smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCC(C)(C)CC1)C2 ZINC000329294425 1025729720 /nfs/dbraw/zinc/72/97/20/1025729720.db2.gz RYXJRLOIAYJXAB-AWEZNQCLSA-N 0 1 332.492 3.531 10 30 EHEEMN C[C@@H](N[C@@H]1CCCN(c2ccccc2F)C1=O)c1ccc(C#N)s1 ZINC000183360550 1027645052 /nfs/dbraw/zinc/64/50/52/1027645052.db2.gz MHWHLKMFAXQKLJ-IUODEOHRSA-N 0 1 343.427 3.605 10 30 EHEEMN COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)cc2)ccc1O ZINC000100191509 291002022 /nfs/dbraw/zinc/00/20/22/291002022.db2.gz UEPVWRDHSPMIAZ-IZTHOABVSA-N 0 1 338.359 3.844 10 30 biogenic,in-vivo EHEEMN Cc1cn2c(n1)[C@H](CNC([O-])=[NH+][C@@H](C)Cc1ccc(C)s1)CCC2 ZINC000328649492 1022453592 /nfs/dbraw/zinc/45/35/92/1022453592.db2.gz IQZVZMARWBJNGX-WFASDCNBSA-N 0 1 346.500 3.574 10 30 EHEEMN Cc1cnn(CC2CCN([C@@H](C)C(=O)NC3CCC(C)CC3)CC2)c1 ZINC000329202651 1025664275 /nfs/dbraw/zinc/66/42/75/1025664275.db2.gz YCSNIDMAFWCORQ-RMXPPQQLSA-N 0 1 346.519 3.827 10 30 EHEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCC[C@H]1C1CCC1)C2 ZINC000329272853 1025714696 /nfs/dbraw/zinc/71/46/96/1025714696.db2.gz JSYLKGQTODQKNU-HOTGVXAUSA-N 0 1 344.503 3.674 10 30 EHEEMN CC(C)(C)c1cn2c(n1)CC[C@H](NC([O-])=[NH+]C1(C)CCCCC1)C2 ZINC000329339340 1030470534 /nfs/dbraw/zinc/47/05/34/1030470534.db2.gz QYRUHWSGOLRWRP-AWEZNQCLSA-N 0 1 332.492 3.722 10 30 EHEEMN O=[N+]([O-])c1ccc(N=NCc2ccccc2O)c(C(F)(F)F)c1 ZINC000005945791 563554997 /nfs/dbraw/zinc/55/49/97/563554997.db2.gz GTFIJWWKPPEPGY-QGMBQPNBSA-N 0 1 325.246 3.765 10 30 EHEEMN C=CC(C)(C)c1c(OC)cc(O)c2c1oc1c(O)c(O)ccc1c2=O ZINC000015121022 563982964 /nfs/dbraw/zinc/98/29/64/563982964.db2.gz PELOBHLTYBBGDO-UHFFFAOYSA-N 0 1 342.347 3.535 10 30 EHEEMN O=C(c1cnc2c(cnn2-c2cccc(F)c2)c1)c1ccccc1O ZINC000583650894 564018303 /nfs/dbraw/zinc/01/83/03/564018303.db2.gz WJBYFUKUZFYOQJ-VLGSPTGOSA-N 0 1 333.322 3.524 10 30 EHEEMN Cc1cnn([C@@H]2CCCN(C([O-])=[NH+][C@@H]3c4ccccc4C[C@H]3C)C2)c1 ZINC000329423830 1025831683 /nfs/dbraw/zinc/83/16/83/1025831683.db2.gz GFHCFXUZGKGCGV-SUMDDJOVSA-N 0 1 338.455 3.676 10 30 EHEEMN N#CCOc1ccccc1CNCc1ccc(Br)s1 ZINC000037985151 526476507 /nfs/dbraw/zinc/47/65/07/526476507.db2.gz KURPHTMIIMAPJK-UHFFFAOYSA-N 0 1 337.242 3.703 10 30 EHEEMN COc1cccc(C(=O)C=C(O)C(=O)Nc2cc(Cl)ccc2C)c1 ZINC000101355556 564019381 /nfs/dbraw/zinc/01/93/81/564019381.db2.gz XARMUWIFHJTYOC-YVLHZVERSA-N 0 1 345.782 3.920 10 30 EHEEMN O=C(NC[C@@H]1CCCC[C@@H]1C(F)(F)F)N[C@@H]1CCCc2cn[nH]c21 ZINC000330128335 1017974695 /nfs/dbraw/zinc/97/46/95/1017974695.db2.gz JKKGJKDKDIDOFI-WCFLWFBJSA-N 0 1 344.381 3.659 10 30 EHEEMN COc1ccc(CN2CCC(c3nc(C)cs3)CC2)cc1C#N ZINC000135020525 1018341582 /nfs/dbraw/zinc/34/15/82/1018341582.db2.gz KDANTEOJCNFURS-UHFFFAOYSA-N 0 1 327.453 3.711 10 30 EHEEMN N#Cc1ccccc1Cn1cccc1CN[C@H]1COc2ccccc21 ZINC000187870746 1028263915 /nfs/dbraw/zinc/26/39/15/1028263915.db2.gz DFLXOILDKLJHNL-FQEVSTJZSA-N 0 1 329.403 3.631 10 30 EHEEMN C[C@H](C#N)Oc1ccc(CN2CCC(Nc3nccs3)CC2)cc1 ZINC000189959004 1036167617 /nfs/dbraw/zinc/16/76/17/1036167617.db2.gz VKGRYUSUIAIRBD-CQSZACIVSA-N 0 1 342.468 3.510 10 30 EHEEMN N#C[C@@H]1CN(C([O-])=[NH+][C@H]2CCc3ccccc3C2)C[C@H]1c1ccccc1 ZINC000330201726 1024352026 /nfs/dbraw/zinc/35/20/26/1024352026.db2.gz YGGAZJFAPVGQEZ-HKBOAZHASA-N 0 1 345.446 3.697 10 30 EHEEMN C[C@@H](N[C@H]1CCCN(c2ccccc2F)C1=O)c1ccc(C#N)s1 ZINC000183360589 1027645138 /nfs/dbraw/zinc/64/51/38/1027645138.db2.gz MHWHLKMFAXQKLJ-DOMZBBRYSA-N 0 1 343.427 3.605 10 30 EHEEMN N#Cc1c(NC(=O)CCN[C@H]2CCC[C@H]2C#N)sc2c1CCCC2 ZINC000329617947 1031446017 /nfs/dbraw/zinc/44/60/17/1031446017.db2.gz SUQZKSGAXLDOMU-WFASDCNBSA-N 0 1 342.468 3.759 10 30 EHEEMN O=C(CN1CC[C@]2(O)CCCC[C@@H]2C1)NC12CC3CC(CC(C3)C1)C2 ZINC000330132341 1018002529 /nfs/dbraw/zinc/00/25/29/1018002529.db2.gz LJKVVPMGGGMWJC-DZQUYAIASA-N 0 1 346.515 3.539 10 30 EHEEMN CN(CC1CCCCC1)C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329187106 1025651701 /nfs/dbraw/zinc/65/17/01/1025651701.db2.gz BBODKOCROPGKDW-INIZCTEOSA-N 0 1 346.519 3.922 10 30 EHEEMN C=CCOc1ccc(CN2CCS[C@@H]3COCC[C@H]32)cc1Cl ZINC000247273665 1028768394 /nfs/dbraw/zinc/76/83/94/1028768394.db2.gz YFPXGIXWNWHUGO-NVXWUHKLSA-N 0 1 339.888 3.611 10 30 EHEEMN O=[N+]([O-])c1ccc(NN=Cc2cccc(O)c2)c(C(F)(F)F)c1 ZINC000005944396 563554989 /nfs/dbraw/zinc/55/49/89/563554989.db2.gz CJUMOQVZNWUAEX-QGMBQPNBSA-N 0 1 325.246 3.765 10 30 EHEEMN O=C(NC1CC(c2cccc(Cl)c2)C1)N[C@@H]1CCCc2cn[nH]c21 ZINC000330154088 1018445483 /nfs/dbraw/zinc/44/54/83/1018445483.db2.gz NFDCABGBYFYNCF-AVVWSFFYSA-N 0 1 344.846 3.890 10 30 EHEEMN N#CCSc1ccccc1NC(=O)C[N@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000245396120 1030049055 /nfs/dbraw/zinc/04/90/55/1030049055.db2.gz JZDXFCYHGFBZFH-NVXWUHKLSA-N 0 1 343.496 3.895 10 30 EHEEMN N#CCSc1ccccc1NC(=O)CN1CCC[C@H]2CCCC[C@H]21 ZINC000245396120 1030049063 /nfs/dbraw/zinc/04/90/63/1030049063.db2.gz JZDXFCYHGFBZFH-NVXWUHKLSA-N 0 1 343.496 3.895 10 30 EHEEMN N#CCSc1ccccc1NC(=O)C[N@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000245396119 1030049344 /nfs/dbraw/zinc/04/93/44/1030049344.db2.gz JZDXFCYHGFBZFH-DOTOQJQBSA-N 0 1 343.496 3.895 10 30 EHEEMN N#CCSc1ccccc1NC(=O)CN1CCC[C@@H]2CCCC[C@H]21 ZINC000245396119 1030049355 /nfs/dbraw/zinc/04/93/55/1030049355.db2.gz JZDXFCYHGFBZFH-DOTOQJQBSA-N 0 1 343.496 3.895 10 30 EHEEMN O=C(N[C@@H]1CCCc2cn[nH]c21)N[C@@H]1CCCc2cc(F)ccc21 ZINC000329088175 1025595497 /nfs/dbraw/zinc/59/54/97/1025595497.db2.gz VLKASTCDXORKTK-HZPDHXFCSA-N 0 1 328.391 3.507 10 30 EHEEMN C[C@@H]1CCCC[C@@H]1N(C)C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329187101 1029976765 /nfs/dbraw/zinc/97/67/65/1029976765.db2.gz BBBGRNUGYXFQBP-PMPSAXMXSA-N 0 1 346.519 3.920 10 30 EHEEMN C[C@@H](C#N)Oc1ccc(CN2CCC(Nc3nccs3)CC2)cc1 ZINC000189958984 1036167388 /nfs/dbraw/zinc/16/73/88/1036167388.db2.gz VKGRYUSUIAIRBD-AWEZNQCLSA-N 0 1 342.468 3.510 10 30 EHEEMN C#CCOc1ccc([C@@H](C)N[C@@H](c2n[nH]c(C)n2)c2ccccc2)cc1 ZINC000162522864 1042732488 /nfs/dbraw/zinc/73/24/88/1042732488.db2.gz WUSXQTICIMOACF-FOIQADDNSA-N 0 1 346.434 3.565 10 30 EHEEMN CCCCCOc1ccc(C=Nn2c(=S)[nH]nc2CC)cc1OC ZINC000001915996 520250640 /nfs/dbraw/zinc/25/06/40/520250640.db2.gz XIOAMDRTPQRHJJ-PDGQHHTCSA-N 0 1 348.472 3.963 10 30 EHEEMN C[C@H](CNC(=O)C[C@@H]1CCCCNC1=O)[N@H+]1CCc2ccccc2C1 ZINC000328797349 1022504473 /nfs/dbraw/zinc/50/44/73/1022504473.db2.gz VSJVKFZOSSGRSN-WBVHZDCISA-N 0 1 343.471 3.536 10 30 EHEEMN C[C@H](CNC(=O)C[C@@H]1CCCCNC1=O)N1CCc2ccccc2C1 ZINC000328797349 1022504483 /nfs/dbraw/zinc/50/44/83/1022504483.db2.gz VSJVKFZOSSGRSN-WBVHZDCISA-N 0 1 343.471 3.536 10 30 EHEEMN CN(C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1)C1CCCCC1 ZINC000329286734 1025722143 /nfs/dbraw/zinc/72/21/43/1025722143.db2.gz PLDCVRCUEVRVMA-AWEZNQCLSA-N 0 1 332.492 3.674 10 30 EHEEMN Cc1nc([NH+]=C([O-])N[C@@H]2CCc3nc(C(C)(C)C)cn3C2)sc1C ZINC000329187640 1029976196 /nfs/dbraw/zinc/97/61/96/1029976196.db2.gz BGDGLBVIEMVFSH-GFCCVEGCSA-N 0 1 347.488 3.595 10 30 EHEEMN CC[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329312231 1025745484 /nfs/dbraw/zinc/74/54/84/1025745484.db2.gz ZZGJDUXEXBSZBE-CABCVRRESA-N 0 1 332.492 3.531 10 30 EHEEMN C=C[C@H](CC(=O)N[C@@H](c1n[nH]c(C)n1)c1ccccc1)c1ccccc1 ZINC000128162523 1027401058 /nfs/dbraw/zinc/40/10/58/1027401058.db2.gz HJTFAFITFVIUPM-OXQOHEQNSA-N 0 1 346.434 3.679 10 30 EHEEMN C=CCOc1ccc(CN2CCS[C@H]3COCC[C@H]32)cc1Cl ZINC000247273673 1028769259 /nfs/dbraw/zinc/76/92/59/1028769259.db2.gz YFPXGIXWNWHUGO-WBVHZDCISA-N 0 1 339.888 3.611 10 30 EHEEMN Cc1cnn(CC2CCN([C@H](C)C(=O)NC3CCCCC3)CC2)c1 ZINC000329156990 1025632146 /nfs/dbraw/zinc/63/21/46/1025632146.db2.gz WBEWUQSJQMQNHA-MRXNPFEDSA-N 0 1 332.492 3.581 10 30 EHEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCC[C@@H]1C1CCC1)C2 ZINC000329272859 1025714156 /nfs/dbraw/zinc/71/41/56/1025714156.db2.gz JSYLKGQTODQKNU-JKSUJKDBSA-N 0 1 344.503 3.674 10 30 EHEEMN C=C[C@@H](CC(=O)N[C@@H](c1n[nH]c(C)n1)c1ccccc1)c1ccccc1 ZINC000128162974 1027400733 /nfs/dbraw/zinc/40/07/33/1027400733.db2.gz HJTFAFITFVIUPM-OXJNMPFZSA-N 0 1 346.434 3.679 10 30 EHEEMN CCC(N=Nc1cccc([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1 ZINC000005788759 520179858 /nfs/dbraw/zinc/17/98/58/520179858.db2.gz JUSRTZKYQXGKQQ-XDJHFCHBSA-N 0 1 329.356 3.838 10 30 EHEEMN C[C@H](C(=O)NCCC1=CCCCC1)N1CCC[C@H](n2cccn2)C1 ZINC000328694415 1022470766 /nfs/dbraw/zinc/47/07/66/1022470766.db2.gz JZHSOGORAYHBNI-AEFFLSMTSA-N 0 1 330.476 3.756 10 30 EHEEMN C[C@H]([NH+]=C([O-])N[C@@H]1CCc2c1cccc2F)[C@@H]1COc2ccccc21 ZINC000328843778 1022513384 /nfs/dbraw/zinc/51/33/84/1022513384.db2.gz PPZPMERMXSCLIS-ULFGMLNVSA-N 0 1 340.398 3.881 10 30 EHEEMN C[C@H](NC(=O)N[C@@H]1CCc2c1cccc2F)[C@@H]1COc2ccccc21 ZINC000328843778 1022513391 /nfs/dbraw/zinc/51/33/91/1022513391.db2.gz PPZPMERMXSCLIS-ULFGMLNVSA-N 0 1 340.398 3.881 10 30 EHEEMN C[C@@H]1CCC[C@H](N(C)C([O-])=[NH+][C@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329308875 1025737473 /nfs/dbraw/zinc/73/74/73/1025737473.db2.gz YZRFMBUUOMYPBG-PMPSAXMXSA-N 0 1 346.519 3.920 10 30 EHEEMN COc1cccc(-c2cc(-c3ccccc3)[nH]c(=O)c2C#N)c1OC ZINC000196744121 537061860 /nfs/dbraw/zinc/06/18/60/537061860.db2.gz BERRWBIITMGROT-UHFFFAOYSA-N 0 1 332.359 3.598 10 30 EHEEMN C[C@H](CNC(=O)C[C@@H]1CCCCC(=O)N1)N1CCc2ccccc2C1 ZINC000328675623 1022460261 /nfs/dbraw/zinc/46/02/61/1022460261.db2.gz QYEYPLNWPPTTBS-QAPCUYQASA-N 0 1 343.471 3.679 10 30 EHEEMN C[C@H]1[C@@H](c2ccc(Br)cc2)OCCN1CCCCC#N ZINC000152477895 1026193737 /nfs/dbraw/zinc/19/37/37/1026193737.db2.gz QDRUQUCEIIWDSW-BBRMVZONSA-N 0 1 337.261 3.905 10 30 EHEEMN COc1ccc([C@H]2C/C(=N/O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1 ZINC000138295828 563999620 /nfs/dbraw/zinc/99/96/20/563999620.db2.gz OYGRPLURZDNYIE-VEBDILCHSA-N 0 1 340.423 3.946 10 30 EHEEMN COc1ccc([C@H]2C/C(=N/O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1 ZINC000138295726 563999631 /nfs/dbraw/zinc/99/96/31/563999631.db2.gz OYGRPLURZDNYIE-UFAOMZCCSA-N 0 1 340.423 3.946 10 30 EHEEMN O=C(NC[C@@H]1CCCC[C@@H]1C(F)(F)F)N[C@H]1CCCc2cn[nH]c21 ZINC000330128334 1017975618 /nfs/dbraw/zinc/97/56/18/1017975618.db2.gz JKKGJKDKDIDOFI-DRZSPHRISA-N 0 1 344.381 3.659 10 30 EHEEMN Cc1cnn(CC2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c1 ZINC000329106532 1025605848 /nfs/dbraw/zinc/60/58/48/1025605848.db2.gz DJJLFVSNOCPVNV-JENIJYKNSA-N 0 1 346.519 3.685 10 30 EHEEMN CC1(C)C[C@H](NCc2ncc(-c3ccc(C#N)cc3)o2)C(C)(C)O1 ZINC000376972276 1017222320 /nfs/dbraw/zinc/22/23/20/1017222320.db2.gz PPZMISYDMXREPO-INIZCTEOSA-N 0 1 325.412 3.649 10 30 EHEEMN N#Cc1c(NC(=O)CCN[C@@H]2CCC[C@H]2C#N)sc2c1CCCC2 ZINC000329617946 1031445700 /nfs/dbraw/zinc/44/57/00/1031445700.db2.gz SUQZKSGAXLDOMU-SWLSCSKDSA-N 0 1 342.468 3.759 10 30 EHEEMN C=C1[C@@H](O)[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCCN4C5)[C@@H]2C[C@@H]1CC3 ZINC000056871276 560083365 /nfs/dbraw/zinc/08/33/65/560083365.db2.gz KWVIBDAKHDJCNY-PTRUQLRHSA-N 0 1 343.511 3.578 10 30 biogenic,in-vitro EHEEMN C=C[C@H](CC(=O)N[C@H](c1n[nH]c(C)n1)c1ccccc1)c1ccccc1 ZINC000128162741 1027399522 /nfs/dbraw/zinc/39/95/22/1027399522.db2.gz HJTFAFITFVIUPM-UZLBHIALSA-N 0 1 346.434 3.679 10 30 EHEEMN C[C@H](CNC(=O)C[C@H]1CCCCNC1=O)[N@H+]1CCc2ccccc2C1 ZINC000328797348 1022503975 /nfs/dbraw/zinc/50/39/75/1022503975.db2.gz VSJVKFZOSSGRSN-NVXWUHKLSA-N 0 1 343.471 3.536 10 30 EHEEMN C[C@H](CNC(=O)C[C@H]1CCCCNC1=O)N1CCc2ccccc2C1 ZINC000328797348 1022503983 /nfs/dbraw/zinc/50/39/83/1022503983.db2.gz VSJVKFZOSSGRSN-NVXWUHKLSA-N 0 1 343.471 3.536 10 30 EHEEMN N#Cc1ccccc1NC(=O)CCN1CC=C(c2ccccc2F)CC1 ZINC000127794039 1026502410 /nfs/dbraw/zinc/50/24/10/1026502410.db2.gz LRKMCJWDWAIVFK-UHFFFAOYSA-N 0 1 349.409 3.815 10 30 EHEEMN Cc1nc([NH+]=C([O-])N[C@H]2CCc3nc(C(C)(C)C)cn3C2)sc1C ZINC000329187803 1029978924 /nfs/dbraw/zinc/97/89/24/1029978924.db2.gz BGDGLBVIEMVFSH-LBPRGKRZSA-N 0 1 347.488 3.595 10 30 EHEEMN Cc1cc(C)cc(NC(=O)[C@@H](C)N2CCC[C@H](n3cccn3)C2)c1 ZINC000328677868 1022464169 /nfs/dbraw/zinc/46/41/69/1022464169.db2.gz AUNMVWSKWJNLEQ-AEFFLSMTSA-N 0 1 326.444 3.814 10 30 EHEEMN O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@H]1CCCc2cn[nH]c21 ZINC000330101232 1024319084 /nfs/dbraw/zinc/31/90/84/1024319084.db2.gz FAPSJECMFGUXJZ-JSGCOSHPSA-N 0 1 342.424 3.896 10 30 EHEEMN CC[C@@H]1CCCCN1C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329232775 1025683615 /nfs/dbraw/zinc/68/36/15/1025683615.db2.gz LNILLSZRISZSMW-LSDHHAIUSA-N 0 1 332.492 3.674 10 30 EHEEMN C=CCCCC(=O)NC[C@@H]1CCN(C)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000245707318 1029082125 /nfs/dbraw/zinc/08/21/25/1029082125.db2.gz OMARUTDPTIXVDH-KBXCAEBGSA-N 0 1 338.854 3.944 10 30 EHEEMN Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)Nc1nc(C)c(C)o1 ZINC000328646160 564137129 /nfs/dbraw/zinc/13/71/29/564137129.db2.gz