UFJYKXFJYARCBW-VQTJNVASSA-N 1 1 458.942 3.627 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000104983831 569848335 /nfs/dbraw/zinc/84/83/35/569848335.db2.gz UFJYKXFJYARCBW-VQTJNVASSA-N 1 1 458.942 3.627 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COC(C)C ZINC000169680123 569870226 /nfs/dbraw/zinc/87/02/26/569870226.db2.gz VRITYHQNNQVFHS-NFBKMPQASA-N 1 1 476.614 3.666 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COC(C)C ZINC000169680123 569870227 /nfs/dbraw/zinc/87/02/27/569870227.db2.gz VRITYHQNNQVFHS-NFBKMPQASA-N 1 1 476.614 3.666 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)[C@@H](C)C(C)(C)O ZINC000169680344 569870541 /nfs/dbraw/zinc/87/05/41/569870541.db2.gz QUDATANIVNZBTF-AZUAARDMSA-N 1 1 458.624 3.909 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C1CC1 ZINC000230111041 570045050 /nfs/dbraw/zinc/04/50/50/570045050.db2.gz NLBHGUKYXDEQNJ-ZJSXRUAMSA-N 1 1 470.635 3.589 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)CC1CC1 ZINC000245330328 570066849 /nfs/dbraw/zinc/06/68/49/570066849.db2.gz XQMDNYSRLQQTRP-NFBKMPQASA-N 1 1 488.625 3.668 50 30 JHEAMO COc1cccc(N2CC[N@@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@@H]2C)c1 ZINC000252693170 570094518 /nfs/dbraw/zinc/09/45/18/570094518.db2.gz BHDFYQPSESKSJM-QYKZEPPYSA-N 1 1 454.611 3.733 50 30 biogenic JHEAMO COc1cccc(N2CC[N@@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@H]2C)c1 ZINC000252693168 570094534 /nfs/dbraw/zinc/09/45/34/570094534.db2.gz BHDFYQPSESKSJM-JMOCWXMQSA-N 1 1 454.611 3.733 50 30 biogenic JHEAMO Cc1cc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C ZINC000102377711 130124843 /nfs/dbraw/zinc/12/48/43/130124843.db2.gz ZBGPAEXSUIRZBX-IUKMQXEJSA-N 1 1 494.588 3.632 50 30 JHEAMO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCc3c(C(=O)OC)c(OCCc4ccccn4)cc(=O)n3CC2)CC1 ZINC000012190895 518642168 /nfs/dbraw/zinc/64/21/68/518642168.db2.gz LFYZYYGUCMXOCZ-JOCHJYFZSA-N 1 1 477.605 3.812 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC ZINC000036309264 518749594 /nfs/dbraw/zinc/74/95/94/518749594.db2.gz OUCKCYMDPBWTIX-URXFXBBRSA-N 1 1 472.651 3.872 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC ZINC000036309264 518749599 /nfs/dbraw/zinc/74/95/99/518749599.db2.gz OUCKCYMDPBWTIX-URXFXBBRSA-N 1 1 472.651 3.872 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C ZINC000036309003 518754443 /nfs/dbraw/zinc/75/44/43/518754443.db2.gz CQAYQWHJKFKGMT-XUZZJYLKSA-N 1 1 472.651 3.835 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C ZINC000036309003 518754446 /nfs/dbraw/zinc/75/44/46/518754446.db2.gz CQAYQWHJKFKGMT-XUZZJYLKSA-N 1 1 472.651 3.835 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309630 518983338 /nfs/dbraw/zinc/98/33/38/518983338.db2.gz IGKUJLSMHMPHQI-REWPJTCUSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCOc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000009491293 519032810 /nfs/dbraw/zinc/03/28/10/519032810.db2.gz CYHSSENNVOEMEA-FQEVSTJZSA-N 1 1 471.623 3.885 50 30 JHEAMO C=CCOc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000009491293 519032814 /nfs/dbraw/zinc/03/28/14/519032814.db2.gz CYHSSENNVOEMEA-FQEVSTJZSA-N 1 1 471.623 3.885 50 30 JHEAMO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([N@@H+](C)Cc1cccc3ccccc31)C2 ZINC000014744733 519286733 /nfs/dbraw/zinc/28/67/33/519286733.db2.gz FLXHPAPAOXJQSN-HSZRJFAPSA-N 1 1 457.622 3.599 50 30 JHEAMO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000022920965 555974576 /nfs/dbraw/zinc/97/45/76/555974576.db2.gz AIEMQNVMKHMVEJ-MHZLTWQESA-N 1 1 474.630 3.704 50 30 JHEAMO N#Cc1ccc(C[N@H+]2CCCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000028960917 556344980 /nfs/dbraw/zinc/34/49/80/556344980.db2.gz SKJNYRFFJUUMBS-UHFFFAOYSA-N 1 1 452.558 3.936 50 30 JHEAMO N#Cc1ccc(C[N@@H+]2CCCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000028960917 556344983 /nfs/dbraw/zinc/34/49/83/556344983.db2.gz SKJNYRFFJUUMBS-UHFFFAOYSA-N 1 1 452.558 3.936 50 30 JHEAMO CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000057061441 563206451 /nfs/dbraw/zinc/20/64/51/563206451.db2.gz XMFCLLLAVVNUDO-FQEVSTJZSA-N 1 1 487.560 3.631 50 30 aggregator JHEAMO 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C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245279920 570061706 /nfs/dbraw/zinc/06/17/06/570061706.db2.gz JRPKXCPZFSKBHO-RBBKRZOGSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245279920 570061708 /nfs/dbraw/zinc/06/17/08/570061708.db2.gz JRPKXCPZFSKBHO-RBBKRZOGSA-N 1 1 488.650 3.537 50 30 JHEAMO COc1cccc(N2CC[N@@H+](C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@@H]2C)c1 