smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C(=O)N2CCCSC[C@H]2CN2CCCC2)cc1 ZINC000085473207 283124029 /nfs/dbraw/zinc/12/40/29/283124029.db2.gz NWXRVFCSNGCMGT-QGZVFWFLSA-N 0 3 329.469 2.602 40 30 EFEBHN COc1ccc2nc3n(c2c1)[C@@H](CNCc1ccc(C#N)cc1)COC3 ZINC000096112623 274143772 /nfs/dbraw/zinc/14/37/72/274143772.db2.gz DVTYKYWNDVMKQO-INIZCTEOSA-N 0 3 348.406 2.778 40 30 biogenic,in-vitro EFEBHN N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(Cc4cccs4)C3)C2)n1 ZINC000096047654 473268659 /nfs/dbraw/zinc/26/86/59/473268659.db2.gz GZTTUWWIPOZCAS-QAPCUYQASA-N 0 3 340.452 2.860 40 30 EFEBHN N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCCN(Cc2ccncc2)C3)n1 ZINC000096048323 473271472 /nfs/dbraw/zinc/27/14/72/473271472.db2.gz ZNLYYYAVMFWZJG-ICSRJNTNSA-N 0 3 349.438 2.584 40 30 EFEBHN N#Cc1ccc(OC[C@@H]2Cn3cncc3CN(C3CCCC3)C2)nc1 ZINC000096209360 473344958 /nfs/dbraw/zinc/34/49/58/473344958.db2.gz LEIQTJAFURXSNG-INIZCTEOSA-N 0 3 337.427 2.603 40 30 EFEBHN CCCC#C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCCC1 ZINC000001640764 471394483 /nfs/dbraw/zinc/39/44/83/471394483.db2.gz CZSCWCOOWBSDAG-ICSRJNTNSA-N 0 3 333.472 2.739 40 30 EFEBHN CN(C)c1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000009262177 471713693 /nfs/dbraw/zinc/71/36/93/471713693.db2.gz SDLAUQGTNACGLK-RHSMWYFYSA-N 0 3 331.379 2.784 40 30 EFEBHN CCC(=O)OCOc1ccc(/C=C2/CC[C@H](CN(C)C)C2=O)cc1 ZINC000016957533 471952085 /nfs/dbraw/zinc/95/20/85/471952085.db2.gz SMDDTKYJMPEYDY-UVQBRAAOSA-N 0 3 331.412 2.900 40 30 EFEBHN CN(C)CCN(Cc1cccnc1)C(=O)/C=C/c1cccc(C#N)c1 ZINC000079050178 472811071 /nfs/dbraw/zinc/81/10/71/472811071.db2.gz PIXKJUVCCSXBOL-CMDGGOBGSA-N 0 3 334.423 2.557 40 30 EFEBHN C[C@H]1CCC[C@](C#N)(NC(=O)c2cnn(CCN3CCCCC3)c2)C1 ZINC000073767048 472871036 /nfs/dbraw/zinc/87/10/36/472871036.db2.gz QFWXUUGWCMYZQL-LPHOPBHVSA-N 0 3 343.475 2.571 40 30 EFEBHN C=C(C)CN1CCC(NC(=O)N2CCS[C@H](C(C)C)C2)CC1 ZINC000096439936 473419247 /nfs/dbraw/zinc/41/92/47/473419247.db2.gz KPUNBQRYJHHESZ-INIZCTEOSA-N 0 3 325.522 2.810 40 30 EFEBHN C#CCN1CCC(C(=O)N[C@H](C)CSc2ccc(C)cc2)CC1 ZINC000187603445 473891795 /nfs/dbraw/zinc/89/17/95/473891795.db2.gz OCJUFORIKAESMM-MRXNPFEDSA-N 0 3 330.497 2.937 40 30 EFEBHN CCN1CCN(C[C@@H](C)CNc2c(C#N)cnc3ccccc32)CC1 ZINC000189442301 474398034 /nfs/dbraw/zinc/39/80/34/474398034.db2.gz VQMLCSVQLMNHQX-INIZCTEOSA-N 0 3 337.471 2.792 40 30 EFEBHN C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCC2(CCOCC2)[C@@H]1C ZINC000375242872 476735414 /nfs/dbraw/zinc/73/54/14/476735414.db2.gz RJSHBEOWVAFLGM-CVEARBPZSA-N 0 3 333.476 2.609 40 30 EFEBHN C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCC2(CCOCC2)[C@H]1C ZINC000375242874 476736089 /nfs/dbraw/zinc/73/60/89/476736089.db2.gz RJSHBEOWVAFLGM-HZPDHXFCSA-N 0 3 333.476 2.609 40 30 EFEBHN C[C@H](NC(=O)N1CCC[C@H]2CN(C)CC[C@H]21)c1ccc(C#N)cc1 ZINC000230192262 242248540 /nfs/dbraw/zinc/24/85/40/242248540.db2.gz VVHBBJCFOCYYGN-JCGIZDLHSA-N 0 3 326.444 2.745 40 30 EFEBHN Cc1nn2c(c1C#N)NC(=O)C2CC(=O)Nc1ccc(C(C)C)cc1 ZINC000096194533 218662738 /nfs/dbraw/zinc/66/27/38/218662738.db2.gz ZLCXWFYTGBGRBY-HNNXBMFYSA-N 0 3 337.383 2.709 40 30 EFEBHN C=CCOC[C@H]1CNC(=O)[C@@H]2CCN(Cc3ccsc3)CC[C@H]12 ZINC000096065555 473286509 /nfs/dbraw/zinc/28/65/09/473286509.db2.gz SRUZYQNVBDJDRO-BRWVUGGUSA-N 0 3 334.485 2.525 40 30 EFEBHN C[C@H](CN(C)C)C(=O)C(=Cc1ccccc1)C(=O)[C@@H](C)CN(C)C ZINC000001587251 471393729 /nfs/dbraw/zinc/39/37/29/471393729.db2.gz YUCPANIBZSZJSW-IYBDPMFKSA-N 0 3 330.472 2.604 40 30 EFEBHN CN1CCC(OC(=O)[C@@](O)(C#Cc2ccccc2)c2ccccc2)CC1 ZINC000001669057 471394684 /nfs/dbraw/zinc/39/46/84/471394684.db2.gz QPZCIHUWGXRMCU-JOCHJYFZSA-N 0 3 349.430 2.563 40 30 EFEBHN CCCC#C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCCC1 ZINC000001640765 471395562 /nfs/dbraw/zinc/39/55/62/471395562.db2.gz CZSCWCOOWBSDAG-UYAOXDASSA-N 0 3 333.472 2.739 40 30 EFEBHN C#CCN1CCC(C(=O)Nc2ccc3c(c2)O[C@](C)(CC)O3)CC1 ZINC000097104346 472448249 /nfs/dbraw/zinc/44/82/49/472448249.db2.gz XDJOFKGRHGZEDK-LJQANCHMSA-N 0 3 328.412 2.868 40 30 EFEBHN C#CCN1CCC(C(=O)NCCSc2ccc(C)c(C)c2)CC1 ZINC000058167130 472511883 /nfs/dbraw/zinc/51/18/83/472511883.db2.gz DVRMFIDGSPGGGJ-UHFFFAOYSA-N 0 3 330.497 2.857 40 30 EFEBHN COc1ccccc1[C@@H](C)CC(=O)C(C#N)C(=O)NC1CCCC1 ZINC000078411105 472712083 /nfs/dbraw/zinc/71/20/83/472712083.db2.gz OLQJXASKFNIIMB-BBRMVZONSA-N 0 3 328.412 2.956 40 30 EFEBHN Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c(C[NH+](C)C)c1 ZINC000073314483 472796826 /nfs/dbraw/zinc/79/68/26/472796826.db2.gz ITVGAXMOPQYZBV-UHFFFAOYSA-N 0 3 329.425 2.729 40 30 EFEBHN O=C(NCC#CCN1CCCC1)Nc1ccccc1C(F)(F)F ZINC000075164691 473144103 /nfs/dbraw/zinc/14/41/03/473144103.db2.gz HPGGSBLBEBCGLH-UHFFFAOYSA-N 0 3 325.334 2.926 40 30 EFEBHN N#CC(C(=O)NC1CC1)C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000110585882 473163950 /nfs/dbraw/zinc/16/39/50/473163950.db2.gz SOACJDFEQJYOHK-MCIONIFRSA-N 0 3 336.313 2.796 40 30 EFEBHN C=C(C)CN1CCC(NC(=O)N2CCC(OCC3CC3)CC2)CC1 ZINC000096439941 473419196 /nfs/dbraw/zinc/41/91/96/473419196.db2.gz JJFRVEKYYFBRGN-UHFFFAOYSA-N 0 3 335.492 2.628 40 30 EFEBHN Cc1nc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)Nc1ccccn1 ZINC000195281506 474047545 /nfs/dbraw/zinc/04/75/45/474047545.db2.gz WCTCKZALFISKBI-LLVKDONJSA-N 0 3 348.284 2.765 40 30 EFEBHN CN1CC[C@@H](COCC2CC2)CC12CN(Cc1ccccc1C#N)C2 ZINC000248135967 474266642 /nfs/dbraw/zinc/26/66/42/474266642.db2.gz OPJLLTWOMAWALC-GOSISDBHSA-N 0 3 339.483 2.881 40 30 EFEBHN CCN1CCN(C[C@H](C)CNc2nc3c(cc2C#N)CCCC3)CC1 ZINC000189443674 474399689 /nfs/dbraw/zinc/39/96/89/474399689.db2.gz RHAOWUBOHBHWIG-MRXNPFEDSA-N 0 3 341.503 2.518 40 30 EFEBHN C=CCO[C@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1 ZINC000306137245 474811401 /nfs/dbraw/zinc/81/14/01/474811401.db2.gz QQKHJCCOBIZHJV-PMACEKPBSA-N 0 3 336.439 2.680 40 30 EFEBHN C[C@H]1Oc2c(cccc2C(=O)C(C#N)c2nc3ccccc3[nH]2)NC1=O ZINC000390834636 476805600 /nfs/dbraw/zinc/80/56/00/476805600.db2.gz JVCRYSNRRIQKKK-PWSUYJOCSA-N 0 3 346.346 2.772 40 30 EFEBHN C=CCN1CCOCC2(CCN(C(=O)c3ccccc3C)CC2)C1 ZINC000585102429 479284837 /nfs/dbraw/zinc/28/48/37/479284837.db2.gz