smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CC#Cc1cc(Cl)c(S(=O)(=O)N[C@@H]2CCOC2)c(Cl)c1 ZINC000161850551 201389993 /nfs/dbraw/zinc/38/99/93/201389993.db2.gz GLOZDGYGFNTHPG-SNVBAGLBSA-N 1 0 349.239 1.371 10 30 EDEERO CC[NH+]1CCN(CCCN2C(=O)c3ccc(OC)cc3[C@@H]2C#N)CC1 ZINC000071678579 203102733 /nfs/dbraw/zinc/10/27/33/203102733.db2.gz SJPSKFZMIWXGQO-SFHVURJKSA-N 1 0 342.443 1.743 10 30 EDEERO CCOCC[N@@H+]1CCN(C[C@@H](O)COc2ccc(C#N)cc2)C[C@H]1C ZINC000247134265 139137145 /nfs/dbraw/zinc/13/71/45/139137145.db2.gz KNZNVQRFCUYNLP-SJLPKXTDSA-N 1 0 347.459 1.341 10 30 EDEERO CC[C@@H](O)C[NH+]1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1 ZINC000174070741 206983625 /nfs/dbraw/zinc/98/36/25/206983625.db2.gz OGFOSUQOXXAGAH-MRXNPFEDSA-N 1 0 341.415 1.497 10 30 EDEERO CC[C@H](O)C[NH+]1CCN([C@@H](C)C(=O)Nc2ccccc2C#N)CC1 ZINC000118858627 221197385 /nfs/dbraw/zinc/19/73/85/221197385.db2.gz MJWAPCYSQIANNU-HOCLYGCPSA-N 1 0 330.432 1.274 10 30 EDEERO CCn1cnnc1C1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1 ZINC000105929812 441318082 /nfs/dbraw/zinc/31/80/82/441318082.db2.gz AMSAMQRQECYLLH-QGZVFWFLSA-N 1 0 330.436 1.286 10 30 EDEERO CC[C@@H]1CN(C(=O)NCc2ccc(C#N)cc2F)CC[N@@H+]1CCOC ZINC000117493329 441874834 /nfs/dbraw/zinc/87/48/34/441874834.db2.gz IFQLNDUCYFXXAC-MRXNPFEDSA-N 1 0 348.422 1.950 10 30 EDEERO C[C@@H]([NH2+][C@H](C)c1ccc(S(C)(=O)=O)cc1)C(=O)N(C)CCC#N ZINC000122542140 441853810 /nfs/dbraw/zinc/85/38/10/441853810.db2.gz CXNJRCZWLHMNEO-CHWSQXEVSA-N 1 0 337.445 1.501 10 30 EDEERO C[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C1CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000163252050 442153857 /nfs/dbraw/zinc/15/38/57/442153857.db2.gz ZHEIJUPCJFPSHH-PXAZEXFGSA-N 1 0 349.456 1.549 10 30 EDEERO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1CCS(=O)(=O)c1cccc(C#N)c1 ZINC000180832403 442664149 /nfs/dbraw/zinc/66/41/49/442664149.db2.gz CBSVOTUUIVLDMO-DLBZAZTESA-N 1 0 347.484 1.891 10 30 EDEERO C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000181776862 442715673 /nfs/dbraw/zinc/71/56/73/442715673.db2.gz ABJDNSWVCLKGEI-CHWSQXEVSA-N 1 0 330.388 1.078 10 30 EDEERO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(F)cc2C#N)C1 ZINC000245780388 443249066 /nfs/dbraw/zinc/24/90/66/443249066.db2.gz BYLGZLINZHWCKF-BXUZGUMPSA-N 1 0 325.409 1.704 10 30 EDEERO N#Cc1ccc(OCCCN2CCC[C@H]2c2nc(C(N)=O)no2)cc1 ZINC000328651890 444414883 /nfs/dbraw/zinc/41/48/83/444414883.db2.gz WDRNELUDUPGJHM-AWEZNQCLSA-N 1 0 341.371 1.646 10 30 EDEERO C[NH+]=C(NCc1nccn1CC(C)C)N1CC[C@H](c2cnn(C)c2)C1 ZINC000128689767 526391563 /nfs/dbraw/zinc/39/15/63/526391563.db2.gz