smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1C(CN2CCN(CCC#N)CC2)=NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000022828629 520515222 /nfs/dbraw/zinc/51/52/22/520515222.db2.gz UTGCFMMWJDHIBD-FQEVSTJZSA-N 0 1 441.488 1.118 50 30 IDEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013691853 522164183 /nfs/dbraw/zinc/16/41/83/522164183.db2.gz KVBCPQJSPLXYGJ-GOSISDBHSA-N 0 1 426.473 1.953 50 30 IDEAMN COc1ccc(N(CCC(N)=O)C(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000021406517 524364047 /nfs/dbraw/zinc/36/40/47/524364047.db2.gz URISNYBKTQGCOC-UHFFFAOYSA-N 0 1 449.555 1.983 50 30 IDEAMN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)o1 ZINC000012371821 525153940 /nfs/dbraw/zinc/15/39/40/525153940.db2.gz HUFQRNYOZKCNCH-WJDWOHSUSA-N 0 1 434.474 1.359 50 30 IDEAMN CCCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360430 556048012 /nfs/dbraw/zinc/04/80/12/556048012.db2.gz IORRQSPXISDXRQ-DJKKODMXSA-N 0 1 435.282 1.758 50 30 IDEAMN C=CCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000008856731 556227528 /nfs/dbraw/zinc/22/75/28/556227528.db2.gz XLBXTRPUNXHBFM-DJKKODMXSA-N 0 1 433.266 1.534 50 30 IDEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013726578 556718382 /nfs/dbraw/zinc/71/83/82/556718382.db2.gz ZMLYMBPMRXBEPY-IBGZPJMESA-N 0 1 440.500 1.963 50 30 IDEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000004039035 562941210 /nfs/dbraw/zinc/94/12/10/562941210.db2.gz KBSJGMANYBQASA-NRFANRHFSA-N 0 1 447.495 1.948 50 30 IDEAMN COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000011910548 568820866 /nfs/dbraw/zinc/82/08/66/568820866.db2.gz KAKWOSZGVHUCIU-GOSISDBHSA-N 0 1 439.560 1.673 50 30 IDEAMN N#Cc1ccc(CN2CCC(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 ZINC000524733141 569127128 /nfs/dbraw/zinc/12/71/28/569127128.db2.gz YPKAQKFLJNBJHJ-NRFANRHFSA-N 0 1 431.496 1.780 50 30 IDEAMN COc1c(Cl)cc(Cl)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO ZINC000252680127 569210702 /nfs/dbraw/zinc/21/07/02/569210702.db2.gz WFMJQHFTHHRJRR-UHFFFAOYSA-N 0 1 441.275 1.187 50 30 IDEAMN CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cc1 ZINC000225681815 569406981 /nfs/dbraw/zinc/40/69/81/569406981.db2.gz LVHHPPLRKGCZIJ-UHFFFAOYSA-N 0 1 442.541 1.797 50 30 IDEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102738549 522164085 /nfs/dbraw/zinc/16/40/85/522164085.db2.gz QJQRNPDASKSOER-SELCWUDQSA-N 0 1 426.473 1.796 50 30 IDEAMN Oc1ccc2ccccc2c1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000009296491 556275453 /nfs/dbraw/zinc/27/54/53/556275453.db2.gz AMIUSBMWGRYUEF-HZHRSRAPSA-N 0 1 435.488 1.850 50 30 IDEAMN C#CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000002970745 557134419 /nfs/dbraw/zinc/13/44/19/557134419.db2.gz WCKKLJHPQIRFFQ-UHFFFAOYSA-N 0 1 440.193 1.451 50 30 IDEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000102740270 557380515 /nfs/dbraw/zinc/38/05/15/557380515.db2.gz NNVSGDNXJFODKE-NHFXJNLRSA-N 0 1 442.491 1.930 50 30 IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1 ZINC000102892192 557405862 /nfs/dbraw/zinc/40/58/62/557405862.db2.gz XHUSNXCKEGMKPH-GHNGSUTGSA-N 0 1 428.397 1.731 50 30 IDEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000004039073 562941181 /nfs/dbraw/zinc/94/11/81/562941181.db2.gz BQSAKGGSQDRDBJ-NRFANRHFSA-N 0 1 447.495 1.948 50 30 IDEAMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@]2(O)C(=O)OC)cc1 ZINC000001085818 568657521 /nfs/dbraw/zinc/65/75/21/568657521.db2.gz VDJASVNLMIFWGH-JOCHJYFZSA-N 0 1 425.393 1.767 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C ZINC000009270716 569517633 /nfs/dbraw/zinc/51/76/33/569517633.db2.gz VPYLKSCMBYSIEP-SFHVURJKSA-N 0 1 426.473 1.953 50 30 IDEAMN C#CCOC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150895 518300454 /nfs/dbraw/zinc/30/04/54/518300454.db2.gz ZAJOROVCSWCLBL-FQEVSTJZSA-N 0 1 429.517 1.637 50 30 IDEAMN CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)OCO3)CC1 ZINC000020614281 523918000 /nfs/dbraw/zinc/91/80/00/523918000.db2.gz YCSDCSJVZDFYBV-IBGZPJMESA-N 0 1 435.484 1.330 50 30 IDEAMN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCN(C)CC3)ccc21 ZINC000022734304 523999639 /nfs/dbraw/zinc/99/96/39/523999639.db2.gz YKCAHSKUVITNGC-QHCPKHFHSA-N 0 1 446.555 1.594 50 30 IDEAMN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000013690025 524172055 /nfs/dbraw/zinc/17/20/55/524172055.db2.gz FRTVZRSLRFKEEC-FQEVSTJZSA-N 0 1 440.500 1.946 50 30 IDEAMN COc1c(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-] ZINC000334160325 556837425 /nfs/dbraw/zinc/83/74/25/556837425.db2.gz BASFGPOFQOFOJN-DEDYPNTBSA-N 0 1 428.453 1.671 50 30 IDEAMN Cc1cc(=O)[nH]c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C#N ZINC000023673828 557371150 /nfs/dbraw/zinc/37/11/50/557371150.db2.gz HCLHQGAOSGKYPJ-UHFFFAOYSA-N 0 1 426.498 1.720 50 30 IDEAMN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000102857023 557398565 /nfs/dbraw/zinc/39/85/65/557398565.db2.gz PBOKUHSHROIFIQ-QOJBNDRUSA-N 0 1 436.468 1.990 50 30 IDEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000004039051 562941189 /nfs/dbraw/zinc/94/11/89/562941189.db2.gz KBSJGMANYBQASA-OAQYLSRUSA-N 0 1 447.495 1.948 50 30 IDEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCC(N)=O)cc1 ZINC000019999332 568836814 /nfs/dbraw/zinc/83/68/14/568836814.db2.gz JSGVVKXZOQOVBW-SFHVURJKSA-N 0 1 429.498 1.752 50 30 IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1 ZINC000009464689 569537711 /nfs/dbraw/zinc/53/77/11/569537711.db2.gz XIHNPLBSSWHKTP-GOSISDBHSA-N 0 1 428.397 1.888 50 30 IDEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013691852 522171595 /nfs/dbraw/zinc/17/15/95/522171595.db2.gz KVBCPQJSPLXYGJ-SFHVURJKSA-N 0 1 426.473 1.953 50 30 IDEAMN Cc1[nH]c(=O)[nH]c(=O)c1C=NN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000013570787 525401721 /nfs/dbraw/zinc/40/17/21/525401721.db2.gz UEBMAMPXZMVGPU-GEVRCRHISA-N 0 1 442.888 1.695 50 30 IDEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1 ZINC000034677208 555795391 /nfs/dbraw/zinc/79/53/91/555795391.db2.gz WGIUWAHFYUGAHW-SFHVURJKSA-N 0 1 442.516 1.778 50 30 IDEAMN COc1cccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)c1O ZINC000005356596 556047695 /nfs/dbraw/zinc/04/76/95/556047695.db2.gz NERMWLYHIHPVEM-FOKLQQMPSA-N 0 1 434.456 1.940 50 30 IDEAMN CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCOC)CC1 ZINC000004812499 557136398 /nfs/dbraw/zinc/13/63/98/557136398.db2.gz MLCAOWJQCMNEJV-MRXNPFEDSA-N 0 1 425.489 1.779 50 30 IDEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102741553 557376267 /nfs/dbraw/zinc/37/62/67/557376267.db2.gz KYKLMFORRXQFJA-WOOAAIBNSA-N 0 1 440.500 1.807 50 30 IDEAMN Cc1ncc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000102738795 557380294 /nfs/dbraw/zinc/38/02/94/557380294.db2.gz FSBGYPVRMFZPOY-YDJIHCHBSA-N 0 1 440.475 1.986 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C ZINC000102882291 557408334 /nfs/dbraw/zinc/40/83/34/557408334.db2.gz SJPHGTDQNBPASD-CQGUWYRNSA-N 0 1 426.473 1.796 50 30 IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H]3CSC[C@H]3O)C1=O)O2 ZINC000263586905 568759951 /nfs/dbraw/zinc/75/99/51/568759951.db2.gz ZLCUAISAQVPXBL-KIEKVVTASA-N 0 1 445.493 1.635 50 30 biogenic IDEAMN C=CCN1C(=O)C(=CNc2ccc(C(=O)OCC[NH+](CC)CC)cc2)C(=O)[N-]C1=S ZINC000009111103 569502249 /nfs/dbraw/zinc/50/22/49/569502249.db2.gz VRSCQHRBYDEQSS-SAPNQHFASA-N 0 1 430.530 1.910 50 30 IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1 ZINC000009424189 569533094 /nfs/dbraw/zinc/53/30/94/569533094.db2.gz PNMXYMAONGVRNH-SFHVURJKSA-N 0 1 428.397 1.888 50 30 IDEAMN CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCCOC)CC1 ZINC000009439356 569535092 /nfs/dbraw/zinc/53/50/92/569535092.db2.gz JOULIENHGVNSBR-MRXNPFEDSA-N 0 1 440.504 1.668 50 30 