ZINC000059408828 195399152 /nfs/dbraw/zinc/39/91/52/195399152.db2.gz KBUPCJZFFJTKRF-CHRHVFMQSA-N 1 1 450.579 3.619 50 30 biogenic JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302921 518301260 /nfs/dbraw/zinc/30/12/60/518301260.db2.gz RTFDPMYVBDTEGD-QHCPKHFHSA-N 1 1 463.578 3.686 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302921 518301263 /nfs/dbraw/zinc/30/12/63/518301263.db2.gz RTFDPMYVBDTEGD-QHCPKHFHSA-N 1 1 463.578 3.686 50 30 JHEAMO C=C(C)COc1ccc2c(C)c(CC(=O)N3CC[NH+](CCc4ccccn4)CC3)c(=O)oc2c1C ZINC000020759809 518614705 /nfs/dbraw/zinc/61/47/05/518614705.db2.gz ONFXXPZGXKZZSE-UHFFFAOYSA-N 1 1 475.589 3.689 50 30 biogenic JHEAMO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C1CC1 ZINC000036309480 518981147 /nfs/dbraw/zinc/98/11/47/518981147.db2.gz FATNKPJJLDJODW-URXFXBBRSA-N 1 1 470.635 3.589 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C ZINC000036309223 518984997 /nfs/dbraw/zinc/98/49/97/518984997.db2.gz XJZOUMRPFFKXJP-GMAHTHKFSA-N 1 1 472.651 3.837 50 30 JHEAMO [NH2+]=C(NOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1ccc(Cl)cc1 ZINC000008618112 526809976 /nfs/dbraw/zinc/80/99/76/526809976.db2.gz SZFCJTZLVRJGHD-UHFFFAOYSA-N 1 1 453.764 3.930 50 30 JHEAMO C=CCn1c(SCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)nc2sc(C)c(C)c2c1=O ZINC000012796391 556113661 /nfs/dbraw/zinc/11/36/61/556113661.db2.gz WDJBJTTVMKTIKY-UHFFFAOYSA-N 1 1 490.695 3.504 50 30 JHEAMO C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000012807681 556114908 /nfs/dbraw/zinc/11/49/08/556114908.db2.gz KAGSFJDLPNCBCU-LJQANCHMSA-N 1 1 469.010 3.719 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C ZINC000105002899 569849304 /nfs/dbraw/zinc/84/93/04/569849304.db2.gz DBJIBOFWADNLAH-XUZZJYLKSA-N 1 1 490.641 3.914 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C ZINC000105002899 569849306 /nfs/dbraw/zinc/84/93/06/569849306.db2.gz DBJIBOFWADNLAH-XUZZJYLKSA-N 1 1 490.641 3.914 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@@H]1CCCO1 ZINC000230113573 570045025 /nfs/dbraw/zinc/04/50/25/570045025.db2.gz BPNKCSKXJYFWIV-JRFVFWCSSA-N 1 1 467.610 3.712 50 30 JHEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245279076 570061355 /nfs/dbraw/zinc/06/13/55/570061355.db2.gz BRBIXWAJSZYFIA-XUZZJYLKSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245279076 570061357 /nfs/dbraw/zinc/06/13/57/570061357.db2.gz BRBIXWAJSZYFIA-XUZZJYLKSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000245279549 570061485 /nfs/dbraw/zinc/06/14/85/570061485.db2.gz HWYWYNAZZHFRQN-HYBUGGRVSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000247984715 570072129 /nfs/dbraw/zinc/07/21/29/570072129.db2.gz IGKUJLSMHMPHQI-NFBKMPQASA-N 1 1 476.614 3.668 50 30 JHEAMO COc1cccc(N2CC[N@@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@H]2C)c1 ZINC000252695182 570095063 /nfs/dbraw/zinc/09/50/63/570095063.db2.gz WANPKANMTAFMSM-TWDJJLALSA-N 1 1 454.611 3.731 50 30 biogenic JHEAMO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)cc2)C1 ZINC000009883196 195011493 /nfs/dbraw/zinc/01/14/93/195011493.db2.gz LPKLSLANWOIVMQ-VXKWHMMOSA-N 1 1 494.661 3.573 50 30 JHEAMO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)cc2)C1 ZINC000009883196 195011497 /nfs/dbraw/zinc/01/14/97/195011497.db2.gz LPKLSLANWOIVMQ-VXKWHMMOSA-N 1 1 494.661 3.573 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309388 128389424 /nfs/dbraw/zinc/38/94/24/128389424.db2.gz RPUMMOLSPRVFPR-GGAORHGYSA-N 1 1 472.651 3.755 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302154 518303783 /nfs/dbraw/zinc/30/37/83/518303783.db2.gz FKCKRVKUSHSDCI-QHCPKHFHSA-N 1 1 461.562 3.957 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302154 518303790 /nfs/dbraw/zinc/30/37/90/518303790.db2.gz FKCKRVKUSHSDCI-QHCPKHFHSA-N 1 1 461.562 3.957 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302700 518307972 /nfs/dbraw/zinc/30/79/72/518307972.db2.gz BSQSXHIPFXZPHH-JOCHJYFZSA-N 1 1 499.558 3.964 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302700 518307978 /nfs/dbraw/zinc/30/79/78/518307978.db2.gz BSQSXHIPFXZPHH-JOCHJYFZSA-N 1 1 499.558 3.964 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1ccco1 ZINC000036147814 518985884 /nfs/dbraw/zinc/98/58/84/518985884.db2.gz ZSRRFZIXEHDKTR-SFHVURJKSA-N 1 1 451.445 3.957 50 30 JHEAMO N#Cc1c(NC(=O)CC[NH+]2CCN(CC(=O)Nc3ccc(F)cc3)CC2)sc2c1CCCCC2 ZINC000022799900 526527804 /nfs/dbraw/zinc/52/78/04/526527804.db2.gz SNFURNZGOGCZCN-UHFFFAOYSA-N 1 1 483.613 3.613 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000009008642 527092534 /nfs/dbraw/zinc/09/25/34/527092534.db2.gz