ZKEWYZZTJOXGEO-HNNXBMFYSA-N 1 0 343.479 1.838 10 30 EDEERO CC[C@H]1CN(C(=O)Cc2ccc(OCC#N)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000174610691 529270569 /nfs/dbraw/zinc/27/05/69/529270569.db2.gz PJMCAONHOVSJMO-WBVHZDCISA-N 1 0 345.443 1.435 10 30 EDEERO Cc1nn(CC(=O)c2cccc([N+](=O)[O-])c2)c(N=CN(C)C)[s+]1 ZINC000004276876 210160226 /nfs/dbraw/zinc/16/02/26/210160226.db2.gz LOZIZIKEXIYXLT-UHFFFAOYSA-N 1 0 334.381 1.752 10 30 EDEERO C[C@@H](O)C[N@@H+]1CCN(C(=O)Cc2cccc(OCC#N)c2)C[C@@H]1C ZINC000128620208 237195284 /nfs/dbraw/zinc/19/52/84/237195284.db2.gz BHFFPZICGBYVEK-LSDHHAIUSA-N 1 0 331.416 1.045 10 30 EDEERO N#CCCN(C[C@H](O)CN1C(=O)c2ccccc2C1=O)CC1CC1 ZINC000176253519 237329304 /nfs/dbraw/zinc/32/93/04/237329304.db2.gz ZDCTVZBBGOFTSC-AWEZNQCLSA-N 1 0 327.384 1.269 10 30 EDEERO C[C@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2C#N)C1 ZINC000070173739 202310111 /nfs/dbraw/zinc/31/01/11/202310111.db2.gz MNTFFFHYVFMRQD-JQWIXIFHSA-N 1 0 327.837 1.960 10 30 EDEERO C=CCN(CCO)S(=O)(=O)c1cc(C)c(C[NH2+]C2CC2)s1 ZINC000135948886 201131667 /nfs/dbraw/zinc/13/16/67/201131667.db2.gz XNPFEKRONXNNNB-UHFFFAOYSA-N 1 0 330.475 1.478 10 30 EDEERO COCC[N@@H+]1CCN(CCC(=O)Nc2ccc(C#N)cc2)C[C@@H]1C ZINC000105833309 204170189 /nfs/dbraw/zinc/17/01/89/204170189.db2.gz FUAMHVMLKOCHDM-HNNXBMFYSA-N 1 0 330.432 1.539 10 30 EDEERO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000247104798 139135678 /nfs/dbraw/zinc/13/56/78/139135678.db2.gz IKXVINFWIUELLT-HUUCEWRRSA-N 1 0 338.415 1.889 10 30 EDEERO C[C@H]1C[NH+]=C(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)N1 ZINC000262662343 249321614 /nfs/dbraw/zinc/32/16/14/249321614.db2.gz NFAWXWSKNLULHW-SLEUVZQESA-N 1 0 332.452 1.046 10 30 EDEERO COc1ccc(Cl)cc1[C@H](O)CNC(=[NH2+])N1CCO[C@H](C)C1 ZINC000263046156 249327984 /nfs/dbraw/zinc/32/79/84/249327984.db2.gz CZDFYXJGXGAHMM-ZWNOBZJWSA-N 1 0 327.812 1.417 10 30 EDEERO C[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1[NH+](C)C ZINC000124057287 222371936 /nfs/dbraw/zinc/37/19/36/222371936.db2.gz HAILNKYVTVCEOM-MFKMUULPSA-N 1 0 327.837 1.782 10 30 EDEERO CCc1nc2n(n1)C[C@H]([NH2+][C@H](C)C(=O)Nc1ccccc1C#N)CC2 ZINC000105872580 441302168 /nfs/dbraw/zinc/30/21/68/441302168.db2.gz RJIKBIBRGMZFMP-TZMCWYRMSA-N 1 0 338.415 1.644 10 30 EDEERO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N/N)[C@@H]3O5 ZINC000027742000 441413860 /nfs/dbraw/zinc/41/38/60/441413860.db2.gz XQQRNWNMEFUSMN-YSMUJFHHSA-N 1 0 341.411 1.047 10 30 EDEERO COc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000248657895 536885124 /nfs/dbraw/zinc/88/51/24/536885124.db2.gz XPWZFPFKIREAHV-TZMCWYRMSA-N 1 0 337.445 