GPMSGILABKKAAY-UHFFFAOYSA-N 0 3 328.456 2.736 40 30 EFEBHN C=CCC(O)(CC=C)[C@@H]1CCCN1Cc1ccnc(N2CCCC2)n1 ZINC000012240914 211328564 /nfs/dbraw/zinc/32/85/64/211328564.db2.gz WBJQAQQKUDHOLV-SFHVURJKSA-N 0 3 342.487 2.925 40 30 EFEBHN Cc1noc(C)c1CCC(=O)C(C#N)C(=O)NCc1ccc(C)cc1 ZINC000102752370 472591668 /nfs/dbraw/zinc/59/16/68/472591668.db2.gz PTEMGZLGXHNDGM-KRWDZBQOSA-N 0 3 339.395 2.558 40 30 EFEBHN N#Cc1cccc(CN2CCC3(CC(N4CCOCC4)C3)CC2)c1 ZINC000096159231 473318597 /nfs/dbraw/zinc/31/85/97/473318597.db2.gz CFFXGZSNXZUARO-UHFFFAOYSA-N 0 3 325.456 2.635 40 30 EFEBHN C=CCN1C(=O)COC2(CCN(Cc3ccc(C)s3)CC2)[C@H]1C ZINC000096201541 473337116 /nfs/dbraw/zinc/33/71/16/473337116.db2.gz FTZIHNOOYPTRST-OAHLLOKOSA-N 0 3 334.485 2.824 40 30 EFEBHN N#Cc1ccc(N2C[C@]3(CCN(Cc4ccncc4)C3)CC2=O)cc1 ZINC000096238842 473360669 /nfs/dbraw/zinc/36/06/69/473360669.db2.gz LQDOHPDOPCKZQT-HXUWFJFHSA-N 0 3 332.407 2.582 40 30 EFEBHN N#Cc1cccc(CN2CCc3ncnc(NC4CCC4)c3CC2)c1 ZINC000096255757 473366076 /nfs/dbraw/zinc/36/60/76/473366076.db2.gz HUQYOMTWMPCUHG-UHFFFAOYSA-N 0 3 333.439 2.913 40 30 EFEBHN C=CCN1CCC(NC(=O)c2cc(C)ccc2N2CCCC2)CC1 ZINC000096408446 473386654 /nfs/dbraw/zinc/38/66/54/473386654.db2.gz IAWKIOXEOSWVJI-UHFFFAOYSA-N 0 3 327.472 2.975 40 30 EFEBHN CC(C)C#C[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1C)C1CCCCC1 ZINC000005954670 471527121 /nfs/dbraw/zinc/52/71/21/471527121.db2.gz QAPPZPYLSRRINH-LDQXTDLNSA-N 0 3 347.499 2.983 40 30 EFEBHN C=CCNCc1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1 ZINC000007540634 471620963 /nfs/dbraw/zinc/62/09/63/471620963.db2.gz IOQWIBWQUKLVOC-UHFFFAOYSA-N 0 3 329.352 2.795 40 30 EFEBHN CCOc1cc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1O ZINC000020637939 471992269 /nfs/dbraw/zinc/99/22/69/471992269.db2.gz PGKZUWPVVJZJDR-YVEFUNNKSA-N 0 3 348.362 2.822 40 30 EFEBHN N#CCNC(=O)CN[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F ZINC000097103551 472447977 /nfs/dbraw/zinc/44/79/77/472447977.db2.gz PHKOBHIQZSQFCZ-GXTWGEPZSA-N 0 3 325.334 2.571 40 30 EFEBHN N#CCNC(=O)CN[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F ZINC000097103549 472449096 /nfs/dbraw/zinc/44/90/96/472449096.db2.gz PHKOBHIQZSQFCZ-JSGCOSHPSA-N 0 3 325.334 2.571 40 30 EFEBHN Cc1ccc(CN2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)o1 ZINC000107728686 472978870 /nfs/dbraw/zinc/97/88/70/472978870.db2.gz LCBLSLAWGHGKLK-VQIMIIECSA-N 0 3 338.411 2.700 40 30 EFEBHN CN(C)C(=O)NC1CC2(C1)CCN(Cc1cccc(C#N)c1)CC2 ZINC000108528176 473036003 /nfs/dbraw/zinc/03/60/03/473036003.db2.gz SKZPUCFXDATQFN-UHFFFAOYSA-N 0 3 326.444 2.574 40 30 EFEBHN N#Cc1cccc(CN2CCC3(CC(NC(=O)c4cccnc4)C3)C2)c1 ZINC000108527422 473036291 /nfs/dbraw/zinc/03/62/91/473036291.db2.gz GBONCROSGZZYKO-UHFFFAOYSA-N 0 3 346.434 2.738 40 30 EFEBHN C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCC2(CCOCC2)[C@H]1C ZINC000375242875 476735578 /nfs/dbraw/zinc/73/55/78/476735578.db2.gz RJSHBEOWVAFLGM-JKSUJKDBSA-N 0 3 333.476 2.609 40 30 EFEBHN COc1cc2c(c(OC)c1OC)CCN([C@@H]1CC[C@@H](C#N)C1)CC2 ZINC000590162726 479612209 /nfs/dbraw/zinc/61/22/09/479612209.db2.gz NAKLOLHJFOJVJN-UKRRQHHQSA-N 0 3 330.428 2.805 40 30 EFEBHN CN(C)C[C@H](NC(=O)NCC1(CC#N)CC1)c1ccc(Cl)cc1 ZINC000252497153 535952282 /nfs/dbraw/zinc/95/22/82/535952282.db2.gz PZZWFBUENYGJQJ-HNNXBMFYSA-N 0 3 334.851 2.936 40 30 EFEBHN N#Cc1ccc(CNC(=O)NC[C@H]2CCN(Cc3ccccc3)C2)cc1 ZINC000194010657 240399786 /nfs/dbraw/zinc/39/97/86/240399786.db2.gz BAALLNKOZGQEJF-HXUWFJFHSA-N 0 3 348.450 2.880 40 30 EFEBHN CCOc1cc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1O ZINC000020637942 212158586 /nfs/dbraw/zinc/15/85/86/212158586.db2.gz PGKZUWPVVJZJDR-SJCJKPOMSA-N 0 3 348.362 2.822 40 30 EFEBHN C=CCN1C(=O)CCC12CCC(NCc1cccnc1OC)CC2 ZINC000096228565 218705205 /nfs/dbraw/zinc/70/52/05/218705205.db2.gz QUUHBGOLZLCXCM-UHFFFAOYSA-N 0 3 329.444 2.670 40 30 EFEBHN CCN1CCC2(CC1)C[C@H](NC(=O)C1(C#N)CC1)c1ccccc1O2 ZINC000096093973 276152484 /nfs/dbraw/zinc/15/24/84/276152484.db2.gz YXXCMXZFAQNYRN-INIZCTEOSA-N 0 3 339.439 2.785 40 30 EFEBHN C[C@@H](CN1CCCCC1)NC(=O)Nc1cn(C)nc1C(F)(F)F ZINC000331312974 278251966 /nfs/dbraw/zinc/25/19/66/278251966.db2.gz BDDYWDQBKFEFMH-JTQLQIEISA-N 0 3 333.358 2.639 40 30 EFEBHN Cc1cc(C(=O)N2C[C@@H]3CCCN3Cc3ccccc32)ncc1C#N ZINC000580627011 324200493 /nfs/dbraw/zinc/20/04/93/324200493.db2.gz YWHKESKJLOZWRF-KRWDZBQOSA-N 0 3 332.407 2.887 40 30 EFEBHN CCN(CC)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)CC2 ZINC000096196827 473332752 /nfs/dbraw/zinc/33/27/52/473332752.db2.gz FWXXKQURVZRANS-UHFFFAOYSA-N 0 3 337.471 2.655 40 30 EFEBHN N#Cc1cccc(CN2CCC3(CC2)NC(=O)C[C@@H]3c2ccncc2)c1 ZINC000096199914 473335508 /nfs/dbraw/zinc/33/55/08/473335508.db2.gz GZWFPQIILBOCGX-LJQANCHMSA-N 0 3 346.434 2.592 40 30 EFEBHN N#Cc1cccc(CN2CCC3(CC2)NC(=O)C[C@H]3c2ccncc2)c1 ZINC000096199913 473336287 /nfs/dbraw/zinc/33/62/87/473336287.db2.gz GZWFPQIILBOCGX-IBGZPJMESA-N 0 3 346.434 2.592 40 30 EFEBHN C=CCN1CCC[C@@]12CCCN(C(=O)Cc1cccc(OC)c1)C2 ZINC000096214750 473347027 /nfs/dbraw/zinc/34/70/27/473347027.db2.gz XZXYMMNTUAKNOO-HXUWFJFHSA-N 0 3 328.456 2.881 40 30 EFEBHN C=CCN1CCC[C@]12CCCN(C(=O)Cc1cccc(OC)c1)C2 ZINC000096214749 473347455 /nfs/dbraw/zinc/34/74/55/473347455.db2.gz XZXYMMNTUAKNOO-FQEVSTJZSA-N 0 3 328.456 2.881 40 30 EFEBHN C[C@H](CN(C)C)C(=O)C(=Cc1ccccc1)C(=O)[C@H](C)CN(C)C ZINC000001587253 471393429 /nfs/dbraw/zinc/39/34/29/471393429.db2.gz YUCPANIBZSZJSW-HZPDHXFCSA-N 0 3 330.472 2.604 40 30 EFEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cc(OC)cc(OC)c1 ZINC000008300046 471679507 /nfs/dbraw/zinc/67/95/07/471679507.db2.gz SAHVNHOEIGBQAR-OFQRWUPVSA-N 0 3 345.443 2.722 40 30 biogenic,in-vitro EFEBHN CN(C)CCN(Cc1ccco1)C(=O)Nc1ccc(F)cc1C#N ZINC000088393246 472361155 /nfs/dbraw/zinc/36/11/55/472361155.db2.gz VHSZOPAUHJFAHY-UHFFFAOYSA-N 0 3 330.363 2.886 40 30 EFEBHN C#CCN1CCC(C(=O)Nc2ccc(F)cc2OCC2CC2)CC1 ZINC000076920029 472424797 /nfs/dbraw/zinc/42/47/97/472424797.db2.gz GPUWWHYIOIFCRE-UHFFFAOYSA-N 0 3 330.403 2.898 40 30 EFEBHN N#Cc1cc(N2CCC(CN3CCOCC3)CC2)c2ccccc2n1 ZINC000096453514 473429756 /nfs/dbraw/zinc/42/97/56/473429756.db2.gz SDINIXZDNCRCMI-UHFFFAOYSA-N 