JPCBKVGIOUFQGK-FQEVSTJZSA-N 1 1 497.393 3.854 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000009008642 527092538 /nfs/dbraw/zinc/09/25/38/527092538.db2.gz JPCBKVGIOUFQGK-FQEVSTJZSA-N 1 1 497.393 3.854 50 30 JHEAMO N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000008995602 554856304 /nfs/dbraw/zinc/85/63/04/554856304.db2.gz PSFJNBLDQOKSIE-UHFFFAOYSA-N 1 1 471.630 3.939 50 30 JHEAMO N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000008995602 554856307 /nfs/dbraw/zinc/85/63/07/554856307.db2.gz PSFJNBLDQOKSIE-UHFFFAOYSA-N 1 1 471.630 3.939 50 30 JHEAMO C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000028896626 556343656 /nfs/dbraw/zinc/34/36/56/556343656.db2.gz DBIQQJFPEZCAJT-UHFFFAOYSA-N 1 1 466.485 3.906 50 30 JHEAMO C[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000028896626 556343657 /nfs/dbraw/zinc/34/36/57/556343657.db2.gz DBIQQJFPEZCAJT-UHFFFAOYSA-N 1 1 466.485 3.906 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316003 569761954 /nfs/dbraw/zinc/76/19/54/569761954.db2.gz POKHIWOZNTWRLK-HSZRJFAPSA-N 1 1 463.578 3.647 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000105003749 569849418 /nfs/dbraw/zinc/84/94/18/569849418.db2.gz WYASPYHPISHUHG-NZQKXSOJSA-N 1 1 458.624 3.528 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C1CC1 ZINC000230111479 570045004 /nfs/dbraw/zinc/04/50/04/570045004.db2.gz FZDIYBPBDDXOPU-ISKFKSNPSA-N 1 1 484.662 3.898 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245329679 570066546 /nfs/dbraw/zinc/06/65/46/570066546.db2.gz VMTBNURSOZLROA-NFBKMPQASA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)CC1CC1 ZINC000245330330 570066809 /nfs/dbraw/zinc/06/68/09/570066809.db2.gz XQMDNYSRLQQTRP-NZQKXSOJSA-N 1 1 488.625 3.668 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306343 518301377 /nfs/dbraw/zinc/30/13/77/518301377.db2.gz XNMYTOBWQDIJIX-QHCPKHFHSA-N 1 1 463.578 3.647 50 30 JHEAMO 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CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000102862798 569825232 /nfs/dbraw/zinc/82/52/32/569825232.db2.gz LUIBOIMLDRLYMC-SBXHHDGASA-N 1 1 464.562 3.619 50 30 JHEAMO CCc1cc[n+](CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104263938 569844390 /nfs/dbraw/zinc/84/43/90/569844390.db2.gz LZNAHWDDEAVPLV-BSYVCWPDSA-N 1 1 451.419 3.778 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000169680145 569870162 /nfs/dbraw/zinc/87/01/62/569870162.db2.gz XVHLLYNPSJWOCB-QPPBQGQZSA-N 1 1 470.635 3.613 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000169680145 569870163 /nfs/dbraw/zinc/87/01/63/569870163.db2.gz XVHLLYNPSJWOCB-QPPBQGQZSA-N 1 1 470.635 3.613 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000245330422 570066677 /nfs/dbraw/zinc/06/66/77/570066677.db2.gz YKHPRJGYAYSZLC-RCZVLFRGSA-N 1 1 484.662 3.709 50 30 JHEAMO 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/nfs/dbraw/zinc/29/93/05/518299305.db2.gz CCNDSUFUPGUMJT-QHCPKHFHSA-N 1 1 481.568 3.825 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036306222 518310513 /nfs/dbraw/zinc/31/05/13/518310513.db2.gz MDDKGXQVCLYIQS-JOCHJYFZSA-N 1 1 461.562 3.863 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309430 518980517 /nfs/dbraw/zinc/98/05/17/518980517.db2.gz LVAJJECLVILEKJ-UPVQGACJSA-N 1 1 484.662 3.921 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309430 518980526 /nfs/dbraw/zinc/98/05/26/518980526.db2.gz LVAJJECLVILEKJ-UPVQGACJSA-N 1 1 484.662 3.921 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305336 518983013 /nfs/dbraw/zinc/98/30/13/518983013.db2.gz KCEUONGLAIPSIT-QFIPXVFZSA-N 1 1 481.593 3.900 50 30 JHEAMO COc1ccc(/C=N/OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000015724222 523450342 /nfs/dbraw/zinc/45/03/42/523450342.db2.gz YMMSGZRCKXPCPQ-ZTKZIYFRSA-N 1 1 473.573 3.988 50 30 JHEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013576703 555515898 /nfs/dbraw/zinc/51/58/98/555515898.db2.gz YQUCBZNVCRATCF-OWAUWMPXSA-N 1 1 497.617 3.520 50 30 JHEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000013576703 555515900 /nfs/dbraw/zinc/51/59/00/555515900.db2.gz YQUCBZNVCRATCF-OWAUWMPXSA-N 1 1 497.617 3.520 50 30 JHEAMO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccccc1F ZINC000020310286 555768415 /nfs/dbraw/zinc/76/84/15/555768415.db2.gz XZWMOEMWXVUMGV-JOCHJYFZSA-N 1 1 456.514 3.850 50 30 JHEAMO COc1ccc(OCC[NH+]2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 ZINC000023333560 556043711 /nfs/dbraw/zinc/04/37/11/556043711.db2.gz AGCSDDJCNHMSBU-UHFFFAOYSA-N 1 1 468.623 3.532 50 30 JHEAMO COc1ccc(OCCN2CC[NH+](CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 