ZZHRKCCWXXCGNL-GFCCVEGCSA-N 0 1 334.445 3.654 10 30 EHEEMN N#Cc1c(NC(=O)CCN[C@@H]2CCC[C@@H]2C#N)sc2c1CCCC2 ZINC000329617944 1031446398 /nfs/dbraw/zinc/44/63/98/1031446398.db2.gz SUQZKSGAXLDOMU-IUODEOHRSA-N 0 1 342.468 3.759 10 30 EHEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N(C)[C@@H]1CCc3ccccc31)CCC2 ZINC000328651932 1022454440 /nfs/dbraw/zinc/45/44/40/1022454440.db2.gz KDBUEINGEHAQGF-FUHWJXTLSA-N 0 1 338.455 3.602 10 30 EHEEMN C[C@H](CNC(=O)C[C@H]1CCCCC(=O)N1)N1CCc2ccccc2C1 ZINC000328675622 1022460232 /nfs/dbraw/zinc/46/02/32/1022460232.db2.gz QYEYPLNWPPTTBS-CRAIPNDOSA-N 0 1 343.471 3.679 10 30 EHEEMN C[C@H](N[C@H]1CCCN(c2ccccc2F)C1=O)c1ccc(C#N)s1 ZINC000183360573 1027645822 /nfs/dbraw/zinc/64/58/22/1027645822.db2.gz MHWHLKMFAXQKLJ-WFASDCNBSA-N 0 1 343.427 3.605 10 30 EHEEMN CCCCCCCCCC(=O)N1CCC(N2CCO[C@H](C)C2)CC1 ZINC000124309049 1038168930 /nfs/dbraw/zinc/16/89/30/1038168930.db2.gz KUIQJIWCNOGZQY-GOSISDBHSA-N 0 1 338.536 3.839 10 30 EHEEMN C[C@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)C1=CC[N@@H+](C)CC1 ZINC000329325052 1025754132 /nfs/dbraw/zinc/75/41/32/1025754132.db2.gz VXLOWJLNFLBOEU-BLLLJJGKSA-N 0 1 345.468 3.746 10 30 EHEEMN C#CCOc1ccc([C@H](C)N[C@H](c2n[nH]c(C)n2)c2ccccc2)cc1 ZINC000162522752 1042732642 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Cc1cnn(CC2CCN([C@H](C)C(=O)NCC3CCCCC3)CC2)c1 ZINC000329131527 1025619905 /nfs/dbraw/zinc/61/99/05/1025619905.db2.gz AGOOXHIISLHUJD-QGZVFWFLSA-N 0 1 346.519 3.829 10 30 EHEEMN COc1ccccc1C(=O)ONC(=N)Cc1cccc2ccccc21 ZINC000018325125 524361123 /nfs/dbraw/zinc/36/11/23/524361123.db2.gz JQINXLFRYGCJDZ-UHFFFAOYSA-N 0 1 334.375 3.520 10 30 EHEEMN CCN(C)[C@H](C(=O)N[C@@H]1CCC(=O)NC12CCC2)c1ccccc1 ZINC000328743138 1022478870 /nfs/dbraw/zinc/47/88/70/1022478870.db2.gz NFBNUOSUGZGDBD-WBVHZDCISA-N 0 1 329.444 3.678 10 30 EHEEMN CC[C@@H]1CCN1[C@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000330285912 1024385359 /nfs/dbraw/zinc/38/53/59/1024385359.db2.gz ZKNAGXRKUCBGPI-KZUMUSTHSA-N 0 1 333.476 3.699 10 30 EHEEMN C#CCOc1ccc([C@H](C)N[C@@H](c2n[nH]c(C)n2)c2ccccc2)cc1 ZINC000162522633 1042732879 /nfs/dbraw/zinc/73/28/79/1042732879.db2.gz WUSXQTICIMOACF-MGPUTAFESA-N 0 1 346.434 3.565 10 30 EHEEMN Cc1cn2c(n1)[C@H](CNC([O-])=[NH+][C@H](C)Cc1ccc(C)s1)CCC2 ZINC000328649481 1022453152 /nfs/dbraw/zinc/45/31/52/1022453152.db2.gz IQZVZMARWBJNGX-DOMZBBRYSA-N 0 1 346.500 3.574 10 30 EHEEMN N#C[C@@H]1CN(C([O-])=[NH+][C@@H]2CCc3ccccc3C2)C[C@H]1c1ccccc1 ZINC000330201727 1024354005 /nfs/dbraw/zinc/35/40/05/1024354005.db2.gz YGGAZJFAPVGQEZ-NJYVYQBISA-N 0 1 345.446 3.697 10 30 EHEEMN CC(C)[C@@H]1CCCN1C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329294433 1025728654 /nfs/dbraw/zinc/72/86/54/1025728654.db2.gz RZEQGTJROMSRCP-GJZGRUSLSA-N 0 1 332.492 3.530 10 30 EHEEMN CC1(C)C[C@@H](NCc2ncc(-c3ccc(C#N)cc3)o2)C(C)(C)O1 ZINC000376972277 1017223573 /nfs/dbraw/zinc/22/35/73/1017223573.db2.gz PPZMISYDMXREPO-MRXNPFEDSA-N 0 1 325.412 3.649 10 30 EHEEMN CCN(C)[C@H](C(=O)N[C@H]1CCC(=O)NC12CCC2)c1ccccc1 ZINC000328743137 1022479047 /nfs/dbraw/zinc/47/90/47/1022479047.db2.gz NFBNUOSUGZGDBD-RDJZCZTQSA-N 0 1 329.444 3.678 10 30 EHEEMN CCCCCCCCCC(=O)N1CCC(N2CCO[C@@H](C)C2)CC1 ZINC000124309274 1038168379 /nfs/dbraw/zinc/16/83/79/1038168379.db2.gz KUIQJIWCNOGZQY-SFHVURJKSA-N 0 1 338.536 3.839 10 30 EHEEMN C[C@H](C(=O)NC1CC1)N1CCC([C@@H]2c3ccccc3NC2=O)CC1 ZINC000328689389 1022467931 /nfs/dbraw/zinc/46/79/31/1022467931.db2.gz IAONARRCMCSSJZ-SJKOYZFVSA-N 0 1 327.428 3.591 10 30 EHEEMN Cc1cnn(CC2CCN([C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)c1 ZINC000329200921 1025662730 /nfs/dbraw/zinc/66/27/30/1025662730.db2.gz XNLDIOYNFSVBMQ-YQVWRLOYSA-N 0 1 346.519 3.827 10 30 EHEEMN CCN(C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1)C1CCCC1 ZINC000329282490 1025719996 /nfs/dbraw/zinc/71/99/96/1025719996.db2.gz NPCCJJXJUPPCBU-CQSZACIVSA-N 0 1 332.492 3.674 10 30 EHEEMN C[C@@H]1CCC[C@H](N(C)C([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329308874 1025738232 /nfs/dbraw/zinc/73/82/32/1025738232.db2.gz YZRFMBUUOMYPBG-OAGGEKHMSA-N 0 1 346.519 3.920 10 30 EHEEMN C[C@@H](NCc1ccc(-n2ccnc2)c(F)c1)c1ccc(C#N)s1 ZINC000134813815 1015822642 /nfs/dbraw/zinc/82/26/42/1015822642.db2.gz ZHKFARRRUJGULT-GFCCVEGCSA-N 0 1 