IDEAMN Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009783104 569567770 /nfs/dbraw/zinc/56/77/70/569567770.db2.gz CKNNIVHJCDRSFK-HXUWFJFHSA-N 0 1 441.557 1.567 50 30 IDEAMN C=CCN1CCN(CC2=NC(=O)N[C@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)CC1 ZINC000067287762 518866478 /nfs/dbraw/zinc/86/64/78/518866478.db2.gz MXFZREOLIBZORS-HXUWFJFHSA-N 0 1 430.505 1.288 50 30 IDEAMN COC(=O)CCNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000253397959 523072388 /nfs/dbraw/zinc/07/23/88/523072388.db2.gz BUDKZUASMUODEV-NCSHYYEOSA-N 0 1 429.425 1.721 50 30 biogenic IDEAMN O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000004014500 555952893 /nfs/dbraw/zinc/95/28/93/555952893.db2.gz HSUSCEUDTZMNEH-HXUWFJFHSA-N 0 1 437.452 1.721 50 30 IDEAMN CC(C)OC[C@H](O)Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313111 556044779 /nfs/dbraw/zinc/04/47/79/556044779.db2.gz BRMQCGTXBOEJLM-UZGPYCRPSA-N 0 1 434.884 1.309 50 30 IDEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000102736824 557373329 /nfs/dbraw/zinc/37/33/29/557373329.db2.gz SCQJULVQQSIOJD-LFVOPCPISA-N 0 1 428.464 1.920 50 30 IDEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102741475 557376402 /nfs/dbraw/zinc/37/64/02/557376402.db2.gz MYYFUHLVUHFLJT-LFVOPCPISA-N 0 1 438.484 1.863 50 30 IDEAMN O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000006143620 568845893 /nfs/dbraw/zinc/84/58/93/568845893.db2.gz WDOBTPXRGGFKIK-HXUWFJFHSA-N 0 1 437.452 1.721 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C ZINC000009240490 569514636 /nfs/dbraw/zinc/51/46/36/569514636.db2.gz MGUDWPKMQMSYFG-GOSISDBHSA-N 0 1 426.473 1.953 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C ZINC000009270719 569517622 /nfs/dbraw/zinc/51/76/22/569517622.db2.gz VPYLKSCMBYSIEP-GOSISDBHSA-N 0 1 426.473 1.953 50 30 IDEAMN COc1cccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)c1O ZINC000009403445 569529482 /nfs/dbraw/zinc/52/94/82/569529482.db2.gz BKDCRASJCPCZHI-WYMPLXKRSA-N 0 1 448.483 1.951 50 30 IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3ncn(C)n3)C1=O)O2 ZINC000253396311 518242452 /nfs/dbraw/zinc/24/24/52/518242452.db2.gz AZFPNDZDKGERPK-NCSHYYEOSA-N 0 1 438.440 1.487 50 30 biogenic IDEAMN C=CCN1CCN(CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)CC1 ZINC000067287765 518865306 /nfs/dbraw/zinc/86/53/06/518865306.db2.gz MXFZREOLIBZORS-FQEVSTJZSA-N 0 1 430.505 1.288 50 30 IDEAMN CCOC(=O)C1C(CN2CCN(CCC#N)CC2)=NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000022828626 520515074 /nfs/dbraw/zinc/51/50/74/520515074.db2.gz UTGCFMMWJDHIBD-HXUWFJFHSA-N 0 1 441.488 1.118 50 30 IDEAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCN(C)CC2)cc1 ZINC000022809610 522248371 /nfs/dbraw/zinc/24/83/71/522248371.db2.gz SZVKVQPVQCASJD-QFIPXVFZSA-N 0 1 434.544 1.668 50 30 IDEAMN CN1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)CC1 ZINC000021345418 523927370 /nfs/dbraw/zinc/92/73/70/523927370.db2.gz WURYQMAGYSUGNE-YDZHTSKRSA-N 0 1 444.471 1.558 50 30 IDEAMN Cc1c2c(c(C)c(C)c1S(=O)(=O)NN/C=N/CCC[C@H]([NH3+])C(=O)[O-])OC(C)(C)C2 ZINC000071609782 525933311 /nfs/dbraw/zinc/93/33/11/525933311.db2.gz ASFXBICQUIOYIN-HNNXBMFYSA-N 0 1 426.539 1.329 50 30 IDEAMN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CC)CC2)SC1=S ZINC000002249614 535425653 /nfs/dbraw/zinc/42/56/53/535425653.db2.gz SNFIDELOEBEPAF-WJDWOHSUSA-N 0 1 431.587 1.928 50 30 IDEAMN C=CCCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](C)CC3)c(=O)[n-]2)cc1OC ZINC000034767478 555907067 /nfs/dbraw/zinc/90/70/67/555907067.db2.gz MTIIXFBGQYZXGQ-UHFFFAOYSA-N 0 1 427.505 1.914 50 30 IDEAMN COc1cccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1O ZINC000013785348 556308899 /nfs/dbraw/zinc/30/88/99/556308899.db2.gz MMZDCFFSLNEYJG-FSJBWODESA-N 0 1 434.456 1.642 50 30 IDEAMN CCN1CCN(c2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000022964548 556553219 /nfs/dbraw/zinc/55/32/19/556553219.db2.gz