0 3 336.439 2.655 40 30 EFEBHN CC(C)[C@](C)(NCC(=O)NCC#N)c1ccc(Br)cc1 ZINC000192372854 473674555 /nfs/dbraw/zinc/67/45/55/473674555.db2.gz DQDOLMQSJODYJJ-HNNXBMFYSA-N 0 3 338.249 2.550 40 30 EFEBHN C#CCN(C)Cc1nc(C2(O)CCN(CC(C)(C)C)CC2)cs1 ZINC000225424432 474211862 /nfs/dbraw/zinc/21/18/62/474211862.db2.gz VBNKPYIOVPQSKI-UHFFFAOYSA-N 0 3 335.517 2.538 40 30 biogenic,in-vitro EFEBHN C=CCNC(=O)CN[C@H]1CCN(CC)[C@H]1c1ccc(Cl)c(F)c1 ZINC000252509157 474687907 /nfs/dbraw/zinc/68/79/07/474687907.db2.gz YDKJVXDPZAHERS-RDJZCZTQSA-N 0 3 339.842 2.506 40 30 EFEBHN C=CCN1CC[C@]2(CN(Cc3ccoc3)C[C@H]2c2nccs2)C1=O ZINC000306132766 474808950 /nfs/dbraw/zinc/80/89/50/474808950.db2.gz LRSGBZSQQHJPOP-MAUKXSAKSA-N 0 3 343.452 2.740 40 30 EFEBHN COC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)C[C@H]1c1ccc(O)cc1 ZINC000296079739 475190203 /nfs/dbraw/zinc/19/02/03/475190203.db2.gz QLUFALPSEIMYPN-RBUKOAKNSA-N 0 3 336.391 2.652 40 30 EFEBHN C[C@H](NC(=O)CC1(N2CCOCC2)CCCC1)c1cccc(C#N)c1 ZINC000072542985 202364315 /nfs/dbraw/zinc/36/43/15/202364315.db2.gz ZTDCZOVZBSWFOD-INIZCTEOSA-N 0 3 341.455 2.771 40 30 EFEBHN C#CCOc1ccccc1NC(=O)N1CCC(N2CC=CC2)CC1 ZINC000188879766 201045691 /nfs/dbraw/zinc/04/56/91/201045691.db2.gz ZMQRRUOEDSLELO-UHFFFAOYSA-N 0 3 325.412 2.567 40 30 EFEBHN C=C(C)CN1CCC(NC(=O)NCCc2ccc(F)c(F)c2)CC1 ZINC000189391100 201046393 /nfs/dbraw/zinc/04/63/93/201046393.db2.gz PXRNHNQANUASCB-UHFFFAOYSA-N 0 3 337.414 2.847 40 30 EFEBHN C=CCn1cc(C[N@@H+]2CCc3nc(C)[n-]c(=O)c3C2)c2ccccc21 ZINC000019576552 212045953 /nfs/dbraw/zinc/04/59/53/212045953.db2.gz RURKDAFWBVMNGA-UHFFFAOYSA-N 0 3 334.423 2.777 40 30 EFEBHN C=CCn1cc(C[N@H+]2CCc3nc(C)[n-]c(=O)c3C2)c2ccccc21 ZINC000019576552 212045956 /nfs/dbraw/zinc/04/59/56/212045956.db2.gz RURKDAFWBVMNGA-UHFFFAOYSA-N 0 3 334.423 2.777 40 30 EFEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(C)cc(C)c1 ZINC000008254618 544421414 /nfs/dbraw/zinc/42/14/14/544421414.db2.gz CGJFBNCDNSFFSQ-XYJFISCASA-N 0 3 327.497 2.933 40 30 biogenic,in-vitro EFEBHN C[C@H](CN1CCCCC1)NC(=O)Nc1cn(C)nc1C(F)(F)F ZINC000331312975 278185231 /nfs/dbraw/zinc/18/52/31/278185231.db2.gz BDDYWDQBKFEFMH-SNVBAGLBSA-N 0 3 333.358 2.639 40 30 EFEBHN COc1ccc2c(c1)nc1n2[C@@H](CNCc2ccc(C#N)cc2)COC1 ZINC000096112676 473305989 /nfs/dbraw/zinc/30/59/89/473305989.db2.gz WRYSFHQUTLDZCA-INIZCTEOSA-N 0 3 348.406 2.778 40 30 biogenic,in-vitro EFEBHN CC1=NN(c2ccc(C(=O)C(C#N)C(=O)Nc3ccccn3)cc2)CC1 ZINC000125258463 473383003 /nfs/dbraw/zinc/38/30/03/473383003.db2.gz PKVOREPVFZLMAM-MRXNPFEDSA-N 0 3 347.378 2.629 40 30 EFEBHN C#CCN1CCC(C(=O)N[C@H](C)[C@H](OC)c2ccc(Cl)cc2)CC1 ZINC000096412152 473391741 /nfs/dbraw/zinc/39/17/41/473391741.db2.gz JLCMBJMJYDSKTE-KDOFPFPSSA-N 0 3 348.874 2.877 40 30 EFEBHN CCOCCCNC(=O)C1CCN([C@@H](C)c2ccc(C#N)cc2)CC1 ZINC000096411337 473390601 /nfs/dbraw/zinc/39/06/01/473390601.db2.gz PMUONXVTGPFDER-INIZCTEOSA-N 0 3 343.471 2.874 40 30 EFEBHN CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C#N)cc1 ZINC000008254548 471675182 /nfs/dbraw/zinc/67/51/82/471675182.db2.gz SRLGWCYJRDYROK-YQQAZPJKSA-N 