ZINC000023333560 556043712 /nfs/dbraw/zinc/04/37/12/556043712.db2.gz AGCSDDJCNHMSBU-UHFFFAOYSA-N 1 1 468.623 3.532 50 30 JHEAMO O=C1C[C@@H]2OCC=C3C[N@H+]4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000016400410 556137824 /nfs/dbraw/zinc/13/78/24/556137824.db2.gz CXHIOPALQZANEL-YIVIQDEBSA-N 1 1 482.540 3.751 50 30 biogenic JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O ZINC000169677961 569869075 /nfs/dbraw/zinc/86/90/75/569869075.db2.gz LSRPKSAYXIMZIB-PGRDOPGGSA-N 1 1 458.624 3.909 50 30 JHEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245280000 570061774 /nfs/dbraw/zinc/06/17/74/570061774.db2.gz LXMOYNFEOQHFJI-NZQKXSOJSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245280000 570061775 /nfs/dbraw/zinc/06/17/75/570061775.db2.gz LXMOYNFEOQHFJI-NZQKXSOJSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)[C@H](C)C(C)(C)O ZINC000245326674 570064959 /nfs/dbraw/zinc/06/49/59/570064959.db2.gz HAQUVZGIEZRBDY-XMSQKQJNSA-N 1 1 458.624 3.909 50 30 JHEAMO CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257361243 570153840 /nfs/dbraw/zinc/15/38/40/570153840.db2.gz OTISSVUPJCZLPE-GMGMNIKZSA-N 1 1 496.652 3.724 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302697 518300971 /nfs/dbraw/zinc/30/09/71/518300971.db2.gz BSQSXHIPFXZPHH-QFIPXVFZSA-N 1 1 499.558 3.964 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302697 518300976 /nfs/dbraw/zinc/30/09/76/518300976.db2.gz BSQSXHIPFXZPHH-QFIPXVFZSA-N 1 1 499.558 3.964 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036310011 518722962 /nfs/dbraw/zinc/72/29/62/518722962.db2.gz DCHMODPNDPJTFO-FPOVZHCZSA-N 1 1 458.624 3.911 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C ZINC000036309004 518751149 /nfs/dbraw/zinc/75/11/49/518751149.db2.gz CQAYQWHJKFKGMT-URXFXBBRSA-N 1 1 472.651 3.835 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C ZINC000036309004 518751152 /nfs/dbraw/zinc/75/11/52/518751152.db2.gz CQAYQWHJKFKGMT-URXFXBBRSA-N 1 1 472.651 3.835 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)C ZINC000036309873 518751315 /nfs/dbraw/zinc/75/13/15/518751315.db2.gz HWMZBTBNHYVFDS-OFNKIYASSA-N 1 1 476.614 3.666 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)C ZINC000036309873 518751318 /nfs/dbraw/zinc/75/13/18/518751318.db2.gz HWMZBTBNHYVFDS-OFNKIYASSA-N 1 1 476.614 3.666 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309558 518981039 /nfs/dbraw/zinc/98/10/39/518981039.db2.gz BKGAFTQCMHUECS-DHLKQENFSA-N 1 1 484.662 3.837 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C1CC1 ZINC000036309122 518981092 /nfs/dbraw/zinc/98/10/92/518981092.db2.gz NLBHGUKYXDEQNJ-URXFXBBRSA-N 1 1 470.635 3.589 50 30 JHEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368644 534967947 /nfs/dbraw/zinc/96/79/47/534967947.db2.gz WMKDJZSQJZQRCZ-CZNAVJSXSA-N 1 1 491.632 3.924 50 30 JHEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccccc4OC(F)F)C3)CC2)cc1 ZINC000030034768 556362927 /nfs/dbraw/zinc/36/29/27/556362927.db2.gz SLKSLEKGSLXFEU-QFIPXVFZSA-N 1 1 496.558 3.746 50 30 JHEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccccc4OC(F)F)C3)CC2)cc1 ZINC000030034768 556362930 /nfs/dbraw/zinc/36/29/30/556362930.db2.gz SLKSLEKGSLXFEU-QFIPXVFZSA-N 1 1 496.558 3.746 50 30 JHEAMO N#Cc1c2c(c(NCCC[NH+]3CCOCC3)nc1N1CCCCC1)CN(Cc1ccccc1)CC2 ZINC000095346037 569722306 /nfs/dbraw/zinc/72/23/06/569722306.db2.gz QJZGZHOQBZKNSJ-UHFFFAOYSA-N 1 1 474.653 3.636 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@H]1CCCO1 ZINC000036314012 569761788 /nfs/dbraw/zinc/76/17/88/569761788.db2.gz RXWZAUHHMKIVHV-BJKOFHAPSA-N 1 1 467.610 3.570 50 30 JHEAMO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[NH+](C)CC3)N2[C@@H]1c1ccccc1Cl ZINC000103232315 569834013 /nfs/dbraw/zinc/83/40/13/569834013.db2.gz VURBFLHRSBMGHQ-JOCHJYFZSA-N 1 1 487.025 3.808 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000105003408 569849352 /nfs/dbraw/zinc/84/93/52/569849352.db2.gz XCJRZIFLXQZBIS-LADGPHEKSA-N 1 1 484.662 3.592 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@@H]1CCCO1 ZINC000105005745 569850026 /nfs/dbraw/zinc/85/00/26/569850026.db2.gz RXWZAUHHMKIVHV-RPWUZVMVSA-N 1 1 467.610 3.570 50 30 JHEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000169677860 569869000 /nfs/dbraw/zinc/86/90/00/569869000.db2.gz BRBIXWAJSZYFIA-URXFXBBRSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000169677860 569869001 /nfs/dbraw/zinc/86/90/01/569869001.db2.gz BRBIXWAJSZYFIA-URXFXBBRSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C ZINC000169681703 569870874 /nfs/dbraw/zinc/87/08/74/569870874.db2.gz