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(NS(=O)(=O)c2ccccc2C#N)cc1Cl ZINC000036962604 398554338 /nfs/dbraw/zinc/55/43/38/398554338.db2.gz LRTHLLIORLSNMZ-UHFFFAOYSA-N 0 1 317.757 2.884 10 30 DFEEMN CCCCCCCSC(=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000059568498 399110690 /nfs/dbraw/zinc/11/06/90/399110690.db2.gz GLOXECCUABJWDC-LLVKDONJSA-N 0 1 307.506 2.875 10 30 DFEEMN CCOC(=O)C(Br)=NNc1ccc(F)cc1F ZINC000016158827 182036100 /nfs/dbraw/zinc/03/61/00/182036100.db2.gz DMRIDXGDMAOOMY-OQLLNIDSSA-N 0 1 307.094 2.648 10 30 DFEEMN CC(C)(C)OC(=O)NCCN1CC[C@H](c2cccc(C#N)c2)C1 ZINC000616613171 399490387 /nfs/dbraw/zinc/49/03/87/399490387.db2.gz YZXJVDXIYSCRQR-INIZCTEOSA-N 0 1 315.417 2.872 10 30 DFEEMN CCOC(=O)Cc1c(C#N)ccc(SC(F)(F)F)c1O ZINC000575392392 430082020 /nfs/dbraw/zinc/08/20/20/430082020.db2.gz XXOMRDZXISYUIC-UHFFFAOYSA-N 0 1 305.277 2.981 10 30 DFEEMN N#C[C@H]1CN(CC23CCC(CC2)C3)C[C@@]12c1ccccc1NC2=O ZINC000333711597 336208659 /nfs/dbraw/zinc/20/86/59/336208659.db2.gz PYARFLYHJRHZIL-HMZDGZNZSA-N 0 1 321.424 2.912 10 30 DFEEMN Cc1cnc(C2CCC2)n1CCNC(=O)c1cccc(C#N)c1 ZINC000575555462 430084820 /nfs/dbraw/zinc/08/48/20/430084820.db2.gz NCWONJUWADSKJC-UHFFFAOYSA-N 0 1 308.385 2.761 10 30 DFEEMN COc1ccc2ncc(C(=O)Nc3ccccc3C#N)c(O)c2c1 ZINC000039962770 183025232 /nfs/dbraw/zinc/02/52/32/183025232.db2.gz ROFHNRDHLVFDIX-UHFFFAOYSA-N 0 1 319.320 2.661 10 30 DFEEMN FC(F)c1n[nH]c(=S)n1N=Cc1c[nH]nc1-c1ccccc1 ZINC000254486977 427222584 /nfs/dbraw/zinc/22/25/84/427222584.db2.gz VLSTUNSDTUQZQS-UHFFFAOYSA-N 0 1 320.328 2.777 10 30 DFEEMN N#Cc1c(O)cc(I)cc1Br ZINC000575690421 430092741 /nfs/dbraw/zinc/09/27/41/430092741.db2.gz OEEOGVTVOMJVKO-UHFFFAOYSA-N 0 1 323.915 2.631 10 30 DFEEMN N#Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000083434139 192371207 /nfs/dbraw/zinc/37/12/07/192371207.db2.gz ZFPHKLGCLFMQQD-ZWKOTPCHSA-N 0 1 306.365 2.858 10 30 DFEEMN C#CC[C@@H](N)c1nc2cccc(C)c2c(=O)n1-c1ccccc1 ZINC000113649542 398740726 /nfs/dbraw/zinc/74/07/26/398740726.db2.gz CKMVNSMILBEBSA-OAHLLOKOSA-N 0 1 303.365 2.717 10 30 DFEEMN CC1=C2C=C3C(=O)c4ccc(O)cc4C(=O)[C@@]3(O)C(C)=C2CC1 ZINC000005766594 181282103 /nfs/dbraw/zinc/28/21/03/181282103.db2.gz KPVZBJKXSXYQCW-LJQANCHMSA-N 0 1 308.333 2.869 10 30 DFEEMN COc1c(Br)cc(CC#N)c(O)c1Br ZINC000022004759 182303925 /nfs/dbraw/zinc/30/39/25/182303925.db2.gz RYKWNSCSQSDNAM-UHFFFAOYSA-N 0 1 320.968 2.992 10 30 DFEEMN