0 3 328.485 2.965 40 30 biogenic,in-vitro EFEBHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C)CC4)[C@H]3C[C@@H]12 ZINC000019703405 471983227 /nfs/dbraw/zinc/98/32/27/471983227.db2.gz LLAWFIRDWMEMEQ-BFMVXSJESA-N 0 3 332.488 2.548 40 30 biogenic EFEBHN C#CCN1CCC(C(=O)NC[C@H]2CCCc3cc(OC)ccc32)CC1 ZINC000097380072 472494786 /nfs/dbraw/zinc/49/47/86/472494786.db2.gz FTXLTMXPUYMDLP-GOSISDBHSA-N 0 3 340.467 2.577 40 30 EFEBHN CN(CCC(=O)NCc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000096435716 473415573 /nfs/dbraw/zinc/41/55/73/473415573.db2.gz VYGLTIRTQVHTHQ-UHFFFAOYSA-N 0 3 325.387 2.836 40 30 EFEBHN C=C(C)CN1CCC(NC(=O)NC[C@@H](C)Oc2ccccc2F)CC1 ZINC000096439935 473419114 /nfs/dbraw/zinc/41/91/14/473419114.db2.gz DWQPDQYYNXREBA-OAHLLOKOSA-N 0 3 349.450 2.933 40 30 EFEBHN N#CC(C(=O)NC1CC1)C(=O)[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000245339411 474575147 /nfs/dbraw/zinc/57/51/47/474575147.db2.gz SOACJDFEQJYOHK-MJBXVCDLSA-N 0 3 336.313 2.796 40 30 EFEBHN C[C@@H]1CCN(C(=O)C(C#N)Cc2ccc(C#N)cc2)C[C@@H]1n1ccnc1 ZINC000280449363 475025528 /nfs/dbraw/zinc/02/55/28/475025528.db2.gz RHFDVBWDGHCFCL-MNEFBYGVSA-N 0 3 347.422 2.547 40 30 EFEBHN C[C@@H]1CCN(C(=O)C(C#N)Cc2ccc(C#N)cc2)C[C@H]1n1ccnc1 ZINC000280449349 475026052 /nfs/dbraw/zinc/02/60/52/475026052.db2.gz RHFDVBWDGHCFCL-ATZDWAIDSA-N 0 3 347.422 2.547 40 30 EFEBHN N#CC(C(=O)CCc1ccc(C(F)(F)F)cc1)C(=O)N1CCCC1 ZINC000102762601 219229601 /nfs/dbraw/zinc/22/96/01/219229601.db2.gz LRVYESJWRIYFHQ-AWEZNQCLSA-N 0 3 338.329 2.969 40 30 EFEBHN CN1CCN(C[C@@H](NCc2cccc(C#N)c2)c2ccccc2)CC1 ZINC000069171113 215366618 /nfs/dbraw/zinc/36/66/18/215366618.db2.gz ZLLVVNHZGYYCIP-OAQYLSRUSA-N 0 3 334.467 2.637 40 30 EFEBHN CCOc1cc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1O ZINC000020637933 212159184 /nfs/dbraw/zinc/15/91/84/212159184.db2.gz PGKZUWPVVJZJDR-SJKOYZFVSA-N 0 3 348.362 2.822 40 30 EFEBHN C#CCN1CCC(C(=O)NC[C@H](C)Oc2ccccc2Cl)CC1 ZINC000078226686 217031170 /nfs/dbraw/zinc/03/11/70/217031170.db2.gz GGNBSQUTEALWAP-AWEZNQCLSA-N 0 3 334.847 2.569 40 30 EFEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C#N)cc1 ZINC000008254577 544421367 /nfs/dbraw/zinc/42/13/67/544421367.db2.gz KKCGANUMVWSTTK-YQQAZPJKSA-N 0 3 326.469 2.741 40 30 biogenic,in-vitro EFEBHN CC1(C)Cc2c(C#N)c(N3CCNCC3)nc(-c3ccccc3)c2CO1 ZINC000003077643 281369320 /nfs/dbraw/zinc/36/93/20/281369320.db2.gz BYFBDENSOYQTMX-UHFFFAOYSA-N 0 3 348.450 2.881 40 30 EFEBHN N#CC(C(=O)CCCn1cccn1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000102764001 472591955 /nfs/dbraw/zinc/59/19/55/472591955.db2.gz FNKDXBOZLCQQIF-LBPRGKRZSA-N 0 3 348.765 2.803 40 30 EFEBHN C=CCN1CCC[C@]12CCCN(C(=O)Cc1ccc(OC)cc1)C2 ZINC000096214769 473347647 /nfs/dbraw/zinc/34/76/47/473347647.db2.gz UFJRFDMMBVBOBN-FQEVSTJZSA-N 0 3 328.456 2.881 40 30 EFEBHN N#Cc1ccc(N2C[C@]3(CCN(Cc4cccnc4)C3)CC2=O)cc1 ZINC000096238840 473361043 /nfs/dbraw/zinc/36/10/43/473361043.db2.gz FCJXYTMYNKXCKD-HXUWFJFHSA-N 0 3 332.407 2.582 40 30 EFEBHN N#Cc1cccc(CN2CCc3ncnc(N4CCCC4)c3CC2)c1 ZINC000096255443 473366203 /nfs/dbraw/zinc/36/62/03/473366203.db2.gz GLCAGKNXLNJSBK-UHFFFAOYSA-N 0 3 333.439 2.549 40 30 EFEBHN CCOc1cc(C(=O)C(C#N)c2nnc(-c3ccccc3)n2C)ccn1 ZINC000096410813 473389782 /nfs/dbraw/zinc/38/97/82/473389782.db2.gz PZLSGQBTABMTJF-HNNXBMFYSA-N 0 3 347.378 2.766 40 30 EFEBHN CN1CCC(OC(=O)[C@](O)(C#Cc2ccccc2)c2ccccc2)CC1 ZINC000002009174 471400643 /nfs/dbraw/zinc/40/06/43/471400643.db2.gz QPZCIHUWGXRMCU-QFIPXVFZSA-N 0 3 349.430 2.563 40 30 EFEBHN C/C(=N/NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccn1 ZINC000005618894 471513616 /nfs/dbraw/zinc/51/36/16/471513616.db2.gz XRNUKBNDPNWHJV-HKWRFOASSA-N 0 3 345.516 2.630 40 30 EFEBHN CN(C)c1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000009262175 471714195 /nfs/dbraw/zinc/71/41/95/471714195.db2.gz SDLAUQGTNACGLK-YOEHRIQHSA-N 0 3 331.379 2.784 40 30 EFEBHN C=C(C)CN1CCC(NC(=O)N[C@@H]2CCO[C@@H]2c2ccccc2)CC1 ZINC000096446993 473424863 /nfs/dbraw/zinc/42/48/63/473424863.db2.gz HPFBMPIYQMPANV-RTBURBONSA-N 0 3 343.471 2.856 40 30 EFEBHN COc1ccc(CNCCc2nc3ccc(F)cc3n2C)cc1C#N ZINC000096447827 473426105 /nfs/dbraw/zinc/42/61/05/473426105.db2.gz HXDMKIHGJXOJJD-UHFFFAOYSA-N 0 3 338.386 2.925 40 30 EFEBHN N#CC(C(=O)c1ccnn1C1CCCC1)c1nnc2n1CCCCC2 ZINC000096478765 473441109 /nfs/dbraw/zinc/44/11/09/473441109.db2.gz IKYFBOVTEOWSJV-CQSZACIVSA-N 0 3 338.415 2.806 40 30 EFEBHN CCN1CCN(C[C@@H](C)CNc2nc3c(cc2C#N)CCCC3)CC1 ZINC000189443651 474400653 /nfs/dbraw/zinc/40/06/53/474400653.db2.gz RHAOWUBOHBHWIG-INIZCTEOSA-N 0 3 341.503 2.518 40 30 EFEBHN C#C[C@@H](NC(=O)NCc1ccc(OC2CCN(C)CC2)cc1)C(C)C ZINC000242106192 474558166 /nfs/dbraw/zinc/55/81/66/474558166.db2.gz WHTOVDMFFIZXOY-LJQANCHMSA-N 0 3 343.471 2.617 40 30 EFEBHN N#CC(C(=O)Cn1cccn1)c1cccc(OC(F)(F)Cl)c1 ZINC000255189930 474817227 /nfs/dbraw/zinc/81/72/27/474817227.db2.gz TUQRYSGZGZAFNX-LBPRGKRZSA-N 0 3 325.702 2.927 40 30 EFEBHN CCN1CCN(Cc2ccccc2CNCc2cccc(C#N)c2)CC1 ZINC000040120183 521689233 /nfs/dbraw/zinc/68/92/33/521689233.db2.gz IWLIHPFZVCASQT-UHFFFAOYSA-N 0 3 348.494 2.986 40 30 EFEBHN CCn1nncc1C(=O)NC[C@@H]1CCCN(C)[C@@H]1c1cccs1 ZINC000328832821 535920965 /nfs/dbraw/zinc/92/09/65/535920965.db2.gz KWOLJEDHOYYRNU-WFASDCNBSA-N 0 3 333.461 2.747 40 30 EFEBHN CN1CCN(C[C@H]2CCCN(c3c(Cl)cccc3C#N)C2)CC1 ZINC000095403191 218338354 /nfs/dbraw/zinc/33/83/54/218338354.db2.gz MKLNFFYXIZBCRV-OAHLLOKOSA-N 0 3 332.879 2.675 40 30 EFEBHN N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(Cc4ccsc4)C3)C2)n1 ZINC000096047661 473268883 /nfs/dbraw/zinc/26/88/83/473268883.db2.gz USPBKFNLMRPHCN-FUHWJXTLSA-N 0 3 340.452 2.860 40 30 EFEBHN N#Cc1cccc(N[C@H]2CO[C@]3(CCN(Cc4ccsc4)C3)C2)n1 ZINC000096047660 473269361 /nfs/dbraw/zinc/26/93/61/473269361.db2.gz USPBKFNLMRPHCN-SJLPKXTDSA-N 0 3 340.452 2.860 40 30 EFEBHN N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(Cc4ccsc4)C3)C2)n1 ZINC000096047662 473269934 /nfs/dbraw/zinc/26/99/34/473269934.db2.gz USPBKFNLMRPHCN-AEFFLSMTSA-N 0 3 340.452 2.860 40 30 EFEBHN N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCCN(Cc2ccncc2)C3)n1 ZINC000096048321 473271990 /nfs/dbraw/zinc/27/19/90/473271990.db2.gz