DOOKHELTXYJTCM-IFMALSPDSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C ZINC000169681703 569870875 /nfs/dbraw/zinc/87/08/75/569870875.db2.gz DOOKHELTXYJTCM-IFMALSPDSA-N 1 1 488.650 3.535 50 30 JHEAMO C=C[C@](C)(O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000230112172 570045066 /nfs/dbraw/zinc/04/50/66/570045066.db2.gz IFIKAYDWOQVHMC-NLFFAJNJSA-N 1 1 458.624 3.911 50 30 JHEAMO C=CCC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245279114 570061348 /nfs/dbraw/zinc/06/13/48/570061348.db2.gz DCHMODPNDPJTFO-PZJWPPBQSA-N 1 1 458.624 3.911 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309775 128393341 /nfs/dbraw/zinc/39/33/41/128393341.db2.gz ZYAQFKLLJPJQTR-OFNKIYASSA-N 1 1 476.614 3.666 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C ZINC000036309889 518750348 /nfs/dbraw/zinc/75/03/48/518750348.db2.gz DBJIBOFWADNLAH-URXFXBBRSA-N 1 1 490.641 3.914 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C ZINC000036309889 518750356 /nfs/dbraw/zinc/75/03/56/518750356.db2.gz DBJIBOFWADNLAH-URXFXBBRSA-N 1 1 490.641 3.914 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@H](O)COC(C)C ZINC000036309354 518752479 /nfs/dbraw/zinc/75/24/79/518752479.db2.gz DOOKHELTXYJTCM-UNMCSNQZSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@H](O)COC(C)C ZINC000036309354 518752486 /nfs/dbraw/zinc/75/24/86/518752486.db2.gz DOOKHELTXYJTCM-UNMCSNQZSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309632 518991508 /nfs/dbraw/zinc/99/15/08/518991508.db2.gz IGKUJLSMHMPHQI-OFNKIYASSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302467 518991714 /nfs/dbraw/zinc/99/17/14/518991714.db2.gz RLFUCNAEWAHTBQ-HSZRJFAPSA-N 1 1 481.593 3.994 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302467 518991716 /nfs/dbraw/zinc/99/17/16/518991716.db2.gz RLFUCNAEWAHTBQ-HSZRJFAPSA-N 1 1 481.593 3.994 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309340 518992150 /nfs/dbraw/zinc/99/21/50/518992150.db2.gz TUUCXDDKOJOLEN-IRLDBZIGSA-N 1 1 488.650 3.537 50 30 JHEAMO CC1CC[NH+](Cc2nc3sc4c(c3c(NCCCc3[nH]nc(N)c3C#N)n2)CCC4)CC1 ZINC000012506476 521024480 /nfs/dbraw/zinc/02/44/80/521024480.db2.gz ADLHNSDGDZYVCC-UHFFFAOYSA-N 1 1 450.616 3.634 50 30 JHEAMO N#Cc1c(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2 ZINC000019921329 555539791 /nfs/dbraw/zinc/53/97/91/555539791.db2.gz DYCBMLRPQNHPLO-UHFFFAOYSA-N 1 1 485.657 3.934 50 30 JHEAMO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(F)cc1 ZINC000020310276 555768403 /nfs/dbraw/zinc/76/84/03/555768403.db2.gz DPQXQZUWOMGWOC-JOCHJYFZSA-N 1 1 456.514 3.850 50 30 JHEAMO N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000054358663 569589931 /nfs/dbraw/zinc/58/99/31/569589931.db2.gz KNVNVIYCICVTRP-MOSHPQCFSA-N 1 1 491.598 3.863 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316370 569762885 /nfs/dbraw/zinc/76/28/85/569762885.db2.gz BOAKAIRIXGQKSD-QHCPKHFHSA-N 1 1 493.604 3.695 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316370 569762886 /nfs/dbraw/zinc/76/28/86/569762886.db2.gz BOAKAIRIXGQKSD-QHCPKHFHSA-N 1 1 493.604 3.695 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COCC(C)C ZINC000105004480 569849835 /nfs/dbraw/zinc/84/98/35/569849835.db2.gz GKKPJRJKIVLCBZ-XUZZJYLKSA-N 1 1 490.641 3.914 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COCC(C)C ZINC000105004480 569849836 /nfs/dbraw/zinc/84/98/36/569849836.db2.gz GKKPJRJKIVLCBZ-XUZZJYLKSA-N 1 1 490.641 3.914 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)C ZINC000105004901 569850031 /nfs/dbraw/zinc/85/00/31/569850031.db2.gz HWMZBTBNHYVFDS-NZQKXSOJSA-N 1 1 476.614 3.666 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)C ZINC000105004901 569850032 /nfs/dbraw/zinc/85/00/32/569850032.db2.gz HWMZBTBNHYVFDS-NZQKXSOJSA-N 1 1 476.614 3.666 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC1CC1 ZINC000230111707 570045022 /nfs/dbraw/zinc/04/50/22/570045022.db2.gz BKGAFTQCMHUECS-RCZVLFRGSA-N 1 1 484.662 3.837 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000245281296 570062346 /nfs/dbraw/zinc/06/23/46/570062346.db2.gz XBUFHCXWEAQOMU-ZJSXRUAMSA-N 1 1 472.651 3.835 50 30 JHEAMO 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C=CC[NH+](CC=C)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)C(C)C ZINC000032810028 556500067 /nfs/dbraw/zinc/50/00/67/556500067.db2.gz FFQAHPFELYOMTK-OAQYLSRUSA-N 1 1 458.628 3.596 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346006 569768766 /nfs/dbraw/zinc/76/87/66/569768766.db2.gz UIQRRSRSNQOJRM-JOCHJYFZSA-N 1 1 467.541 3.571 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346006 569768767 /nfs/dbraw/zinc/76/87/67/569768767.db2.gz UIQRRSRSNQOJRM-JOCHJYFZSA-N 1 1 467.541 3.571 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@@H]1CCCO1 ZINC000105005918 569849847 /nfs/dbraw/zinc/84/98/47/569849847.db2.gz BPNKCSKXJYFWIV-QTJGBDASSA-N 1 1 467.610 3.712 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000245330080 570066526 /nfs/dbraw/zinc/06/65/26/570066526.db2.gz WYASPYHPISHUHG-NFBKMPQASA-N 1 1 458.624 3.528 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303880 518303371 /nfs/dbraw/zinc/30/33/71/518303371.db2.gz COIOIUFLWGBSCY-QHCPKHFHSA-N 1 1 461.562 3.957 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303880 518303384 /nfs/dbraw/zinc/30/33/84/518303384.db2.gz COIOIUFLWGBSCY-QHCPKHFHSA-N 1 1 461.562 3.957 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)C[C@@H](O)COC(C)C ZINC000036310073 518751333 /nfs/dbraw/zinc/75/13/33/518751333.db2.gz MKTUHGNWRPQFPJ-YKSBVNFPSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)C[C@@H](O)COC(C)C ZINC000036310073 518751336 /nfs/dbraw/zinc/75/13/36/518751336.db2.gz MKTUHGNWRPQFPJ-YKSBVNFPSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036309289 518981073 /nfs/dbraw/zinc/98/10/73/518981073.db2.gz OBAOACMVZYTKHV-REWPJTCUSA-N 1 1 491.053 3.958 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036309289 518981078 /nfs/dbraw/zinc/98/10/78/518981078.db2.gz OBAOACMVZYTKHV-REWPJTCUSA-N 1 1 491.053 3.958 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1 ZINC000036207938 518983068 /nfs/dbraw/zinc/98/30/68/518983068.db2.gz WKERPSXLIXMWOW-SFHVURJKSA-N 1 1 478.014 3.707 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1 ZINC000036207938 518983077 /nfs/dbraw/zinc/98/30/77/518983077.db2.gz WKERPSXLIXMWOW-SFHVURJKSA-N 1 1 478.014 3.707 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036309026 518983451 /nfs/dbraw/zinc/98/34/51/518983451.db2.gz HOYDYUQCQOSOHD-XUZZJYLKSA-N 1 1 470.635 3.613 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036309026 518983458 /nfs/dbraw/zinc/98/34/58/518983458.db2.gz HOYDYUQCQOSOHD-XUZZJYLKSA-N 1 1 470.635 3.613 50 30 JHEAMO CCOC(=O)[C@H]1CCC[N@H+](CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)C1 ZINC000011865139 521297301 /nfs/dbraw/zinc/29/73/01/521297301.db2.gz NDZNKTHCJRJZMB-OQLNFPPLSA-N 1 1 451.519 3.965 50 30 JHEAMO CCOC(=O)[C@H]1CCC[N@@H+](CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)C1 ZINC000011865139 521297313 /nfs/dbraw/zinc/29/73/13/521297313.db2.gz NDZNKTHCJRJZMB-OQLNFPPLSA-N 1 1 451.519 3.965 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000009073559 527091862 /nfs/dbraw/zinc/09/18/62/527091862.db2.gz JPCBKVGIOUFQGK-HXUWFJFHSA-N 1 1 497.393 3.854 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000009073559 527091864 /nfs/dbraw/zinc/09/18/64/527091864.db2.gz JPCBKVGIOUFQGK-HXUWFJFHSA-N 1 1 497.393 3.854 50 30 JHEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)c(O)c1 ZINC000020309787 555767146 /nfs/dbraw/zinc/76/71/46/555767146.db2.gz GEEGRXYBVRTEGJ-QHCPKHFHSA-N 1 1 468.550 3.718 50 30 JHEAMO C=CCn1c(SCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)nnc1C1CCCCC1 ZINC000012980390 556173667 /nfs/dbraw/zinc/17/36/67/556173667.db2.gz DCZKGSLUQBZANH-UHFFFAOYSA-N 1 1 461.676 3.755 50 30 JHEAMO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025179935 556202976 /nfs/dbraw/zinc/20/29/76/556202976.db2.gz PJMMPABJTXYTKF-OAQYLSRUSA-N 1 1 456.970 3.798 50 30 JHEAMO COc1ccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c(C)c1C ZINC000019299881 556339018 /nfs/dbraw/zinc/33/90/18/556339018.db2.gz NLIJBHCOVNFJMR-SANMLTNESA-N 1 1 450.623 3.503 50 30 JHEAMO COc1ccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c(C)c1C ZINC000019299881 556339023 /nfs/dbraw/zinc/33/90/23/556339023.db2.gz NLIJBHCOVNFJMR-SANMLTNESA-N 1 1 450.623 3.503 50 30 JHEAMO COc1ccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c(C)c1C ZINC000019299881 556339026 /nfs/dbraw/zinc/33/90/26/556339026.db2.gz NLIJBHCOVNFJMR-SANMLTNESA-N 1 1 450.623 3.503 50 30 JHEAMO C=CC[NH+](CC=C)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)C(C)C ZINC000032810029 556500185 /nfs/dbraw/zinc/50/01/85/556500185.db2.gz FFQAHPFELYOMTK-NRFANRHFSA-N 1 1 458.628 3.596 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000105004682 569850016 /nfs/dbraw/zinc/85/00/16/569850016.db2.gz VMTBNURSOZLROA-NZQKXSOJSA-N 1 1 476.614 3.668 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245280791 570062057 /nfs/dbraw/zinc/06/20/57/570062057.db2.gz TUUCXDDKOJOLEN-IFMALSPDSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000245327892 570065547 /nfs/dbraw/zinc/06/55/47/570065547.db2.gz