HBFIHUFHQWZUCT-UHFFFAOYSA-N 0 1 441.557 1.959 50 30 IDEAMN C=CCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C ZINC000263627612 557337773 /nfs/dbraw/zinc/33/77/73/557337773.db2.gz UCTPNIAGJOUOGX-UHFFFAOYSA-N 0 1 447.293 1.837 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C ZINC000102526059 557353162 /nfs/dbraw/zinc/35/31/62/557353162.db2.gz CQCBQFUWQODDPG-BDBAMQCISA-N 0 1 426.473 1.796 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C ZINC000102526066 557353493 /nfs/dbraw/zinc/35/34/93/557353493.db2.gz CQCBQFUWQODDPG-CQGUWYRNSA-N 0 1 426.473 1.796 50 30 IDEAMN COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102744513 557377405 /nfs/dbraw/zinc/37/74/05/557377405.db2.gz BOKBLLOZZOSPID-NHFXJNLRSA-N 0 1 440.500 1.789 50 30 IDEAMN O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1 ZINC000102890385 557405480 /nfs/dbraw/zinc/40/54/80/557405480.db2.gz KUUYWRLDNSCJNU-GHNGSUTGSA-N 0 1 428.397 1.731 50 30 IDEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000004039079 562941183 /nfs/dbraw/zinc/94/11/83/562941183.db2.gz BQSAKGGSQDRDBJ-OAQYLSRUSA-N 0 1 447.495 1.948 50 30 IDEAMN COc1c(I)cc(C=NNC(=N)N)cc1I ZINC000059145546 521867117 /nfs/dbraw/zinc/86/71/17/521867117.db2.gz ATJNYBMVFGYJKM-LNKIKWGQSA-N 0 1 444.014 1.721 50 30 IDEAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCN(C)CC2)cc1 ZINC000022809617 522241346 /nfs/dbraw/zinc/24/13/46/522241346.db2.gz SZVKVQPVQCASJD-JOCHJYFZSA-N 0 1 434.544 1.668 50 30 IDEAMN COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013692324 525387704 /nfs/dbraw/zinc/38/77/04/525387704.db2.gz QNTRSMXPKISFEH-FQEVSTJZSA-N 0 1 440.500 1.946 50 30 IDEAMN C=C(C)Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004517952 555999232 /nfs/dbraw/zinc/99/92/32/555999232.db2.gz HSWDZZMHDLFSIW-FBCYGCLPSA-N 0 1 433.266 1.914 50 30 IDEAMN Cc1ccc(Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005356453 556047567 /nfs/dbraw/zinc/04/75/67/556047567.db2.gz VHHRYWYFHMOPCT-FOKLQQMPSA-N 0 1 434.456 1.648 50 30 IDEAMN COc1cccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1O ZINC000005358495 556047815 /nfs/dbraw/zinc/04/78/15/556047815.db2.gz MMZDCFFSLNEYJG-FMCGGJTJSA-N 0 1 434.456 1.642 50 30 IDEAMN COc1ccc(C(=N)NOC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013880376 556325644 /nfs/dbraw/zinc/32/56/44/556325644.db2.gz FZRPSGSKPPGLQH-KRWDZBQOSA-N 0 1 431.470 1.547 50 30 IDEAMN COc1ccc(C(=N)NOC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013880378 556325716 /nfs/dbraw/zinc/32/57/16/556325716.db2.gz FZRPSGSKPPGLQH-QGZVFWFLSA-N 0 1 431.470 1.547 50 30 IDEAMN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cc([N+](=O)[O-])ccc1O ZINC000019799792 557522674 /nfs/dbraw/zinc/52/26/74/557522674.db2.gz SGIXTNMPGRWRRX-OAHLLOKOSA-N 0 1 432.392 1.863 50 30 IDEAMN CCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C ZINC000254555556 569402399 /nfs/dbraw/zinc/40/23/99/569402399.db2.gz YFJAKXVQBAEODE-UHFFFAOYSA-N 0 1 435.282 1.671 50 30 IDEAMN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)c1 ZINC000040013489 518289849 /nfs/dbraw/zinc/28/98/49/518289849.db2.gz PXLIFZQEPLVQES-UHFFFAOYSA-N 0 1 426.542 1.911 50 30 IDEAMN COc1c(Cl)cc(Cl)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO ZINC000005226279 521835642 /nfs/dbraw/zinc/83/56/42/521835642.db2.gz WFMJQHFTHHRJRR-DNTJNYDQSA-N 0 1 441.275 1.187 50 30 biogenic IDEAMN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000013690026 524107881 /nfs/dbraw/zinc/10/78/81/524107881.db2.gz FRTVZRSLRFKEEC-HXUWFJFHSA-N 0 1 440.500 1.946 50 30 IDEAMN COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013692325 525218548 /nfs/dbraw/zinc/21/85/48/525218548.db2.gz QNTRSMXPKISFEH-HXUWFJFHSA-N 0 1 440.500 1.946 50 30 IDEAMN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CC)CC2)SC1=S ZINC000097474680 535425450 /nfs/dbraw/zinc/42/54/50/535425450.db2.gz SNFIDELOEBEPAF-LFIBNONCSA-N 0 1 431.587 1.928 50 30 