ZNLYYYAVMFWZJG-AZUAARDMSA-N 0 3 349.438 2.584 40 30 EFEBHN C=CCN1CCC(NC(=O)Cc2ccc(Br)cc2)CC1 ZINC000096182346 473325058 /nfs/dbraw/zinc/32/50/58/473325058.db2.gz WMKCFBHOBCWJHA-UHFFFAOYSA-N 0 3 337.261 2.758 40 30 EFEBHN C=CCO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1 ZINC000096200243 473336245 /nfs/dbraw/zinc/33/62/45/473336245.db2.gz QQKHJCCOBIZHJV-VQTJNVASSA-N 0 3 336.439 2.680 40 30 EFEBHN C=CCN1CCC[C@@]12CCCN(C(=O)Cc1ccc(OC)cc1)C2 ZINC000096214771 473347696 /nfs/dbraw/zinc/34/76/96/473347696.db2.gz UFJRFDMMBVBOBN-HXUWFJFHSA-N 0 3 328.456 2.881 40 30 EFEBHN C=C(C)C#C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCCC1 ZINC000001640756 471394513 /nfs/dbraw/zinc/39/45/13/471394513.db2.gz JMTZQKLHHPNCSG-QUCCMNQESA-N 0 3 331.456 2.515 40 30 EFEBHN CC(C)C#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C)C1CCCCC1 ZINC000005954666 471526749 /nfs/dbraw/zinc/52/67/49/471526749.db2.gz QAPPZPYLSRRINH-NBHGPNQESA-N 0 3 347.499 2.983 40 30 EFEBHN CC(C)C#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)C1CCCCC1 ZINC000005954665 471527301 /nfs/dbraw/zinc/52/73/01/471527301.db2.gz QAPPZPYLSRRINH-LKUPVBHCSA-N 0 3 347.499 2.983 40 30 EFEBHN CCOc1cc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1O ZINC000020637936 471992948 /nfs/dbraw/zinc/99/29/48/471992948.db2.gz PGKZUWPVVJZJDR-PXAZEXFGSA-N 0 3 348.362 2.822 40 30 EFEBHN N#CC(C(=O)Nc1ccccc1)C(=O)c1ccn(-c2ccc(F)cc2)n1 ZINC000128247979 472424408 /nfs/dbraw/zinc/42/44/08/472424408.db2.gz VSTRUEFBBJNPLL-MRXNPFEDSA-N 0 3 348.337 2.973 40 30 EFEBHN C=CCN1CCC(NC(=O)NCc2ccc(N3CC=CC3)cc2)CC1 ZINC000102735874 472590810 /nfs/dbraw/zinc/59/08/10/472590810.db2.gz POIVGFVSTVPPPY-UHFFFAOYSA-N 0 3 340.471 2.512 40 30 EFEBHN COc1ccccc1[C@H](C)CC(=O)C(C#N)C(=O)NC1CCCC1 ZINC000078411103 472712117 /nfs/dbraw/zinc/71/21/17/472712117.db2.gz OLQJXASKFNIIMB-CZUORRHYSA-N 0 3 328.412 2.956 40 30 EFEBHN CC(C)C(=O)N[C@H]1CCCN(CCCOc2cccc(C#N)c2)C1 ZINC000096476116 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C=CCC[C@@H](O)CN1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000096473571 473437067 /nfs/dbraw/zinc/43/70/67/473437067.db2.gz HSODLYXYIMKRLU-QGZVFWFLSA-N 0 3 336.863 2.815 40 30 EFEBHN CC(C)C(=O)N[C@@H]1CCCN(CCCOc2cccc(C#N)c2)C1 ZINC000096476114 473439267 /nfs/dbraw/zinc/43/92/67/473439267.db2.gz KIDOVRLGDIVXNT-QGZVFWFLSA-N 0 3 329.444 2.564 40 30 EFEBHN N#CC(C(=O)c1ccnn1C1CCCC1)c1nnc2n1CCCCC2 ZINC000096478768 473440516 /nfs/dbraw/zinc/44/05/16/473440516.db2.gz IKYFBOVTEOWSJV-AWEZNQCLSA-N 0 3 338.415 2.806 40 30 EFEBHN C[C@H](NC(=O)N1CCC[C@H]2CN(C)CC[C@@H]21)c1ccc(C#N)cc1 ZINC000096497177 473451728 /nfs/dbraw/zinc/45/17/28/473451728.db2.gz VVHBBJCFOCYYGN-WBAXXEDZSA-N 0 3 326.444 2.745 40 30 EFEBHN N#CC(C(=O)Nc1ccccc1)C(=O)c1cnn(Cc2ccccc2)c1 ZINC000128004303 473670923 /nfs/dbraw/zinc/67/09/23/473670923.db2.gz TZLBVGBWROYDNE-GOSISDBHSA-N 0 3 344.374 2.893 40 30 EFEBHN N=C(NCCc1c[nH]c2ccc(F)cc12)Nc1ccc([N+](=O)[O-])cn1 ZINC000225235567 474205022 /nfs/dbraw/zinc/20/50/22/474205022.db2.gz 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