CC(C)(C)OC(=O)NCCN1CC[C@@H](c2cccc(C#N)c2)C1 ZINC000616628112 399491349 /nfs/dbraw/zinc/49/13/49/399491349.db2.gz YZXJVDXIYSCRQR-MRXNPFEDSA-N 0 1 315.417 2.872 10 30 DFEEMN CCOC(=O)C(Br)=NNc1ccc(F)cc1F ZINC000255003875 427233816 /nfs/dbraw/zinc/23/38/16/427233816.db2.gz DMRIDXGDMAOOMY-UHFFFAOYSA-N 0 1 307.094 2.648 10 30 DFEEMN O=C(Nc1cnn(C(F)F)c1)[C@H]1CCCN1C1CCOCC1 ZINC000329763011 336079098 /nfs/dbraw/zinc/07/90/98/336079098.db2.gz TZRUPAOZZZQTKU-GFCCVEGCSA-N 0 1 314.336 2.510 10 30 DFEEMN Cc1nccc([NH+]=C([O-])N2CCC[C@@H](c3nccs3)C2)n1 ZINC000330096853 336113214 /nfs/dbraw/zinc/11/32/14/336113214.db2.gz AALILACOZUMCPW-LLVKDONJSA-N 0 1 303.391 2.667 10 30 DFEEMN O=C(N[C@@H]1CCCc2cn[nH]c21)c1ncoc1[C@H]1CCCO1 ZINC000330134340 336116772 /nfs/dbraw/zinc/11/67/72/336116772.db2.gz RWSKQPPQSJRZEE-GHMZBOCLSA-N 0 1 302.334 2.631 10 30 DFEEMN COc1cc(O)c(C(=O)/C=C/[C@H]2C=CC(OC)=CC2)c(O)c1 ZINC000140603983 398890891 /nfs/dbraw/zinc/89/08/91/398890891.db2.gz ACZWGLRXRSHWST-BWNDKRECSA-N 0 1 302.326 2.952 10 30 DFEEMN CCN(Cc1ccc(Br)s1)C[C@H](C)/C(N)=N/O ZINC000042445100 183271220 /nfs/dbraw/zinc/27/12/20/183271220.db2.gz KEFPIMXBIYSQHZ-QMMMGPOBSA-N 0 1 320.256 2.715 10 30 DFEEMN CC1(C)C(C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnc2)C1(C)C ZINC000330007586 336105290 /nfs/dbraw/zinc/10/52/90/336105290.db2.gz DRQVKTHVMUWMBT-ZDUSSCGKSA-N 0 1 304.438 2.944 10 30 DFEEMN N#C[C@@H]1CN(CC23CCC(CC2)C3)C[C@@]12c1ccccc1NC2=O ZINC000333711600 336208682 /nfs/dbraw/zinc/20/86/82/336208682.db2.gz PYARFLYHJRHZIL-WQZMYJITSA-N 0 1 321.424 2.912 10 30 DFEEMN N#Cc1cc(Br)cc2[nH]nc(Br)c21 ZINC000014986299 283086657 /nfs/dbraw/zinc/08/66/57/283086657.db2.gz YIQRVLQAWVCMLO-UHFFFAOYSA-N 0 1 300.941 2.960 10 30 DFEEMN COc1ccc(C=C(C(N)=NO)c2nc3ccccc3[nH]2)cc1 ZINC000040169884 183043374 /nfs/dbraw/zinc/04/33/74/183043374.db2.gz VJUMGGNDURNWSG-JLHYYAGUSA-N 0 1 308.341 2.859 10 30 DFEEMN CC(C)N(CC/C(N)=N/O)Cc1ccc(Br)s1 ZINC000042529012 183280978 /nfs/dbraw/zinc/28/09/78/183280978.db2.gz URMVYKJZEAOUDN-UHFFFAOYSA-N 0 1 320.256 2.858 10 30 DFEEMN N#Cc1cccc(CN2CCC([C@@H](O)c3ccccn3)CC2)c1 ZINC000065288609 184323318 /nfs/dbraw/zinc/32/33/18/184323318.db2.gz BADJWZMGTYZDLV-LJQANCHMSA-N 0 1 307.397 2.899 10 30 DFEEMN CCOC(=O)C(Br)=NNc1ccc(F)cc1F ZINC000000160902 425540539 /nfs/dbraw/zinc/54/05/39/425540539.db2.gz DMRIDXGDMAOOMY-DHDCSXOGSA-N 0 1 307.094 2.648 10 30 DFEEMN