IDEAMN O=C1NC(=S)NC(=O)C1=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000002546188 555786913 /nfs/dbraw/zinc/78/69/13/555786913.db2.gz DYMRQWPYFCBFCH-UHFFFAOYSA-N 0 1 429.483 1.577 50 30 IDEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000102736910 557369538 /nfs/dbraw/zinc/36/95/38/557369538.db2.gz SGARDXNBRHPBLO-LFVOPCPISA-N 0 1 428.464 1.920 50 30 IDEAMN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000102741794 557376304 /nfs/dbraw/zinc/37/63/04/557376304.db2.gz OALJAVUHIFCABT-NHFXJNLRSA-N 0 1 440.500 1.789 50 30 IDEAMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@]2(O)C(=O)OC)cc1 ZINC000001085819 568657513 /nfs/dbraw/zinc/65/75/13/568657513.db2.gz VDJASVNLMIFWGH-QFIPXVFZSA-N 0 1 425.393 1.767 50 30 IDEAMN N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c(O)cn3CCc3ccccc3)c12 ZINC000025572836 568736188 /nfs/dbraw/zinc/73/61/88/568736188.db2.gz GWSOXDSVBSIZGG-UHFFFAOYSA-N 0 1 429.484 1.748 50 30 IDEAMN Cc1ccc(OC[C@@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009110829 569502200 /nfs/dbraw/zinc/50/22/00/569502200.db2.gz VEIIRHXVHNFLHI-PZLKWIMZSA-N 0 1 449.471 1.013 50 30 IDEAMN O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1 ZINC000009424310 569533062 /nfs/dbraw/zinc/53/30/62/569533062.db2.gz HUOOVFZWZMKAKU-SFHVURJKSA-N 0 1 428.397 1.888 50 30 IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1 ZINC000009463254 569537407 /nfs/dbraw/zinc/53/74/07/569537407.db2.gz XIHNPLBSSWHKTP-SFHVURJKSA-N 0 1 428.397 1.888 50 30 IDEAMN C=CCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000012531508 519196164 /nfs/dbraw/zinc/19/61/64/519196164.db2.gz CSZVUFVEWRNQLL-UFWORHAWSA-N 0 1 449.265 1.532 50 30 IDEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000019999335 521758688 /nfs/dbraw/zinc/75/86/88/521758688.db2.gz JSGVVKXZOQOVBW-GOSISDBHSA-N 0 1 429.498 1.752 50 30 IDEAMN CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)OCO3)CC1 ZINC000020614283 523919911 /nfs/dbraw/zinc/91/99/11/523919911.db2.gz YCSDCSJVZDFYBV-LJQANCHMSA-N 0 1 435.484 1.330 50 30 IDEAMN Clc1cc2c(cc1C=NN=c1nc(N3CCOCC3)[nH]c(N3CCOCC3)n1)OCO2 ZINC000009296728 556275528 /nfs/dbraw/zinc/27/55/28/556275528.db2.gz ONBHWZAKYVLOLK-SRZZPIQSSA-N 0 1 447.883 1.373 50 30 IDEAMN OCC#Cc1ccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)s1 ZINC000011816757 568820788 /nfs/dbraw/zinc/82/07/88/568820788.db2.gz WFDLIGGOADQWOH-DHIUTWEWSA-N 0 1 429.561 1.988 50 30 IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3nc(N)n[nH]3)C1=O)O2 ZINC000253413634 569265978 /nfs/dbraw/zinc/26/59/78/569265978.db2.gz VGUAKSIQOXPFLO-LNYGYFNRSA-N 0 1 439.428 1.059 50 30 biogenic IDEAMN C/C=C/Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008934412 569487956 /nfs/dbraw/zinc/48/79/56/569487956.db2.gz MXSCJHPJNRHCDG-ZUNGZNNASA-N 0 1 433.266 1.914 50 30 IDEAMN COc1cccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)c1O ZINC000009187720 569510378 /nfs/dbraw/zinc/51/03/78/569510378.db2.gz OLZFEWCLMIDTER-AUEPDCJTSA-N 0 1 438.419 1.771 50 30 IDEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000102736907 526483775 /nfs/dbraw/zinc/48/37/75/526483775.db2.gz SGARDXNBRHPBLO-WOOAAIBNSA-N 0 1 428.464 1.920 50 30 IDEAMN C=C(C)Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009156801 556249483 /nfs/dbraw/zinc/24/94/83/556249483.db2.gz MFCHXUWQEGJMJY-DNTJNYDQSA-N 0 1 447.293 1.924 50 30 IDEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013726581 556718367 /nfs/dbraw/zinc/71/83/67/556718367.db2.gz ZMLYMBPMRXBEPY-LJQANCHMSA-N 0 1 440.500 1.963 50 30 IDEAMN N=C(NOC(=O)c1ccn(COc2ccccc2Cl)n1)c1ccc(OCC(N)=O)cc1 ZINC000019639296 556836857 /nfs/dbraw/zinc/83/68/57/556836857.db2.gz DQWZWBKPZWLDMQ-UHFFFAOYSA-N 0 1 443.847 1.914 50 30 IDEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000018037224 557230936 /nfs/dbraw/zinc/23/09/36/557230936.db2.gz HRYQGABPWUSYFE-LJQANCHMSA-N 0 1 427.457 1.592 50 30 IDEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102741471 557376334 /nfs/dbraw/zinc/37/63/34/557376334.db2.gz MYYFUHLVUHFLJT-WOOAAIBNSA-N 0 1 438.484 1.863 50 30 IDEAMN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000102857020 557398600 /nfs/dbraw/zinc/39/86/00/557398600.db2.gz PBOKUHSHROIFIQ-ASBZNUFUSA-N 0 1 436.468 1.990 50 30 IDEAMN C=CCn1c(=O)c2c(nc(NN=Cc3cc(Br)ccc3O)n2C)n(C)c1=O ZINC000010272111 569580137 /nfs/dbraw/zinc/58/01/37/569580137.db2.gz JMLZFUQOENCEST-DJKKODMXSA-N 0 1 433.266 1.534 50 30 IDEAMN Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000013126678 527406503 /nfs/dbraw/zinc/40/65/03/527406503.db2.gz CKNNIVHJCDRSFK-FQEVSTJZSA-N 0 1 441.557 1.567 50 30 IDEAMN C=CCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033145671 556877685 /nfs/dbraw/zinc/87/76/85/556877685.db2.gz CSZVUFVEWRNQLL-UWVJOHFNSA-N 0 1 449.265 1.532 50 30 IDEAMN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000102741795 557376397 /nfs/dbraw/zinc/37/63/97/557376397.db2.gz OALJAVUHIFCABT-YDJIHCHBSA-N 0 1 440.500 1.789 50 30 IDEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000102737211 557379493 /nfs/dbraw/zinc/37/94/93/557379493.db2.gz FQDJFNPQSFSDEN-NHFXJNLRSA-N 0 1 442.491 1.930 50 30 IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1 ZINC000102866188 557404318 /nfs/dbraw/zinc/40/43/18/557404318.db2.gz HDVHUKKLECSASX-SELCWUDQSA-N 0 1 428.397 1.731 50 30 IDEAMN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc([N+](=O)[O-])ccc1O ZINC000019799794 557522707 /nfs/dbraw/zinc/52/27/07/557522707.db2.gz SGIXTNMPGRWRRX-HNNXBMFYSA-N 0 1 432.392 1.863 50 30 IDEAMN COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000011910547 568820840 /nfs/dbraw/zinc/82/08/40/568820840.db2.gz KAKWOSZGVHUCIU-SFHVURJKSA-N 0 1 439.560 1.673 50 30 IDEAMN O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000006143621 568845910 /nfs/dbraw/zinc/84/59/10/568845910.db2.gz WDOBTPXRGGFKIK-FQEVSTJZSA-N 0 1 437.452 1.721 50 30 IDEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(O)c1 ZINC000020309534 569359714 /nfs/dbraw/zinc/35/97/14/569359714.db2.gz MHJVXZIIFXWDBI-FQEVSTJZSA-N 0 1 439.468 1.706 50 30 IDEAMN COc1cc(-c2cc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)[nH]n2)cc(OC)c1OC ZINC000225683306 569407005 /nfs/dbraw/zinc/40/70/05/569407005.db2.gz JNWCQCAPPKTXSD-UHFFFAOYSA-N 0 1 435.440 1.861 50 30 IDEAMN Cc1ccc(OC[C@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009292972 569520114 /nfs/dbraw/zinc/52/01/14/569520114.db2.gz KHXNSRRAOQASMY-JKHIYUEESA-N 0 1 449.471 1.013 50 30 IDEAMN C#CCOC[C@H](O)CN(CCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150897 518307694 /nfs/dbraw/zinc/30/76/94/518307694.db2.gz ZAJOROVCSWCLBL-HXUWFJFHSA-N 0 1 429.517 1.637 50 30 IDEAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCN(C)CC3)ccc21 ZINC000022734307 523998376 /nfs/dbraw/zinc/99/83/76/523998376.db2.gz YKCAHSKUVITNGC-HSZRJFAPSA-N 0 1 446.555 1.594 50 30 IDEAMN NC(=S)N/N=C/c1cc(I)c(O)c(I)c1 ZINC000013763967 556302197 /nfs/dbraw/zinc/30/21/97/556302197.db2.gz URUZIJZUGSVSRZ-KGVSQERTSA-N 0 1 447.039 1.769 50 30 IDEAMN Cc1ncc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000102738793 557380273 /nfs/dbraw/zinc/38/02/73/557380273.db2.gz FSBGYPVRMFZPOY-NHFXJNLRSA-N 0 1 440.475 1.986 50 30 IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1 ZINC000102866189 557404475 /nfs/dbraw/zinc/40/44/75/557404475.db2.gz HDVHUKKLECSASX-GHNGSUTGSA-N 0 1 428.397 1.731 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C ZINC000102882290 557408343 /nfs/dbraw/zinc/40/83/43/557408343.db2.gz SJPHGTDQNBPASD-BDBAMQCISA-N 0 1 426.473 1.796 50 30 IDEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000008558506 562949606 /nfs/dbraw/zinc/94/96/06/562949606.db2.gz HRYQGABPWUSYFE-IBGZPJMESA-N 0 1 427.457 1.592 50 30 IDEAMN CNC(=O)[C@H](C)NC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000263585264 568758883 /nfs/dbraw/zinc/75/88/83/568758883.db2.gz