KYIMFXPKETXYGE-NFBKMPQASA-N 1 1 491.053 3.934 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330111 570066537 /nfs/dbraw/zinc/06/65/37/570066537.db2.gz XCJRZIFLXQZBIS-ISKFKSNPSA-N 1 1 484.662 3.592 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1 ZINC000036305508 518299342 /nfs/dbraw/zinc/29/93/42/518299342.db2.gz TVJZPSHJKJZBCU-QFIPXVFZSA-N 1 1 461.562 3.863 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303081 518299750 /nfs/dbraw/zinc/29/97/50/518299750.db2.gz VSIZVRORLMSHBC-DEOSSOPVSA-N 1 1 477.605 3.995 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303081 518299755 /nfs/dbraw/zinc/29/97/55/518299755.db2.gz VSIZVRORLMSHBC-DEOSSOPVSA-N 1 1 477.605 3.995 50 30 JHEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304684 518299827 /nfs/dbraw/zinc/29/98/27/518299827.db2.gz ROJMAGWPGDYFDP-DEOSSOPVSA-N 1 1 463.578 3.741 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304684 518299832 /nfs/dbraw/zinc/29/98/32/518299832.db2.gz ROJMAGWPGDYFDP-DEOSSOPVSA-N 1 1 463.578 3.741 50 30 JHEAMO C=C(C)CN(CC)c1ncnc2sc(C(=O)N3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)c(C)c21 ZINC000014993286 518602039 /nfs/dbraw/zinc/60/20/39/518602039.db2.gz CJBKFLGSIQUOAM-LJQANCHMSA-N 1 1 471.671 3.711 50 30 JHEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036308931 518714981 /nfs/dbraw/zinc/71/49/81/518714981.db2.gz FJUJCHPENAQJOB-YKSBVNFPSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036308931 518714984 /nfs/dbraw/zinc/71/49/84/518714984.db2.gz FJUJCHPENAQJOB-YKSBVNFPSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309307 518982935 /nfs/dbraw/zinc/98/29/35/518982935.db2.gz HWYWYNAZZHFRQN-RDPSFJRHSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309151 518984113 /nfs/dbraw/zinc/98/41/13/518984113.db2.gz HBKYAZULEUYQNZ-URXFXBBRSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146629 518988420 /nfs/dbraw/zinc/98/84/20/518988420.db2.gz UFJYKXFJYARCBW-PMACEKPBSA-N 1 1 458.942 3.627 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000036146629 518988426 /nfs/dbraw/zinc/98/84/26/518988426.db2.gz UFJYKXFJYARCBW-PMACEKPBSA-N 1 1 458.942 3.627 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309308 518992516 /nfs/dbraw/zinc/99/25/16/518992516.db2.gz HWYWYNAZZHFRQN-YKSBVNFPSA-N 1 1 488.650 3.537 50 30 JHEAMO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3nc4ccccc4[nH]3)CC2)C1=O ZINC000011789397 519339208 /nfs/dbraw/zinc/33/92/08/519339208.db2.gz ZPSUOXJHELZCGE-NDEPHWFRSA-N 1 1 469.589 3.722 50 30 JHEAMO CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CC[NH+](Cc3ccc(F)cc3F)CC2)C1=O ZINC000011840299 519340027 /nfs/dbraw/zinc/34/00/27/519340027.db2.gz HAJITYKDQYSXSX-SANMLTNESA-N 1 1 469.507 3.873 50 30 JHEAMO COc1c(Br)cc(C(=[NH2+])NOC(=O)c2cccnc2SC)cc1Br ZINC000012369636 521777175 /nfs/dbraw/zinc/77/71/75/521777175.db2.gz UEGGCDRPJPZBOC-UHFFFAOYSA-N 1 1 475.162 3.814 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Cl)c1 ZINC000009070481 527092622 /nfs/dbraw/zinc/09/26/22/527092622.db2.gz UOWYMKGPUQPHLM-FQEVSTJZSA-N 1 1 452.942 3.744 50 30 JHEAMO Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Cl)c1 ZINC000009070481 527092630 /nfs/dbraw/zinc/09/26/30/527092630.db2.gz UOWYMKGPUQPHLM-FQEVSTJZSA-N 1 1 452.942 3.744 50 30 JHEAMO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000009271280 527176310 /nfs/dbraw/zinc/17/63/10/527176310.db2.gz FBZCISIGHMJBAF-HXUWFJFHSA-N 1 1 483.366 3.545 50 30 JHEAMO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000009271280 527176315 /nfs/dbraw/zinc/17/63/15/527176315.db2.gz FBZCISIGHMJBAF-HXUWFJFHSA-N 1 1 483.366 3.545 50 30 JHEAMO [NH2+]=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CS(=O)(=O)c2ccccn2)c1 ZINC000013466042 555401787 /nfs/dbraw/zinc/40/17/87/555401787.db2.gz QIMPGXOEFKHHFW-UHFFFAOYSA-N 1 1 464.330 3.840 50 30 JHEAMO C[C@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccccc1Cl ZINC000013040148 556242635 /nfs/dbraw/zinc/24/26/35/556242635.db2.gz LQUODAMVTJDSNL-INIZCTEOSA-N 1 1 463.003 3.880 50 30 JHEAMO CCOc1ccc(N(CCC#N)C(=O)C[N@H+](C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1 ZINC000027305279 556276028 /nfs/dbraw/zinc/27/60/28/556276028.db2.gz DEDWFDKVUNTEIS-UHFFFAOYSA-N 1 1 476.499 3.756 50 30 JHEAMO CCOc1ccc(N(CCC#N)C(=O)C[N@@H+](C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1 ZINC000027305279 556276032 /nfs/dbraw/zinc/27/60/32/556276032.db2.gz DEDWFDKVUNTEIS-UHFFFAOYSA-N 1 1 476.499 3.756 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316002 569761883 /nfs/dbraw/zinc/76/18/83/569761883.db2.gz POKHIWOZNTWRLK-QHCPKHFHSA-N 1 1 463.578 3.647 