1.574 10 30 EDEERO Cc1noc(CN2CCCC[C@H]([NH2+]Cc3cc(C#N)n(C)c3)C2=O)n1 ZINC000888076288 590930429 /nfs/dbraw/zinc/93/04/29/590930429.db2.gz UICINGMAHPWSQE-HNNXBMFYSA-N 1 0 342.403 1.259 10 30 EDEERO CC[NH+]=C(NCC1(O)CCCC1)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000153414041 695684968 /nfs/dbraw/zinc/68/49/68/695684968.db2.gz XZRJBMMFWXAITQ-AWEZNQCLSA-N 1 0 348.495 1.577 10 30 EDEERO CCc1nc2n(n1)C[C@@H](NC(NCc1sc(C)nc1C)=[NH+]C)CC2 ZINC000128576244 529750791 /nfs/dbraw/zinc/75/07/91/529750791.db2.gz HNTODMJGTVBKKS-LBPRGKRZSA-N 1 0 347.492 1.594 10 30 EDEERO C=CCOc1cccc(NC(=O)C(=O)N[C@@H]2CCC[N@@H+](CC)C2)c1 ZINC000067377489 201159128 /nfs/dbraw/zinc/15/91/28/201159128.db2.gz LLBYJYMPDHOAKB-OAHLLOKOSA-N 1 0 331.416 1.790 10 30 EDEERO C[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)C[C@@H]1C[NH3+] ZINC000163745044 201418316 /nfs/dbraw/zinc/41/83/16/201418316.db2.gz KGIOAPPFBHYSDD-PWSUYJOCSA-N 1 0 327.837 1.817 10 30 EDEERO COc1ccc(C#CC[NH3+])cc1S(=O)(=O)NC[C@@H](C)SC ZINC000163255206 201417356 /nfs/dbraw/zinc/41/73/56/201417356.db2.gz YNVNFHCEECTYDP-LLVKDONJSA-N 1 0 328.459 1.035 10 30 EDEERO O=C1C[C@]2(CN1)CCCN(C(NCCc1ccco1)=[NH+]C1CC1)C2 ZINC000262680623 249322144 /nfs/dbraw/zinc/32/21/44/249322144.db2.gz SOZYMBGAJMFDRI-SFHVURJKSA-N 1 0 330.432 1.532 10 30 EDEERO C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@H]1[NH+](C)C ZINC000252749104 139205283 /nfs/dbraw/zinc/20/52/83/139205283.db2.gz UOADCSMIBVWEBA-IINYFYTJSA-N 1 0 327.837 1.782 10 30 EDEERO N#Cc1ccc(N2C[C@H]3OCCN(CC[NH+]4CCCC4)[C@H]3C2)cc1 ZINC000503714985 257833609 /nfs/dbraw/zinc/83/36/09/257833609.db2.gz AXKQDLPREUUKHA-RBUKOAKNSA-N 1 0 326.444 1.543 10 30 EDEERO CCOCC[N@@H+]1CCN(CCC(=O)Nc2ccccc2C#N)C[C@@H]1C ZINC000106111448 441327164 /nfs/dbraw/zinc/32/71/64/441327164.db2.gz HVBFMAAJUQFPDM-INIZCTEOSA-N 1 0 344.459 1.929 10 30 EDEERO C=CCNC(=O)[C@H](C)[NH2+]C[C@@H](c1cccs1)N1CCO[C@H](C)C1 ZINC000105874890 441302520 /nfs/dbraw/zinc/30/25/20/441302520.db2.gz VEWRFOBMJQSNKE-ILXRZTDVSA-N 1 0 337.489 1.790 10 30 EDEERO CC[C@H]1CN(C(=O)NCc2ccc(C#N)cc2F)CC[N@@H+]1CCOC ZINC000117493333 441873831 /nfs/dbraw/zinc/87/38/31/441873831.db2.gz IFQLNDUCYFXXAC-INIZCTEOSA-N 1 0 348.422 1.950 10 30 EDEERO Cc1sc(NC(=O)CN2CCO[C@H](C[NH+](C)C)C2)c(C#N)c1C ZINC000177143108 442304689 /nfs/dbraw/zinc/30/46/89/442304689.db2.gz CFVLVJPACDXWDN-CYBMUJFWSA-N 1 0 336.461 1.438 10 30 EDEERO C=CCNC(=O)c1ccc(N(C)CC2CC[NH+](C[C@@H](C)O)CC2)nc1 ZINC000171986647 442396877 /nfs/dbraw/zinc/39/68/77/442396877.db2.gz QIAJNQUDXAJSQK-OAHLLOKOSA-N 1 0 346.475 1.526 10 30 EDEERO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)NCc2ccc(C#N)cc2)CC1 