326.400 3.795 10 30 EHEEMN CCN(C([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1)C1CCCC1 ZINC000329282489 1025720591 /nfs/dbraw/zinc/72/05/91/1025720591.db2.gz NPCCJJXJUPPCBU-AWEZNQCLSA-N 0 1 332.492 3.674 10 30 EHEEMN N#Cc1c(NC(=O)CCN[C@H]2CCC[C@@H]2C#N)sc2c1CCCC2 ZINC000329617929 1031445626 /nfs/dbraw/zinc/44/56/26/1031445626.db2.gz SUQZKSGAXLDOMU-DOMZBBRYSA-N 0 1 342.468 3.759 10 30 EHEEMN COc1cc(C#N)ccc1CN1CCC(c2nc(C)cs2)CC1 ZINC000120767713 1022115884 /nfs/dbraw/zinc/11/58/84/1022115884.db2.gz MFEHYCYGWIJJDY-UHFFFAOYSA-N 0 1 327.453 3.711 10 30 EHEEMN Cc1cnn([C@@H]2CCCN(C([O-])=[NH+][C@H]3CCc4cc(C)ccc43)C2)c1 ZINC000329492409 1025923048 /nfs/dbraw/zinc/92/30/48/1025923048.db2.gz WCOAQENEGJWNDL-MJGOQNOKSA-N 0 1 338.455 3.738 10 30 EHEEMN C[C@@H]1CCCC[C@@H]1N(C)C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329187100 1029976629 /nfs/dbraw/zinc/97/66/29/1029976629.db2.gz BBBGRNUGYXFQBP-OAGGEKHMSA-N 0 1 346.519 3.920 10 30 EHEEMN Cc1cnn([C@@H]2CCCN(C(=O)Nc3nc(C(C)(C)C)cs3)C2)c1 ZINC000329342265 1030461892 /nfs/dbraw/zinc/46/18/92/1030461892.db2.gz BVHXGOMLJZXDSP-CYBMUJFWSA-N 0 1 347.488 3.828 10 30 EHEEMN CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1O ZINC000014762500 519443936 /nfs/dbraw/zinc/44/39/36/519443936.db2.gz ISKWCIVFBIHFTG-XBXARRHUSA-N 0 1 340.375 3.914 10 30 biogenic EHEEMN Cc1cc(C)cc(NC(=O)[C@H](C)N2CCC[C@H](n3cccn3)C2)c1 ZINC000328677871 1022464356 /nfs/dbraw/zinc/46/43/56/1022464356.db2.gz AUNMVWSKWJNLEQ-WMZOPIPTSA-N 0 1 326.444 3.814 10 30 EHEEMN O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@@H]1CCCc2cn[nH]c21 ZINC000330101234 1024319119 /nfs/dbraw/zinc/31/91/19/1024319119.db2.gz FAPSJECMFGUXJZ-OCCSQVGLSA-N 0 1 342.424 3.896 10 30 EHEEMN CCc1nc2ccccc2n1C1CCN(C([O-])=[NH+][C@@H]2CC2(C)C)CC1 ZINC000329145360 1029878213 /nfs/dbraw/zinc/87/82/13/1029878213.db2.gz NQXMQLPYMNRVPY-QGZVFWFLSA-N 0 1 340.471 3.948 10 30 EHEEMN Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)Nc1nc(C)c(C)o1 ZINC000328646164 564137139 /nfs/dbraw/zinc/13/71/39/564137139.db2.gz ZZHRKCCWXXCGNL-LBPRGKRZSA-N 0 1 334.445 3.654 10 30 EHEEMN Cc1cc(C)cc(NC(=O)[C@@H](C)N2CCC[C@@H](n3cccn3)C2)c1 ZINC000328677870 1022464231 /nfs/dbraw/zinc/46/42/31/1022464231.db2.gz AUNMVWSKWJNLEQ-SJLPKXTDSA-N 0 1 326.444 3.814 10 30 EHEEMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1c(Cl)cccc1Cl ZINC000097433440 219024772 /nfs/dbraw/zinc/02/47/72/219024772.db2.gz OZAOXBQZRWWBHC-XRVIQIRUSA-N 0 1 341.145 3.775 10 30 EHEEMN C#CCCOc1ccc(CN2CCC(Nc3nccs3)CC2)cc1 ZINC000189960158 1036166832 /nfs/dbraw/zinc/16/68/32/1036166832.db2.gz KMJCKYUZVVFXRA-UHFFFAOYSA-N 0 1 341.480 3.622 10 30 EHEEMN C=CCC[C@H](O)CN(Cc1ccco1)Cc1ccc(OC)c(OC)c1 ZINC000036095744 564096017 /nfs/dbraw/zinc/09/60/17/564096017.db2.gz IGVXQDFUFCCSAD-KRWDZBQOSA-N 0 1 345.439 3.626 10 30 EHEEMN C=CCCCC(=O)NC[C@H]1CCN(C)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000245707321 1029081728 /nfs/dbraw/zinc/08/17/28/1029081728.db2.gz OMARUTDPTIXVDH-RDTXWAMCSA-N 0 1 338.854 3.944 10 30 EHEEMN O=C(N[C@@H]1CCCc2cc(F)ccc21)N[C@H]1CCCc2cn[nH]c21 ZINC000329088173 1025595054 /nfs/dbraw/zinc/59/50/54/1025595054.db2.gz VLKASTCDXORKTK-CVEARBPZSA-N 0 1 328.391 3.507 10 30 EHEEMN CC1(C)CN(C([O-])=[NH+]C[C@@H]2CCc3nccn3C2)[C@@H]1c1cccs1 ZINC000329339809 1025763396 /nfs/dbraw/zinc/76/33/96/1025763396.db2.gz REQJFFCASARUKA-XJKSGUPXSA-N 0 1 344.484 3.504 10 30 EHEEMN O=C(CN1CC[C@]2(O)CCCC[C@H]2C1)NC12CC3CC(CC(C3)C1)C2 ZINC000330132342 1018001633 /nfs/dbraw/zinc/00/16/33/1018001633.db2.gz LJKVVPMGGGMWJC-PXGGHBFRSA-N 0 1 346.515 3.539 10 30 EHEEMN Cc1cn2c(n1)[C@H](C[NH+]=C([O-])N(C)[C@H]1CCc3ccccc31)CCC2 ZINC000328651934 1022454304 /nfs/dbraw/zinc/45/43/04/1022454304.db2.gz KDBUEINGEHAQGF-WMZOPIPTSA-N 0 1 338.455 3.602 10 30 EHEEMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N1CCCC(C)(C)C1)C2 ZINC000329292331 1025729089 /nfs/dbraw/zinc/72/90/89/1025729089.db2.gz RDYNQXSABWQKEH-AWEZNQCLSA-N 0 1 332.492 3.531 10 30 EHEEMN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000005126006 210395442 /nfs/dbraw/zinc/39/54/42/210395442.db2.gz LPXZNXLORXWJTB-UHFFFAOYSA-N 0 1 332.359 3.598 10 30 EHEEMN Cc1cnn([C@H]2CCCN(C([O-])=[NH+][C@H]3CCc4cc(C)ccc43)C2)c1 ZINC000329492408 1025923808 /nfs/dbraw/zinc/92/38/08/1025923808.db2.gz