C=CCN(C[C@@H](C)O)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000248341480 426990349 /nfs/dbraw/zinc/99/03/49/426990349.db2.gz ZGJVNCWXLWTILY-IUODEOHRSA-N 0 1 308.809 2.702 10 30 DFEEMN N#Cc1cc(O)cc(I)c1Br ZINC000575690536 430093431 /nfs/dbraw/zinc/09/34/31/430093431.db2.gz VRITYSNJOUTKPQ-UHFFFAOYSA-N 0 1 323.915 2.631 10 30 DFEEMN Cc1nc(CN(C)C(=O)N[C@@H]2CCCc3cn[nH]c32)cs1 ZINC000330148046 336118111 /nfs/dbraw/zinc/11/81/11/336118111.db2.gz UMPBOWHPYOZFIP-GFCCVEGCSA-N 0 1 305.407 2.598 10 30 DFEEMN CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccnc1 ZINC000225404308 398348086 /nfs/dbraw/zinc/34/80/86/398348086.db2.gz QVDFZVRHAJDBAV-GFCCVEGCSA-N 0 1 310.468 2.751 10 30 DFEEMN N#Cc1cccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2C(=O)[O-])c1 ZINC000083434140 192370607 /nfs/dbraw/zinc/37/06/07/192370607.db2.gz XBNWUQVYYOLSGF-ZWKOTPCHSA-N 0 1 306.365 2.858 10 30 DFEEMN CC1=C2C=C3C(=O)c4ccc(O)cc4C(=O)[C@]3(O)C(C)=C2CC1 ZINC000005766591 181282185 /nfs/dbraw/zinc/28/21/85/181282185.db2.gz KPVZBJKXSXYQCW-IBGZPJMESA-N 0 1 308.333 2.869 10 30 DFEEMN COc1cccc2c(O)c(C(=O)Nc3ccccc3C#N)cnc12 ZINC000039962861 183025215 /nfs/dbraw/zinc/02/52/15/183025215.db2.gz LAJPHYKACYHKAN-UHFFFAOYSA-N 0 1 319.320 2.661 10 30 DFEEMN CCOc1ccc(C=Nn2c(=S)[nH]nc2C(F)(F)F)cc1 ZINC000027788919 520856883 /nfs/dbraw/zinc/85/68/83/520856883.db2.gz MTUUWCVCPIPOTB-FRKPEAEDSA-N 0 1 316.308 2.867 10 30 DFEEMN C=C(Br)CNc1c(N)cncc1Br ZINC000236371726 398361599 /nfs/dbraw/zinc/36/15/99/398361599.db2.gz PWTBRKORADIZAZ-UHFFFAOYSA-N 0 1 306.989 2.747 10 30 DFEEMN CC(C)(C)OC(=O)N1C[C@H](C=O)[C@@H](c2nccc3[nH]ccc32)C1 ZINC000089220760 426283538 /nfs/dbraw/zinc/28/35/38/426283538.db2.gz FQFVAIHJKVMBEF-YPMHNXCESA-N 0 1 315.373 2.712 10 30 DFEEMN CCOC(=O)Cc1ccc(C#N)c(O)c1SC(F)(F)F ZINC000575392315 430081886 /nfs/dbraw/zinc/08/18/86/430081886.db2.gz RZNVSYGYBLKUGG-UHFFFAOYSA-N 0 1 305.277 2.981 10 30 DFEEMN Cc1cnc(C)n1C[C@H]1CCN(C(=O)c2cccc(C#N)c2)C1 ZINC000575556914 430084793 /nfs/dbraw/zinc/08/47/93/430084793.db2.gz DVNVGVQCKPCRJN-INIZCTEOSA-N 0 1 308.385 2.534 10 30 DFEEMN O=C(N[C@H]1COc2ccccc21)N1CCC(c2cnc[nH]2)CC1 ZINC000330309880 336146439 /nfs/dbraw/zinc/14/64/39/336146439.db2.gz NBWHWBQIKXBRSE-HNNXBMFYSA-N 0 1 312.373 2.637 10 30 DFEEMN C=CCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccnc1 ZINC000225408033 398348262 /nfs/dbraw/zinc/34/82/62/398348262.db2.gz OCRVTUZANJVVTM-GFCCVEGCSA-N 0 1 308.452 2.527 10 30 