GWKLBGJICWVQTP-AYGICIEISA-N 0 1 428.441 1.293 50 30 biogenic IDEAMN Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)c1C ZINC000225681778 569407019 /nfs/dbraw/zinc/40/70/19/569407019.db2.gz PYMTYJJIQKYAQW-UHFFFAOYSA-N 0 1 442.541 1.734 50 30 IDEAMN C=CCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C ZINC000009057725 569499214 /nfs/dbraw/zinc/49/92/14/569499214.db2.gz UCTPNIAGJOUOGX-KEBDBYFISA-N 0 1 447.293 1.837 50 30 IDEAMN Cc1ccc(OC[C@@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009292973 569520063 /nfs/dbraw/zinc/52/00/63/569520063.db2.gz KHXNSRRAOQASMY-PZLKWIMZSA-N 0 1 449.471 1.013 50 30 IDEAMN C/C(Cl)=C/Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005909062 518476131 /nfs/dbraw/zinc/47/61/31/518476131.db2.gz DEMNSCLTSPKAQX-ZKRKXYIJSA-N 0 1 431.840 1.931 50 30 IDEAMN Cn1c2nc(NN=Cc3ccc(O)cc3O)n(CCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000005356363 556047582 /nfs/dbraw/zinc/04/75/82/556047582.db2.gz CCKVJIMIVMABML-WSDLNYQXSA-N 0 1 436.428 1.360 50 30 IDEAMN C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(Br)cc3)C2)c1=O ZINC000101455990 557286256 /nfs/dbraw/zinc/28/62/56/557286256.db2.gz HWFYJZREGDGCQX-AWEZNQCLSA-N 0 1 433.262 1.888 50 30 IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H]3CSC[C@@H]3O)C1=O)O2 ZINC000263586906 568759942 /nfs/dbraw/zinc/75/99/42/568759942.db2.gz ZLCUAISAQVPXBL-MNSWIZTASA-N 0 1 445.493 1.635 50 30 biogenic IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCOCCO)C1=O)O2 ZINC000253412744 569265882 /nfs/dbraw/zinc/26/58/82/569265882.db2.gz RWSXYEFZKRKYSB-QMUTUGEISA-N 0 1 431.441 1.167 50 30 biogenic IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1 ZINC000009425002 526267912 /nfs/dbraw/zinc/26/79/12/526267912.db2.gz PNMXYMAONGVRNH-GOSISDBHSA-N 0 1 428.397 1.888 50 30 IDEAMN CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCCOC)CC1 ZINC000013810505 556311815 /nfs/dbraw/zinc/31/18/15/556311815.db2.gz JOULIENHGVNSBR-INIZCTEOSA-N 0 1 440.504 1.668 50 30 IDEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102738545 557379932 /nfs/dbraw/zinc/37/99/32/557379932.db2.gz QJQRNPDASKSOER-GHNGSUTGSA-N 0 1 426.473 1.796 50 30 IDEAMN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl ZINC000008683114 562961852 /nfs/dbraw/zinc/96/18/52/562961852.db2.gz VHELMRXIIDQHKG-UDWIEESQSA-N 0 1 448.871 1.552 50 30 IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H]3CSC[C@@H]3O)C1=O)O2 ZINC000263586908 568759925 /nfs/dbraw/zinc/75/99/25/568759925.db2.gz ZLCUAISAQVPXBL-ZAKRHGSWSA-N 0 1 445.493 1.635 50 30 biogenic IDEAMN C=CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000002058182 568834430 /nfs/dbraw/zinc/83/44/30/568834430.db2.gz NHLNHUGPIGAULS-UHFFFAOYSA-N 0 1 428.182 1.614 50 30 IDEAMN C=CCN1C(=O)NC(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O ZINC000033550670 568866609 /nfs/dbraw/zinc/86/66/09/568866609.db2.gz VERVHWBOUGAPIA-POHAHGRESA-N 0 1 442.209 1.956 50 30 IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)NC(C)C)C1=O)O2 ZINC000253412294 569265885 /nfs/dbraw/zinc/26/58/85/569265885.db2.gz QNHNAUJPPVXKMR-LJJIPZOBSA-N 0 1 442.468 1.683 50 30 biogenic IDEAMN CC(=O)NCCNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000253413105 569265951 /nfs/dbraw/zinc/26/59/51/569265951.db2.gz TUIOGMCZDFUPAG-NCSHYYEOSA-N 0 1 428.441 1.294 50 30 biogenic IDEAMN CC(=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1 ZINC000008872356 533417747 /nfs/dbraw/zinc/41/77/47/533417747.db2.gz KNPKRMUOWKRSIW-OEAKJJBVSA-N 0 1 428.453 1.289 50 30 IDEAMN O=[N+]([O-])c1cc(C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)ccc1N1CCOCC1 ZINC000013166695 527326123 /nfs/dbraw/zinc/32/61/23/527326123.db2.gz UKNYWOFIAGLUTJ-WSDLNYQXSA-N 0 1 431.428 1.643 50 30 IDEAMN C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1 ZINC000034677209 555795424 /nfs/dbraw/zinc/79/54/24/555795424.db2.gz WGIUWAHFYUGAHW-GOSISDBHSA-N 