WCOAQENEGJWNDL-HKUYNNGSSA-N 0 1 338.455 3.738 10 30 EHEEMN N#Cc1ccccc1Cn1cccc1CN[C@@H]1COc2ccccc21 ZINC000187870717 1028260666 /nfs/dbraw/zinc/26/06/66/1028260666.db2.gz DFLXOILDKLJHNL-HXUWFJFHSA-N 0 1 329.403 3.631 10 30 EHEEMN C[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)CC1 ZINC000329298326 1030321054 /nfs/dbraw/zinc/32/10/54/1030321054.db2.gz UGNAZWSXAHFJHG-HUUCEWRRSA-N 0 1 332.492 3.531 10 30 EHEEMN CC(=Cc1ccc(-c2ccncc2)cc1F)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000588611147 1040825756 /nfs/dbraw/zinc/82/57/56/1040825756.db2.gz WHOVJNHFTVJZKR-FMIVXFBMSA-N 0 1 346.365 3.712 10 30 EHEEMN N#CC(CCCN1CCN(N=O)CC1)(c1ccccc1)c1ccccc1 ZINC000035323155 213021598 /nfs/dbraw/zinc/02/15/98/213021598.db2.gz GNKYDOHBCLXWEL-UHFFFAOYSA-N 0 1 348.450 3.575 10 30 EHEEMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000097436674 219024742 /nfs/dbraw/zinc/02/47/42/219024742.db2.gz YOKJLHZTKNTMEV-XRVIQIRUSA-N 0 1 341.145 3.775 10 30 EHEEMN CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@@H]1O ZINC000085888329 564034105 /nfs/dbraw/zinc/03/41/05/564034105.db2.gz UVNWQSVZIUIVBI-AZZUOYNISA-N 0 1 332.440 3.546 10 30 biogenic EHEEMN CC(C)[C@@H]1CCCN1C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329294432 1025728027 /nfs/dbraw/zinc/72/80/27/1025728027.db2.gz RZEQGTJROMSRCP-CABCVRRESA-N 0 1 332.492 3.530 10 30 EHEEMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005070725 210382640 /nfs/dbraw/zinc/38/26/40/210382640.db2.gz RHWSAAQYXBOQDH-DJKKODMXSA-N 0 1 329.747 3.961 10 30 EHEEMN CC1CCC(N(C)C([O-])=[NH+][C@H]2CCc3nc(C(C)(C)C)cn3C2)CC1 ZINC000329287908 1025722969 /nfs/dbraw/zinc/72/29/69/1025722969.db2.gz PUXKEKTVZRKMAD-PCKAHOCUSA-N 0 1 346.519 3.920 10 30 EHEEMN O=C(NC1CC(c2cccc(Cl)c2)C1)N[C@H]1CCCc2cn[nH]c21 ZINC000330154089 1018445033 /nfs/dbraw/zinc/44/50/33/1018445033.db2.gz NFDCABGBYFYNCF-BCLQGDPASA-N 0 1 344.846 3.890 10 30 EHEEMN Cc1nc2ccccc2n1C[C@@H]1CCCN1C([O-])=[NH+][C@@H]1CC1(C)C ZINC000328751590 1020047137 /nfs/dbraw/zinc/04/71/37/1020047137.db2.gz CMGNUMKEGMKIBJ-WMLDXEAASA-N 0 1 326.444 3.522 10 30 EHEEMN Cc1cnn([C@H]2CCCN(C(=O)Nc3nc(C(C)(C)C)cs3)C2)c1 ZINC000329342269 1030461803 /nfs/dbraw/zinc/46/18/03/1030461803.db2.gz BVHXGOMLJZXDSP-ZDUSSCGKSA-N 0 1 347.488 3.828 10 30 EHEEMN C=CCN(Cc1ccc(C)s1)Cc1cc(C)n(-n2cnnc2)c1C ZINC000055342913 518777892 /nfs/dbraw/zinc/77/78/92/518777892.db2.gz FREFRNPINOAXCK-UHFFFAOYSA-N 0 1 341.484 3.566 10 30 EHEEMN C[C@@H]1CCCC[C@@H]1NC([O-])=[NH+][C@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329300270 1030340733 /nfs/dbraw/zinc/34/07/33/1030340733.db2.gz VICQUOFGNPSBEH-ILXRZTDVSA-N 0 1 332.492 3.578 10 30 EHEEMN C[C@H](N[C@@H](C)c1cccc(Cl)c1)C(=O)Nc1ccccc1C#N ZINC000078734854 217112207 /nfs/dbraw/zinc/11/22/07/217112207.db2.gz IWXXKSGMKKGYFC-STQMWFEESA-N 0 1 327.815 3.889 10 30 EHEEMN C[C@H](C(=O)NCCC1=CCCCC1)N1CCC[C@@H](n2cccn2)C1 ZINC000328694417 1022469643 /nfs/dbraw/zinc/46/96/43/1022469643.db2.gz JZHSOGORAYHBNI-SJLPKXTDSA-N 0 1 330.476 3.756 10 30 EHEEMN CN(CC1CCCCC1)C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329187108 1025652185 /nfs/dbraw/zinc/65/21/85/1025652185.db2.gz BBODKOCROPGKDW-MRXNPFEDSA-N 0 1 346.519 3.922 10 30 EHEEMN [O-]C(=[NH+]C1CCC2(CCCCC2)CC1)N1CCC[C@H]1Cn1ccnn1 ZINC000329321267 1025754775 /nfs/dbraw/zinc/75/47/75/1025754775.db2.gz FDQUOJAQHSFILN-KRWDZBQOSA-N 0 1 345.491 3.550 10 30 EHEEMN C=C[C@@H](CC(=O)N[C@H](c1n[nH]c(C)n1)c1ccccc1)c1ccccc1 ZINC000128163185 1027400604 /nfs/dbraw/zinc/40/06/04/1027400604.db2.gz HJTFAFITFVIUPM-JXFKEZNVSA-N 0 1 346.434 3.679 10 30 EHEEMN Cc1cc(C)cc(NC(=O)[C@H](C)N2CCC[C@@H](n3cccn3)C2)c1 ZINC000328677869 1022464588 /nfs/dbraw/zinc/46/45/88/1022464588.db2.gz AUNMVWSKWJNLEQ-FUHWJXTLSA-N 0 1 326.444 3.814 10 30 EHEEMN C[C@@H]1[C@H](c2ccc(Br)cc2)OCCN1CCCCC#N ZINC000152477597 1026192532 /nfs/dbraw/zinc/19/25/32/1026192532.db2.gz QDRUQUCEIIWDSW-CZUORRHYSA-N 0 1 337.261 3.905 10 30 EHEEMN Cc1ccc(C=NNc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 ZINC000097400355 219022199 /nfs/dbraw/zinc/02/21/99/219022199.db2.gz PLBMLMMOSWGXNX-JAIQZWGSSA-N 0 1 338.798 3.640 10 30 EHEEMN Cc1cnn(CC2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c1 ZINC000329106534 1025604423 /nfs/dbraw/zinc/60/44/23/1025604423.db2.gz