DFEEMN N#Cc1ccc(NC(=O)c2cnc3c(F)cccc3c2O)cc1 ZINC000041055702 183160191 /nfs/dbraw/zinc/16/01/91/183160191.db2.gz WACMVTVZKXLWJF-UHFFFAOYSA-N 0 1 307.284 2.791 10 30 DFEEMN N#Cc1c(O)cc(Br)cc1I ZINC000575690556 430093469 /nfs/dbraw/zinc/09/34/69/430093469.db2.gz WUPTYEDVKDPLPY-UHFFFAOYSA-N 0 1 323.915 2.631 10 30 DFEEMN N#Cc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1F ZINC000071248618 398611046 /nfs/dbraw/zinc/61/10/46/398611046.db2.gz FVXVDJIRQJRVEZ-UHFFFAOYSA-N 0 1 311.725 2.547 10 30 DFEEMN CCN(Cc1ccc(Br)s1)C[C@@H](C)/C(N)=N/O ZINC000042445098 183270866 /nfs/dbraw/zinc/27/08/66/183270866.db2.gz KEFPIMXBIYSQHZ-MRVPVSSYSA-N 0 1 320.256 2.715 10 30 DFEEMN N#C[C@H]1CN(CC23CCC(CC2)C3)C[C@]12c1ccccc1NC2=O ZINC000333711599 336208662 /nfs/dbraw/zinc/20/86/62/336208662.db2.gz PYARFLYHJRHZIL-VDOJBYNZSA-N 0 1 321.424 2.912 10 30 DFEEMN CC(C)(C)OC(=O)N1C[C@H](c2nccc3[nH]ccc32)[C@H](C=O)C1 ZINC000089220761 426283667 /nfs/dbraw/zinc/28/36/67/426283667.db2.gz FQFVAIHJKVMBEF-AAEUAGOBSA-N 0 1 315.373 2.712 10 30 DFEEMN O=C(NCCc1ccncc1)N1CCC[C@H](c2nccs2)C1 ZINC000330013626 336106024 /nfs/dbraw/zinc/10/60/24/336106024.db2.gz MHGDVHKLSITVGP-AWEZNQCLSA-N 0 1 316.430 2.874 10 30 DFEEMN O=C(N[C@@H]1CCCc2cn[nH]c21)c1ncoc1[C@@H]1CCCO1 ZINC000330134341 336116703 /nfs/dbraw/zinc/11/67/03/336116703.db2.gz RWSKQPPQSJRZEE-MNOVXSKESA-N 0 1 302.334 2.631 10 30 DFEEMN N#Cc1cc(Br)c(I)cc1O ZINC000575690562 430092914 /nfs/dbraw/zinc/09/29/14/430092914.db2.gz XCXPERNOGDHVPQ-UHFFFAOYSA-N 0 1 323.915 2.631 10 30 DFEEMN N#Cc1c(O)ccc(Br)c1I ZINC000575690472 430092989 /nfs/dbraw/zinc/09/29/89/430092989.db2.gz RLFLEPLUEIDEFN-UHFFFAOYSA-N 0 1 323.915 2.631 10 30 DFEEMN C[C@H](C(=O)NCc1nc(C(F)(F)F)n[n-]1)[NH+]1CCCCCC1 ZINC000330081639 336112092 /nfs/dbraw/zinc/11/20/92/336112092.db2.gz AHVWVPHVIDYIHE-SECBINFHSA-N 0 1 319.331 2.545 10 30 DFEEMN [O-]C(N[C@@H]1CCCSC1)=[NH+][C@@H]1CCCC[C@@H]1n1cccn1 ZINC000330135974 336116868 /nfs/dbraw/zinc/11/68/68/336116868.db2.gz TUNGNYCNKIMZHN-MCIONIFRSA-N 0 1 308.451 2.766 10 30 DFEEMN [O-]C(N[C@@H]1CCCC[C@@H]1n1cccn1)=[NH+][C@@H]1CCCSC1 ZINC000330135974 336116869 /nfs/dbraw/zinc/11/68/69/336116869.db2.gz TUNGNYCNKIMZHN-MCIONIFRSA-N 0 1 308.451 2.766 10 30 DFEEMN C=CCNCc1cc(Cl)ccc1OCC(=O)NC(C)(C)C ZINC000020873492 182250895 /nfs/dbraw/zinc/25/08/95/182250895.db2.gz HGYYHRHDJAQTTO-UHFFFAOYSA-N 0 1 310.825 2.909 10 30 DFEEMN C=CCNc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-] ZINC000040599051 