ZINC000184821474 443081297 /nfs/dbraw/zinc/08/12/97/443081297.db2.gz ACHDLCSDXRAIHA-OAHLLOKOSA-N 1 0 344.459 1.792 10 30 EDEERO C=CCN(C)S(=O)(=O)c1cc(C[NH2+]CC)oc1Br ZINC000166041668 527576868 /nfs/dbraw/zinc/57/68/68/527576868.db2.gz ACZOMHFNYIOOQU-UHFFFAOYSA-N 1 0 337.239 1.958 10 30 EDEERO C=CCN(CC=C)C(=O)[C@@H](C)[N@H+](C)[C@@H]1CCCN(c2cccnn2)C1 ZINC000105803555 527624879 /nfs/dbraw/zinc/62/48/79/527624879.db2.gz JRRYNXCBOZIBBY-IAGOWNOFSA-N 1 0 343.475 1.966 10 30 EDEERO C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)N[C@@H]1CCCn2nc(C)nc21 ZINC000155048728 697314250 /nfs/dbraw/zinc/31/42/50/697314250.db2.gz DDNNRCHVGJAEAS-DGAVXFQQSA-N 1 0 332.452 1.400 10 30 EDEERO C=C(Br)CNC(=O)N1CC[N@H+](C[C@@H](C)O)[C@H](CC)C1 ZINC000184969091 698726414 /nfs/dbraw/zinc/72/64/14/698726414.db2.gz VXHQGARJXCZABG-VXGBXAGGSA-N 1 0 334.258 1.382 10 30 EDEERO CCOc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1OCC ZINC000007613123 717105447 /nfs/dbraw/zinc/10/54/47/717105447.db2.gz DNXMIXHFMSPOSN-UHFFFAOYSA-O 1 0 334.440 1.569 10 30 EDEERO C[C@@H]([NH2+][C@H]1CCc2ncnn2C1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000105871486 204174503 /nfs/dbraw/zinc/17/45/03/204174503.db2.gz AQSNMZASXCJMPA-MFKMUULPSA-N 1 0 344.806 1.735 10 30 EDEERO C[NH+]=C(NCc1nc(C)no1)NC[C@@H](O)c1ccc(Cl)s1 ZINC000262450113 249320390 /nfs/dbraw/zinc/32/03/90/249320390.db2.gz JQKYNBPUJYKAQA-MRVPVSSYSA-N 1 0 329.813 1.492 10 30 EDEERO c1coc(CCNC(=[NH+]C2CC2)N2CC[C@@H](N3CCOCC3)C2)c1 ZINC000262658394 249321701 /nfs/dbraw/zinc/32/17/01/249321701.db2.gz KYZFBVNMIIFWLW-MRXNPFEDSA-N 1 0 332.448 1.337 10 30 EDEERO COCCNC(=[NH2+])NCc1cc(Br)cc2c1OCC2 ZINC000262677810 249322558 /nfs/dbraw/zinc/32/25/58/249322558.db2.gz RRUJXSACWNCIJE-UHFFFAOYSA-N 1 0 328.210 1.435 10 30 EDEERO N#Cc1cc(F)c(S(=O)(=O)N2CCC3(CC[NH2+]3)CC2)c(F)c1 ZINC000333250431 141287897 /nfs/dbraw/zinc/28/78/97/141287897.db2.gz GQZBOEKGYWRDIK-UHFFFAOYSA-N 1 0 327.356 1.353 10 30 EDEERO C=CCOCCCC(=O)NC[C@@H]1CCCN1c1cc(NC)ncn1 ZINC000173448533 441753289 /nfs/dbraw/zinc/75/32/89/441753289.db2.gz OXMDRPREMYJSEY-AWEZNQCLSA-N 1 0 333.436 1.586 10 30 EDEERO C=CCN(CC=C)C(=O)C[NH2+][C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000120162040 442020664 /nfs/dbraw/zinc/02/06/64/442020664.db2.gz OQIAXBOKNOTFRA-CQSZACIVSA-N 1 0 336.457 1.941 10 30 EDEERO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCC[C@H](n3cncn3)C2)cc1 ZINC000171702056 442372459 /nfs/dbraw/zinc/37/24/59/442372459.db2.gz QFZHQZPJCZOLNL-JKSUJKDBSA-N 1 0 327.388 1.227 10 30 EDEERO CCc1noc([C@H](C)N2CC[NH+](CCC(=O)N(C)CCC#N)CC2)n1 ZINC000131516107 442373644 /nfs/dbraw/zinc/37/36/44/442373644.db2.gz MAOPRHYTUKEQLN-AWEZNQCLSA-N 1 0 348.451 1.073 10 30 EDEERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)NCc1ccc(OCC#N)cc1 ZINC000172261912 442432188 /nfs/dbraw/zinc/43/21/88/442432188.db2.gz HLVXVBSHAUYWIU-GOEBONIOSA-N 1 0 328.416 1.967 10 30 EDEERO C[C@@H](C#N)CNC(=O)N1CCN(c2ccc(C[NH+](C)C)cn2)CC1 ZINC000182779170 442823419 /nfs/dbraw/zinc/82/34/19/442823419.db2.gz GSOJENRQFCKHJP-AWEZNQCLSA-N 1 0 330.436 1.134 10 30 EDEERO C=CCNC(=O)NC(=O)CN1CCC[C@H](c2nc(CC)cs2)C1 ZINC000195381570 443014439 /nfs/dbraw/zinc/01/44/39/443014439.db2.gz BKBKEXDMGBTZGP-LBPRGKRZSA-N 1 0 336.461 1.897 10 30 EDEERO Cc1cc(NC(=O)[C@@H]2C[N@@H+](C)C[C@H]2C(F)(F)F)nn1CCC#N ZINC000299741496 444130486 /nfs/dbraw/zinc/13/04/86/444130486.db2.gz FHXQUWJQWJGUCY-GHMZBOCLSA-N 1 0 329.326 1.784 10 30 EDEERO C=C(Br)CNS(=O)(=O)c1ccc(CC[NH3+])s1 ZINC000168341482 526429338 /nfs/dbraw/zinc/42/93/38/526429338.db2.gz NAVMEPSEGALXQV-UHFFFAOYSA-N 1 0 325.253 1.436 10 30 EDEERO CCOc1ccc(C#N)cc1NC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000056802372 138151877 /nfs/dbraw/zinc/15/18/77/138151877.db2.gz FBIHNPBKWXDIJZ-OAHLLOKOSA-N 1 0 346.431 1.925 10 30 EDEERO CCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H]1CCC[N@H+](CC)C1 ZINC000067377507 201159427 /nfs/dbraw/zinc/15/94/27/201159427.db2.gz PLYYKVKPLOHSCN-CQSZACIVSA-N 1 0 344.415 1.496 10 30 EDEERO C[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000105871481 204175510 /nfs/dbraw/zinc/17/55/10/204175510.db2.gz AQSNMZASXCJMPA-ZWNOBZJWSA-N 1 0 344.806 1.735 10 30 EDEERO C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H]1[NH+](C)C ZINC000227306479 139022494 /nfs/dbraw/zinc/02/24/94/139022494.db2.gz VFOQMPRTNGHOMA-GWCFXTLKSA-N 1 0 327.837 1.782 10 30 EDEERO Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc([C@@H]2C[NH2+]CCN2C)no1 ZINC000263252629 139331148 /nfs/dbraw/zinc/33/11/48/139331148.db2.gz QBWRRIWAAPVDLL-AWEZNQCLSA-N 1 0 342.403 1.020 10 30 EDEERO CC[C@@H](O)C[NH+]1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000118859004 280208492 /nfs/dbraw/zinc/20/84/92/280208492.db2.gz XOWKZSGSYKIPST-RHSMWYFYSA-N 1 0 330.432 1.274 10 30 EDEERO C[C@H]([NH2+][C@@H](C)c1ccc(S(C)(=O)=O)cc1)C(=O)N(C)CCC#N ZINC000122541504 441853704 /nfs/dbraw/zinc/85/37/04/441853704.db2.gz CXNJRCZWLHMNEO-STQMWFEESA-N 1 0 337.445 1.501 10 30 EDEERO C#CCCCCC(=O)N1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000119813380 441957598 /nfs/dbraw/zinc/95/75/98/441957598.db2.gz RQJHEHGPLUUHJJ-GOSISDBHSA-N 1 0 335.492 1.433 10 30 EDEERO C=C(C)COCCNC(=O)N1CCCN(Cc2cnn(C)c2)CC1 ZINC000151529505 442079061 /nfs/dbraw/zinc/07/90/61/442079061.db2.gz KCFHETVAFBKTNJ-UHFFFAOYSA-N 1 0 335.452 1.230 10 30 EDEERO C=CCOc1cccc(NC(=O)C(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)c1 ZINC000190080226 443054457 /nfs/dbraw/zinc/05/44/57/443054457.db2.gz RWXXCOUTQHRFHD-GDBMZVCRSA-N 1 0 343.427 1.885 10 30 EDEERO N#Cc1cc(F)c(N2CCO[C@@H]3C[NH2+]C[C@@H]32)cc1Br ZINC000596014635 449316849 /nfs/dbraw/zinc/31/68/49/449316849.db2.gz SZIMWFPDHKQBDE-QWHCGFSZSA-N 1 0 326.169 1.637 10 30 EDEERO C[NH+]=C(NCc1ccc(Cl)s1)N1CC[C@@H](N2CCOCC2)C1 ZINC000175520668 526382893 /nfs/dbraw/zinc/38/28/93/526382893.db2.gz OKQPTZCOZMHITF-GFCCVEGCSA-N 1 0 342.896 1.883 10 30 EDEERO CC[C@@H]1CN(C(=O)C#Cc2ccc3c(c2)OCO3)CC[N@@H+]1C[C@H](C)O ZINC000246302499 535825133 /nfs/dbraw/zinc/82/51/33/535825133.db2.gz CBRMFKBMICNLCG-GOEBONIOSA-N 1 0 344.411 1.070 10 30 EDEERO CC[NH+]=C(NC[C@@H]1CN(C)CCO1)N1CCS[C@H](C(C)C)C1 ZINC000153755643 696047872 /nfs/dbraw/zinc/04/78/72/696047872.db2.gz VFETYIMPCXTYCM-CABCVRRESA-N 1 0 328.526 1.356 10 30 EDEERO 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Cn1cnnc1C[C@]1(O)CCC[N@H+](CCOc2ccccc2C#N)C1 ZINC000888077213 590932249 /nfs/dbraw/zinc/93/22/49/590932249.db2.gz SOINCCUCBNQUDE-GOSISDBHSA-N 1 0 341.415 1.135 10 30 EDEERO C[C@@H]([NH2+]C[C@@H](O)c1ccc(C#N)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000126644675 597547164 /nfs/dbraw/zinc/54/71/64/597547164.db2.gz KREAWEUSXJBBJD-SJKOYZFVSA-N 1 0 345.424 1.590 10 30 EDEERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000173726431 529408488 /nfs/dbraw/zinc/40/84/88/529408488.db2.gz RKYBNGGWUGYDIP-ZIAGYGMSSA-N 1 0 337.420 1.945 10 30 EDEERO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195319074 139013905 /nfs/dbraw/zinc/01/39/05/139013905.db2.gz MLKQQHAJGBXDRX-CQSZACIVSA-N 1 0 328.416 1.103 10 30 EDEERO CC[C@H]1CN(CCC(=O)Nc2ccccc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000246956135 139128437 /nfs/dbraw/zinc/12/84/37/139128437.db2.gz BMPMWHVCJWAKBR-RDJZCZTQSA-N 1 0 344.459 1.664 10 30 EDEERO C[NH+]=C(NCc1ccoc1)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000263109249 249327001 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EDEERO C[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H](C[NH3+])C1 ZINC000235355679 139026197 /nfs/dbraw/zinc/02/61/97/139026197.db2.gz FPNBYGNNNNVLNP-ZYHUDNBSSA-N 1 0 327.837 1.960 10 30 EDEERO CC[C@@H]1CN(CCOc2ccc(C#N)cc2OC)CC[N@@H+]1C[C@H](C)O ZINC000247087798 139135138 /nfs/dbraw/zinc/13/51/38/139135138.db2.gz UFQHQNNSUAHSAO-DOTOQJQBSA-N 1 0 347.459 1.723 10 30 EDEERO CC[C@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CC[N@@H+]1CCOC ZINC000247112526 139136216 /nfs/dbraw/zinc/13/62/16/139136216.db2.gz IZNNTKVGLUPFQJ-ZWKOTPCHSA-N 1 0 347.459 1.341 10 30 EDEERO C=CCc1ccc(OCc2nc([C@@H]3C[NH2+]CCN3C)no2)c(OC)c1 ZINC000263254451 249328369 /nfs/dbraw/zinc/32/83/69/249328369.db2.gz QJXBEFITEYUPIR-AWEZNQCLSA-N 1 0 344.415 1.962 10 30 EDEERO CCc1nc2n(n1)C[C@@H]([NH2+][C@@H](C)C(=O)Nc1cccc(C#N)c1)CC2 ZINC000105872631 441301860 /nfs/dbraw/zinc/30/18/60/441301860.db2.gz LWJHMJXPYQNVBA-WFASDCNBSA-N 1 0 338.415 1.644 10 30 EDEERO C[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000163252143 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OCOLJYKFBZXRIJ-WBVHZDCISA-N 1 0 344.459 1.928 10 30 EDEERO N#Cc1cc(I)c(OCC[NH3+])c([N+](=O)[O-])c1 ZINC000069641090 215512392 /nfs/dbraw/zinc/51/23/92/215512392.db2.gz UTGWLDKVEKRPJL-UHFFFAOYSA-N 1 0 333.085 1.409 10 30 EDEERO C[C@@H]([NH3+])Cc1cc(Br)ccc1OCC(=O)NCC#N ZINC000037725209 213162652 /nfs/dbraw/zinc/16/26/52/213162652.db2.gz GGWXHIGCCLRGIP-SECBINFHSA-N 1 0 326.194 1.357 10 30 EDEERO C=CCC[C@@H](CN(C)CC[NH+](C)C)Oc1ncc(F)c(N(C)C)n1 ZINC000072428853 216221227 /nfs/dbraw/zinc/22/12/27/216221227.db2.gz PJWUUDGYXSGLGG-AWEZNQCLSA-N 1 0 339.459 1.889 10 30 EDEERO Cc1cccc(NC(=O)C(=O)N[C@H]2C[N@H+](C(C)C)C[C@H]2C)c1C#N ZINC000246376575 139105996 /nfs/dbraw/zinc/10/59/96/139105996.db2.gz JMRSNVMUBFABAX-CJNGLKHVSA-N 1 0 328.416 1.650 10 30 EDEERO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000247558060 249317714 /nfs/dbraw/zinc/31/77/14/249317714.db2.gz QMSMWICGVGFECH-XIRDDKMYSA-N 1 0 345.443 1.975 10 30 EDEERO C[NH+]=C(NCc1cc(F)cc(F)c1)NC[C@@H]1CCc2nnc(C)n2C1 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C#CCNC(=O)[C@@H](C)Oc1c(C)cc(Br)cc1CC[NH3+] ZINC000167065544 527023690 /nfs/dbraw/zinc/02/36/90/527023690.db2.gz MYHZFTKAKNOLRL-LLVKDONJSA-N 1 0 339.233 1.775 10 30 EDEERO C=CCNC(=O)c1ccc(N2CC[N@H+](C[C@H](C)O)[C@@H](CC)C2)nc1 ZINC000246215539 249306633 /nfs/dbraw/zinc/30/66/33/249306633.db2.gz PNEUFOMOKGLWMO-HOCLYGCPSA-N 1 0 332.448 1.279 10 30 EDEERO C[NH+]=C(NCc1nnc2ccccn21)N[C@@H]1CCN(c2ccccc2)C1 ZINC000262786519 249323713 /nfs/dbraw/zinc/32/37/13/249323713.db2.gz MPDLTLHKNWMXDY-OAHLLOKOSA-N 1 0 349.442 1.673 10 30 EDEERO COCCN1CC[C@@]2(C[N@H+](Cc3cccc(C#N)c3)C[C@@H]2C)C1=O ZINC000247832789 257678276 /nfs/dbraw/zinc/67/82/76/257678276.db2.gz IABXLILKFJLFGA-KXBFYZLASA-N 1 0 327.428 1.875 10 30 EDEERO Cc1cc(Br)cc(C[C@@H](C)[NH3+])c1OCC(=O)NCC#N ZINC000167102777 226179908 /nfs/dbraw/zinc/17/99/08/226179908.db2.gz LSXUGEUEFSKROI-SNVBAGLBSA-N 1 0 340.221 1.666 10 30 EDEERO CC[C@H]1CN(CCC(=O)Nc2cccc(C#N)c2)CC[N@@H+]1CCOC ZINC000105836666 441288871 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