DJJLFVSNOCPVNV-YQVWRLOYSA-N 0 1 346.519 3.685 10 30 EHEEMN CC1CCC(N(C)C([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)CC1 ZINC000329287902 1025721466 /nfs/dbraw/zinc/72/14/66/1025721466.db2.gz PUXKEKTVZRKMAD-HWOWSKLDSA-N 0 1 346.519 3.920 10 30 EHEEMN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])N1CCCC(C)(C)C1)C2 ZINC000329292332 1025729235 /nfs/dbraw/zinc/72/92/35/1025729235.db2.gz RDYNQXSABWQKEH-CQSZACIVSA-N 0 1 332.492 3.531 10 30 EHEEMN C[C@H](N[C@@H]1CCCN(c2ccccc2F)C1=O)c1ccc(C#N)s1 ZINC000183360531 1027644299 /nfs/dbraw/zinc/64/42/99/1027644299.db2.gz MHWHLKMFAXQKLJ-SWLSCSKDSA-N 0 1 343.427 3.605 10 30 EHEEMN C=CCOc1ccc(CNCc2ccccc2OC)cc1OCC ZINC000013720502 258016986 /nfs/dbraw/zinc/01/69/86/258016986.db2.gz CILYNDSFLJSUKU-UHFFFAOYSA-N 0 1 327.424 3.949 10 30 EHEEMN CC[C@@H]1CCN1[C@@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000330285913 1024385025 /nfs/dbraw/zinc/38/50/25/1024385025.db2.gz ZKNAGXRKUCBGPI-SXUGBLPRSA-N 0 1 333.476 3.699 10 30 EHEEMN Cc1cnn(CC2CCN([C@H](C)C(=O)NC3CCC(C)CC3)CC2)c1 ZINC000329202652 1025662960 /nfs/dbraw/zinc/66/29/60/1025662960.db2.gz YCSNIDMAFWCORQ-URSIVYNOSA-N 0 1 346.519 3.827 10 30 EHEEMN Cc1cc(F)cc2c1ncc(C#N)c2N1CCC(c2ccn[nH]2)CC1 ZINC000301397143 1041814152 /nfs/dbraw/zinc/81/41/52/1041814152.db2.gz GVRMPCTZHNOOCR-UHFFFAOYSA-N 0 1 335.386 3.661 10 30 EHEEMN Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(=O)[nH]2)cc1 ZINC000003468238 210048668 /nfs/dbraw/zinc/04/86/68/210048668.db2.gz ADNZJCFQTPCXTK-UHFFFAOYSA-N 0 1 330.343 3.618 10 30 EHEEMN CC(C)(C)c1cn2c(n1)CC[C@@H]([NH+]=C([O-])N1CCC(C)(C)CC1)C2 ZINC000329294426 1025729295 /nfs/dbraw/zinc/72/92/95/1025729295.db2.gz RYXJRLOIAYJXAB-CQSZACIVSA-N 0 1 332.492 3.531 10 30 EHEEMN CC[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)C1 ZINC000329312232 1025745241 /nfs/dbraw/zinc/74/52/41/1025745241.db2.gz ZZGJDUXEXBSZBE-HUUCEWRRSA-N 0 1 332.492 3.531 10 30 EHEEMN C[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)C1=CC[N@@H+](C)CC1 ZINC000329325053 1025754513 /nfs/dbraw/zinc/75/45/13/1025754513.db2.gz VXLOWJLNFLBOEU-LRDDRELGSA-N 0 1 345.468 3.746 10 30 EHEEMN CC1(C)CN(C([O-])=[NH+]C[C@@H]2CCc3nccn3C2)[C@H]1c1cccs1 ZINC000329339808 1025762645 /nfs/dbraw/zinc/76/26/45/1025762645.db2.gz REQJFFCASARUKA-BBRMVZONSA-N 0 1 344.484 3.504 10 30 EHEEMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1Cl ZINC000097433591 219024907 /nfs/dbraw/zinc/02/49/07/219024907.db2.gz ZJXIJIFMEGYKKP-XRVIQIRUSA-N 0 1 341.145 3.775 10 30 EHEEMN CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O ZINC000014762498 563982940 /nfs/dbraw/zinc/98/29/40/563982940.db2.gz NXBYIJSAISXPKJ-WEVVVXLNSA-N 0 1 340.375 3.914 10 30 endogenous,in-man EHEEMN C[C@H](CC1CC1)NC(=O)N1CCC[C@@H]1c1n[nH]c(-c2ccccc2)n1 ZINC000329311283 1025743937 /nfs/dbraw/zinc/74/39/37/1025743937.db2.gz GEFYGRXMCXIPDL-CZUORRHYSA-N 0 1 339.443 3.711 10 30 EHEEMN C[C@H](CC1CC1)NC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000329311283 1025743951 /nfs/dbraw/zinc/74/39/51/1025743951.db2.gz GEFYGRXMCXIPDL-CZUORRHYSA-N 0 1 339.443 3.711 10 30 EHEEMN C/C(=N\O)c1ccccc1NC(=O)c1ccc(Br)s1 ZINC000019481745 212032695 /nfs/dbraw/zinc/03/26/95/212032695.db2.gz DBBPJMJBNQOUPX-LZYBPNLTSA-N 0 1 339.214 3.961 10 30 EHEEMN CC(C)n1ncc2c1C[C@H]([NH+]=C([O-])N1CC[C@@H](C)C[C@H](C)C1)CC2 ZINC000330056411 1024302517 /nfs/dbraw/zinc/30/25/17/1024302517.db2.gz VVALLPWTHUKELR-HLLBOEOZSA-N 0 1 332.492 3.603 10 30 EHEEMN CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccccc1C(C)(C)C#N ZINC000284624011 564149119 /nfs/dbraw/zinc/14/91/19/564149119.db2.gz BDLWTQJLPQTZHV-YZGWKJHDSA-N 0 1 342.483 3.504 10 30 EHEEMN COc1ccc(C#N)cc1CN1CCC(c2nc(C)cs2)CC1 ZINC000157969435 1021892849 /nfs/dbraw/zinc/89/28/49/1021892849.db2.gz XABVJMDDKPAGIQ-UHFFFAOYSA-N 0 1 327.453 3.711 10 30 EHEEMN CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000100259460 563982477 /nfs/dbraw/zinc/98/24/77/563982477.db2.gz TWKFFRBNVTZGKV-RIBQPWQFSA-N 0 1 345.757 3.531 10 30 EHEEMN CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccccc1C(C)(C)C#N ZINC000284624007 564149048 /nfs/dbraw/zinc/14/90/48/564149048.db2.gz BDLWTQJLPQTZHV-YSIASYRMSA-N 0 1 342.483 3.504 10 30 EHEEMN C[C@H]([NH+]=C([O-])N[C@@H]1CCc2c1cccc2F)[C@H]1COc2ccccc21 