183108122 /nfs/dbraw/zinc/10/81/22/183108122.db2.gz HGMAGYINODAILG-UHFFFAOYSA-N 0 1 306.713 2.775 10 30 DFEEMN C#CC(C)(C)NCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 ZINC000584590892 337373466 /nfs/dbraw/zinc/37/34/66/337373466.db2.gz NEZKCTXNJYSOTL-UHFFFAOYSA-N 0 1 320.392 2.858 10 30 DFEEMN C=CCSc1nc2ccccc2n1CN1CCN(C)CC1 ZINC000022878529 398421615 /nfs/dbraw/zinc/42/16/15/398421615.db2.gz QQSVOKDZDFSKOQ-UHFFFAOYSA-N 0 1 302.447 2.519 10 30 DFEEMN N#Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2C(=O)[O-])cc1 ZINC000083434141 192370783 /nfs/dbraw/zinc/37/07/83/192370783.db2.gz HXMURTACIZLHLQ-ZWKOTPCHSA-N 0 1 306.365 2.858 10 30 DFEEMN COc1cc(O)c(C(=O)/C=C/[C@@H]2C=CC(OC)=CC2)c(O)c1 ZINC000140604274 398891353 /nfs/dbraw/zinc/89/13/53/398891353.db2.gz ACZWGLRXRSHWST-AYLMVEPYSA-N 0 1 302.326 2.952 10 30 DFEEMN N#Cc1ccc(C(=O)N2CCc3nc[nH]c3C23CCCC3)cc1 ZINC000065293169 184323707 /nfs/dbraw/zinc/32/37/07/184323707.db2.gz QBVUROMMSQGPNF-UHFFFAOYSA-N 0 1 306.369 2.749 10 30 DFEEMN FC(F)Oc1ccc(C=Nn2c(=S)[nH]nc2C(F)F)cc1 ZINC000254393254 427218952 /nfs/dbraw/zinc/21/89/52/427218952.db2.gz BCXCEXHGKHHBIA-UHFFFAOYSA-N 0 1 320.271 2.988 10 30 DFEEMN O=C(NCCc1ccncc1)N1CCC[C@@H](c2nccs2)C1 ZINC000330013627 336105967 /nfs/dbraw/zinc/10/59/67/336105967.db2.gz MHGDVHKLSITVGP-CQSZACIVSA-N 0 1 316.430 2.874 10 30 DFEEMN CC(=O)N1CCC[C@@H](c2[nH]ncc2Oc2ccc(C#N)cc2)C1 ZINC000584599084 337370631 /nfs/dbraw/zinc/37/06/31/337370631.db2.gz LANBSSUAZUWBJO-CQSZACIVSA-N 0 1 310.357 2.800 10 30 DFEEMN CC(C)(C)OC(=O)NCCN1CC[C@@H](c2ccccc2C#N)C1 ZINC000616626064 399491664 /nfs/dbraw/zinc/49/16/64/399491664.db2.gz QERNVOIXFDOMTO-OAHLLOKOSA-N 0 1 315.417 2.872 10 30 DFEEMN O=C(N[C@@H]1CCCc2cn[nH]c21)c1cccc2c1OCC(=O)N2 ZINC000330151676 336118397 /nfs/dbraw/zinc/11/83/97/336118397.db2.gz LNZIUZAEWJKFHY-LLVKDONJSA-N 0 1 312.329 2.772 10 30 DFEEMN CC1(C)C(C[NH+]=C([O-])N2CCC[C@@H]2Cn2ccnc2)C1(C)C ZINC000330007585 336105132 /nfs/dbraw/zinc/10/51/32/336105132.db2.gz DRQVKTHVMUWMBT-CYBMUJFWSA-N 0 1 304.438 2.944 10 30 DFEEMN CCOC(=O)Cc1cc(O)c(SC(F)(F)F)cc1C#N ZINC000575392327 430081647 /nfs/dbraw/zinc/08/16/47/430081647.db2.gz SKGJFYWWZOWWSJ-UHFFFAOYSA-N 0 1 305.277 2.981 10 30 DFEEMN O=C(N[C@H]1CCCc2cn[nH]c21)c1cccc2c1OCC(=O)N2 ZINC000330151677 336118461 /nfs/dbraw/zinc/11/84/61/336118461.db2.gz 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