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C ZINC000105003711 569849512 /nfs/dbraw/zinc/84/95/12/569849512.db2.gz XJZOUMRPFFKXJP-JTHBVZDNSA-N 1 1 472.651 3.837 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000105004303 569849686 /nfs/dbraw/zinc/84/96/86/569849686.db2.gz DUWUNQGQPSPYGI-QPPBQGQZSA-N 1 1 472.651 3.835 50 30 JHEAMO O=C1C[C@@H]2OCC=C3C[N@H+]4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46 ZINC000229860348 570041620 /nfs/dbraw/zinc/04/16/20/570041620.db2.gz LNZBLWBXBJLXEL-INYHIEHMSA-N 1 1 482.540 3.751 50 30 biogenic JHEAMO C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)CC1CC1 ZINC000230111650 570045013 /nfs/dbraw/zinc/04/50/13/570045013.db2.gz VECJETCDGFPVQP-RCZVLFRGSA-N 1 1 484.662 3.837 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@H](C)C(C)(C)O ZINC000245327934 570065499 /nfs/dbraw/zinc/06/54/99/570065499.db2.gz LSRPKSAYXIMZIB-XMSQKQJNSA-N 1 1 458.624 3.909 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000245330647 570067003 /nfs/dbraw/zinc/06/70/03/570067003.db2.gz ZYAQFKLLJPJQTR-NZQKXSOJSA-N 1 1 476.614 3.666 50 30 JHEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305105 518299858 /nfs/dbraw/zinc/29/98/58/518299858.db2.gz JWRBQQMXXDOSDE-QFIPXVFZSA-N 1 1 483.996 3.992 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304519 518309947 /nfs/dbraw/zinc/30/99/47/518309947.db2.gz PADBBXZHHAOSFD-HSZRJFAPSA-N 1 1 461.562 3.957 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304519 518309952 /nfs/dbraw/zinc/30/99/52/518309952.db2.gz PADBBXZHHAOSFD-HSZRJFAPSA-N 1 1 461.562 3.957 50 30 JHEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302157 518310201 /nfs/dbraw/zinc/31/02/01/518310201.db2.gz FKCKRVKUSHSDCI-HSZRJFAPSA-N 1 1 461.562 3.957 50 30 JHEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302157 518310205 /nfs/dbraw/zinc/31/02/05/518310205.db2.gz FKCKRVKUSHSDCI-HSZRJFAPSA-N 1 1 461.562 3.957 50 30 JHEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036308981 518716169 /nfs/dbraw/zinc/71/61/69/518716169.db2.gz JRPKXCPZFSKBHO-IRLDBZIGSA-N 1 1 488.650 3.537 50 30 JHEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036308981 518716179 /nfs/dbraw/zinc/71/61/79/518716179.db2.gz JRPKXCPZFSKBHO-IRLDBZIGSA-N 1 1 488.650 3.537 50 30 JHEAMO O=C1C[C@@H]2OCC=C3C[N@H+]4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000008918023 554813755 /nfs/dbraw/zinc/81/37/55/554813755.db2.gz LNZBLWBXBJLXEL-YIVIQDEBSA-N 1 1 482.540 3.751 50 30 biogenic JHEAMO COc1cccc(N2CC[N@@H+](C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@H]2C)c1 ZINC000085888673 569716517 /nfs/dbraw/zinc/71/65/17/569716517.db2.gz KBUPCJZFFJTKRF-WZWVPMSLSA-N 1 1 450.579 3.619 50 30 biogenic JHEAMO C=CCn1c(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398476 569787197 /nfs/dbraw/zinc/78/71/97/569787197.db2.gz NSZPOBQJNVFEAS-UHFFFAOYSA-N 1 1 478.578 3.719 50 30 JHEAMO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102870680 569825849 /nfs/dbraw/zinc/82/58/49/569825849.db2.gz XDNOKJRZZBCVLD-IYGWJSLMSA-N 1 1 473.529 3.727 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000105002879 569849137 /nfs/dbraw/zinc/84/91/37/569849137.db2.gz OBAOACMVZYTKHV-NZQKXSOJSA-N 1 1 491.053 3.958 50 30 JHEAMO C=CCOC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000105002879 569849138 /nfs/dbraw/zinc/84/91/38/569849138.db2.gz OBAOACMVZYTKHV-NZQKXSOJSA-N 1 1 491.053 3.958 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000169677942 569869046 /nfs/dbraw/zinc/86/90/46/569869046.db2.gz LVAJJECLVILEKJ-VWNXMTODSA-N 1 1 484.662 3.921 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000169677942 569869047 /nfs/dbraw/zinc/86/90/47/569869047.db2.gz LVAJJECLVILEKJ-VWNXMTODSA-N 1 1 484.662 3.921 50 30 JHEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC(C)C ZINC000169677960 569869052 /nfs/dbraw/zinc/86/90/52/569869052.db2.gz XDZXHLSYPYXAME-HYBUGGRVSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC(C)C ZINC000169677960 569869053 /nfs/dbraw/zinc/86/90/53/569869053.db2.gz XDZXHLSYPYXAME-HYBUGGRVSA-N 1 1 488.650 3.535 50 30 JHEAMO C=CCOC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000230111140 570045091 /nfs/dbraw/zinc/04/50/91/570045091.db2.gz XVHLLYNPSJWOCB-ZJSXRUAMSA-N 1 1 470.635 3.613 50 30 JHEAMO C=CCOC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000230111140 570045092 /nfs/dbraw/zinc/04/50/92/570045092.db2.gz XVHLLYNPSJWOCB-ZJSXRUAMSA-N 1 1 470.635 3.613 50 30 JHEAMO C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245328308 570065786 /nfs/dbraw/zinc/06/57/86/570065786.db2.gz MWUGBNQHDVXGIV-XUZZJYLKSA-N 1 1 488.625 3.668 50 30 JHEAMO