ZINC000328843777 1022513778 /nfs/dbraw/zinc/51/37/78/1022513778.db2.gz PPZPMERMXSCLIS-BJOOFOGMSA-N 0 1 340.398 3.881 10 30 EHEEMN C[C@H](NC(=O)N[C@@H]1CCc2c1cccc2F)[C@H]1COc2ccccc21 ZINC000328843777 1022513781 /nfs/dbraw/zinc/51/37/81/1022513781.db2.gz PPZPMERMXSCLIS-BJOOFOGMSA-N 0 1 340.398 3.881 10 30 EHEEMN Cc1cnn(CC2CCN([C@@H](C)C(=O)NC3CCCCC3)CC2)c1 ZINC000329156984 1025632162 /nfs/dbraw/zinc/63/21/62/1025632162.db2.gz WBEWUQSJQMQNHA-INIZCTEOSA-N 0 1 332.492 3.581 10 30 EHEEMN CC[C@@H]1CCCCN1C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329232773 1025683879 /nfs/dbraw/zinc/68/38/79/1025683879.db2.gz LNILLSZRISZSMW-HUUCEWRRSA-N 0 1 332.492 3.674 10 30 EHEEMN C[C@@H]1CCCC[C@@H]1NC([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1 ZINC000329300271 1030339959 /nfs/dbraw/zinc/33/99/59/1030339959.db2.gz VICQUOFGNPSBEH-KFWWJZLASA-N 0 1 332.492 3.578 10 30 EHEEMN C[C@H](NCc1ccc(-n2ccnc2)c(F)c1)c1ccc(C#N)s1 ZINC000134813796 1015822516 /nfs/dbraw/zinc/82/25/16/1015822516.db2.gz ZHKFARRRUJGULT-LBPRGKRZSA-N 0 1 326.400 3.795 10 30 EHEEMN Cc1cnn(CC2CCN([C@@H](C)C(=O)NCC3CCCCC3)CC2)c1 ZINC000329131525 1025620499 /nfs/dbraw/zinc/62/04/99/1025620499.db2.gz AGOOXHIISLHUJD-KRWDZBQOSA-N 0 1 346.519 3.829 10 30 EHEEMN Cc1cnn(CC2CCN(CC(=O)NC3CCCCCC3)CC2)c1 ZINC000329158668 1025633147 /nfs/dbraw/zinc/63/31/47/1025633147.db2.gz XAUDKLDDQBLKLX-UHFFFAOYSA-N 0 1 332.492 3.583 10 30 EHEEMN O=C1Cc2cc(-c3cccc(-c4ccccc4)c3)ccc2C(=O)N1O ZINC000073198113 216362383 /nfs/dbraw/zinc/36/23/83/216362383.db2.gz JHAVIQIVACPQBM-UHFFFAOYSA-N 0 1 329.355 3.935 10 30 EHEEMN CC(C)(C#N)c1ccc(NC(=O)N2CCN(C3CCCC3)CC2)cc1 ZINC000193050839 1026723310 /nfs/dbraw/zinc/72/33/10/1026723310.db2.gz RJWNETCIFHORBM-UHFFFAOYSA-N 0 1 340.471 3.580 10 30 EHEEMN C#CCOc1ccc([C@@H](C)N[C@H](c2n[nH]c(C)n2)c2ccccc2)cc1 ZINC000162522984 1023115502 /nfs/dbraw/zinc/11/55/02/1023115502.db2.gz WUSXQTICIMOACF-QRWLVFNGSA-N 0 1 346.434 3.565 10 30 EHEEMN CN(C([O-])=[NH+][C@@H]1CCc2nc(C(C)(C)C)cn2C1)C1CCCCC1 ZINC000329286738 1025722676 /nfs/dbraw/zinc/72/26/76/1025722676.db2.gz PLDCVRCUEVRVMA-CQSZACIVSA-N 0 1 332.492 3.674 10 30 EHEEMN C[C@H](CC1CC1)NC(=O)N1CCC[C@H]1c1n[nH]c(-c2ccccc2)n1 ZINC000329311280 1025745653 /nfs/dbraw/zinc/74/56/53/1025745653.db2.gz GEFYGRXMCXIPDL-CJNGLKHVSA-N 0 1 339.443 3.711 10 30 EHEEMN C[C@H](CC1CC1)NC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000329311280 1025745665 /nfs/dbraw/zinc/74/56/65/1025745665.db2.gz GEFYGRXMCXIPDL-CJNGLKHVSA-N 0 1 339.443 3.711 10 30 EHEEMN CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccccc1C(C)(C)C#N ZINC000284624000 564149052 /nfs/dbraw/zinc/14/90/52/564149052.db2.gz BDLWTQJLPQTZHV-DFQSSKMNSA-N 0 1 342.483 3.504 10 30 EHEEMN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1ccc(OC)c(OC)c1 ZINC000036095743 564095959 /nfs/dbraw/zinc/09/59/59/564095959.db2.gz IGVXQDFUFCCSAD-QGZVFWFLSA-N 0 1 345.439 3.626 10 30 EHEEMN CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1O ZINC000238745553 564104308 /nfs/dbraw/zinc/10/43/08/564104308.db2.gz UVNWQSVZIUIVBI-ZBTYEMKPSA-N 0 1 332.440 3.546 10 30 biogenic EHEEMN C[C@H](C(=O)NC1CC1)N1CCC([C@H]2c3ccccc3NC2=O)CC1 ZINC000328689388 1022467757 /nfs/dbraw/zinc/46/77/57/1022467757.db2.gz IAONARRCMCSSJZ-PXAZEXFGSA-N 0 1 327.428 3.591 10 30 EHEEMN Cc1cnn(CC2CCN([C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)CC2)c1 ZINC000329200926 1025664092 /nfs/dbraw/zinc/66/40/92/1025664092.db2.gz XNLDIOYNFSVBMQ-ZHALLVOQSA-N 0 1 346.519 3.827 10 30 EHEEMN CC(C)(C)c1cn2c(n1)CC[C@@H](NC([O-])=[NH+]C1(C)CCCCC1)C2 ZINC000329339345 1030470223 /nfs/dbraw/zinc/47/02/23/1030470223.db2.gz QYRUHWSGOLRWRP-CQSZACIVSA-N 0 1 332.492 3.722 10 30 EHEEMN N#CC1(C[N@@H+]2CCC[C@H](c3nnc(C4CCCCC4)[nH]3)C2)CCC1 ZINC000333716431 1138324719 /nfs/dbraw/zinc/32/47/19/1138324719.db2.gz QPHVBTBHAOCQBG-INIZCTEOSA-N 0 1 327.476 3.726 10 30 EHEEMN CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000100259454 563982444 /nfs/dbraw/zinc/98/24/44/563982444.db2.gz TWKFFRBNVTZGKV-VZHUHSAUSA-N 0 1 345.757 3.531 10 30 EHEEMN CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccccc1C(C)(C)C#N ZINC000284624004 564149042 /nfs/dbraw/zinc/14/90/42/564149042.db2.gz BDLWTQJLPQTZHV-MISYRCLQSA-N 0 1 342.483 3.504 10 30 EHEEMN