0 1 442.516 1.778 50 30 IDEAMN CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCOC)CC1 ZINC000004812501 557136476 /nfs/dbraw/zinc/13/64/76/557136476.db2.gz MLCAOWJQCMNEJV-INIZCTEOSA-N 0 1 425.489 1.779 50 30 IDEAMN C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101455992 557286172 /nfs/dbraw/zinc/28/61/72/557286172.db2.gz HWFYJZREGDGCQX-CQSZACIVSA-N 0 1 433.262 1.888 50 30 IDEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102741555 557376246 /nfs/dbraw/zinc/37/62/46/557376246.db2.gz KYKLMFORRXQFJA-LFVOPCPISA-N 0 1 440.500 1.807 50 30 IDEAMN COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102744517 557377470 /nfs/dbraw/zinc/37/74/70/557377470.db2.gz BOKBLLOZZOSPID-YDJIHCHBSA-N 0 1 440.500 1.789 50 30 IDEAMN O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1 ZINC000102890388 557405433 /nfs/dbraw/zinc/40/54/33/557405433.db2.gz KUUYWRLDNSCJNU-SELCWUDQSA-N 0 1 428.397 1.731 50 30 IDEAMN COc1cc(Cl)cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O ZINC000006905967 569105816 /nfs/dbraw/zinc/10/58/16/569105816.db2.gz BQSBESXKZWDOTP-CIAFOILYSA-N 0 1 449.899 1.358 50 30 IDEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(O)c1 ZINC000020309531 569359825 /nfs/dbraw/zinc/35/98/25/569359825.db2.gz MHJVXZIIFXWDBI-HXUWFJFHSA-N 0 1 439.468 1.706 50 30 IDEAMN Cc1ccc(OC[C@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009110828 569502191 /nfs/dbraw/zinc/50/21/91/569502191.db2.gz VEIIRHXVHNFLHI-JKHIYUEESA-N 0 1 449.471 1.013 50 30 IDEAMN O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000004014498 555952884 /nfs/dbraw/zinc/95/28/84/555952884.db2.gz HSUSCEUDTZMNEH-FQEVSTJZSA-N 0 1 437.452 1.721 50 30 IDEAMN NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000004574493 556001952 /nfs/dbraw/zinc/00/19/52/556001952.db2.gz INWTXPABRGYZFG-UHFFFAOYSA-N 0 1 425.580 1.057 50 30 IDEAMN CC(C)OC[C@@H](O)Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313113 556044723 /nfs/dbraw/zinc/04/47/23/556044723.db2.gz BRMQCGTXBOEJLM-RSZRJMOXSA-N 0 1 434.884 1.309 50 30 IDEAMN Cn1c2nc(NN=Cc3ccc(O)cc3O)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000025540180 557213705 /nfs/dbraw/zinc/21/37/05/557213705.db2.gz ZFBAYQJAENFHGF-YDZHTSKRSA-N 0 1 434.456 1.534 50 30 IDEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000102740273 557306792 /nfs/dbraw/zinc/30/67/92/557306792.db2.gz NNVSGDNXJFODKE-YDJIHCHBSA-N 0 1 442.491 1.930 50 30 IDEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000102736821 557373138 /nfs/dbraw/zinc/37/31/38/557373138.db2.gz SCQJULVQQSIOJD-WOOAAIBNSA-N 0 1 428.464 1.920 50 30 IDEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000102737213 557379460 /nfs/dbraw/zinc/37/94/60/557379460.db2.gz FQDJFNPQSFSDEN-YDJIHCHBSA-N 0 1 442.491 1.930 50 30 IDEAMN O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1 ZINC000102892190 557405760 /nfs/dbraw/zinc/40/57/60/557405760.db2.gz XHUSNXCKEGMKPH-SELCWUDQSA-N 0 1 428.397 1.731 50 30 IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H]3CSC[C@H]3O)C1=O)O2 ZINC000263586907 568759863 /nfs/dbraw/zinc/75/98/63/568759863.db2.gz ZLCUAISAQVPXBL-VCDFPNKXSA-N 0 1 445.493 1.635 50 30 biogenic IDEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCSCCO)C1=O)O2 ZINC000253414182 569266091 /nfs/dbraw/zinc/26/60/91/569266091.db2.gz WRBPIYKXPAKWQO-QMUTUGEISA-N 0 1 447.509 1.884 50 30 biogenic IDEAMN N#Cc1ccc(CN2CCN(C(=O)CNC(=O)c3c[nH]c4ccccc4c3=O)CC2)cc1 ZINC000040122806 569489651 /nfs/dbraw/zinc/48/96/51/569489651.db2.gz KIZODKGWQNXFCO-UHFFFAOYSA-N 0 1 429.480 1.474 50 30 IDEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C ZINC000009240487 569514639 /nfs/dbraw/zinc/51/46/39/569514639.db2.gz MGUDWPKMQMSYFG-SFHVURJKSA-N 0 1 426.473 1.953 50 30 IDEAMN O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1 ZINC000009436633 569534875 /nfs/dbraw/zinc/53/48/75/569534875.db2.gz HUOOVFZWZMKAKU-GOSISDBHSA-N 0 1 428.397 1.888 50 30 IDEAMN