smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)c1 ZINC000005442622 204208412 /nfs/dbraw/zinc/20/84/12/204208412.db2.gz BSIUMWSPPTXJAV-PGMHBOJBSA-N 0 2 351.435 2.561 50 30 FFEALN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000013893824 204557479 /nfs/dbraw/zinc/55/74/79/204557479.db2.gz NYYRGTLYEPFZPJ-HNNXBMFYSA-N 0 2 355.419 2.943 50 30 FFEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000013893824 204557484 /nfs/dbraw/zinc/55/74/84/204557484.db2.gz NYYRGTLYEPFZPJ-HNNXBMFYSA-N 0 2 355.419 2.943 50 30 FFEALN O=C(NS(=O)(=O)c1cccnc1)[C@@H]1COc2ccc(Cl)cc2C1 ZINC000042322173 205095290 /nfs/dbraw/zinc/09/52/90/205095290.db2.gz MWKAZZAMSNEBAY-NSHDSACASA-N 0 2 352.799 2.632 50 30 FFEALN Cc1nn2c(nc(C(C)C)c2S(=O)(=O)Nc2ccc(C#N)cc2)s1 ZINC000065183953 205322463 /nfs/dbraw/zinc/32/24/63/205322463.db2.gz MWOHFVNXQGBFGU-UHFFFAOYSA-N 0 2 361.452 2.895 50 30 FFEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000847045 506237144 /nfs/dbraw/zinc/23/71/44/506237144.db2.gz XAKNGHUXWZKUJR-INIZCTEOSA-N 0 2 354.318 2.789 50 30 FFEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000000847049 506237483 /nfs/dbraw/zinc/23/74/83/506237483.db2.gz LKPMFOLFVGUQPA-INIZCTEOSA-N 0 2 354.318 2.789 50 30 FFEALN CCC/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC)c(Cl)c2)S1 ZINC000005870195 521658800 /nfs/dbraw/zinc/65/88/00/521658800.db2.gz HZYHIGNTANLWHX-LBPRGKRZSA-N 0 2 355.847 2.675 50 30 FFEALN CCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)S1 ZINC000005870195 521658806 /nfs/dbraw/zinc/65/88/06/521658806.db2.gz HZYHIGNTANLWHX-LBPRGKRZSA-N 0 2 355.847 2.675 50 30 FFEALN Cc1ccc2[nH]c3nc(N=NCc4cccc([N+](=O)[O-])c4O)nnc3c2c1 ZINC000036047041 205001541 /nfs/dbraw/zinc/00/15/41/205001541.db2.gz RWFDAONLDZXMPT-QGMBQPNBSA-N 0 2 363.337 2.874 50 30 FFEALN CC/N=C1/SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1CC ZINC000100867802 520205818 /nfs/dbraw/zinc/20/58/18/520205818.db2.gz UASCXDMRKLYMSO-NWLJZCLZSA-N 0 2 371.409 2.956 50 30 FFEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1CC ZINC000100867802 520205834 /nfs/dbraw/zinc/20/58/34/520205834.db2.gz UASCXDMRKLYMSO-NWLJZCLZSA-N 0 2 371.409 2.956 50 30 FFEALN COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)c3ccccc3)S2)cc1 ZINC000004304733 523442344 /nfs/dbraw/zinc/44/23/44/523442344.db2.gz IJLPBKPYUPZXPA-XNHPLOEXSA-N 0 2 367.430 2.890 50 30 FFEALN COc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccccc3)S2)cc1 ZINC000004304733 523442352 /nfs/dbraw/zinc/44/23/52/523442352.db2.gz IJLPBKPYUPZXPA-XNHPLOEXSA-N 0 2 367.430 2.890 50 30 FFEALN O=C(C[C@H]1S/C(=N\CCc2ccccc2)NC1=O)NCc1ccccc1 ZINC000021133442 527184587 /nfs/dbraw/zinc/18/45/87/527184587.db2.gz NMXFPANNIPEGNS-QGZVFWFLSA-N 0 2 367.474 2.523 50 30 FFEALN CC(=O)c1ccc(NC(=O)CC2SC(=NN=C3CCCC3)NC2=O)cc1 ZINC000005459440 506444685 /nfs/dbraw/zinc/44/46/85/506444685.db2.gz GDKBVSYURJQSJU-OAHLLOKOSA-N 0 2 372.450 2.735 50 30 FFEALN CC(=O)c1ccc(NC(=O)C[C@H]2SC(=NN=C3CCCC3)NC2=O)cc1 ZINC000005459440 506444696 /nfs/dbraw/zinc/44/46/96/506444696.db2.gz GDKBVSYURJQSJU-OAHLLOKOSA-N 0 2 372.450 2.735 50 30 FFEALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2s1 ZINC000015861946 507064425 /nfs/dbraw/zinc/06/44/25/507064425.db2.gz JFTCVXKFZXIFGD-UHFFFAOYSA-N 0 2 372.431 2.792 50 30 FFEALN C=CCN1C(=O)/C(=N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc21 ZINC000017264670 507119042 /nfs/dbraw/zinc/11/90/42/507119042.db2.gz DFWIKYAFNAQZKY-HPCQEULDSA-N 0 2 350.334 2.656 50 30 FFEALN COCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000102805028 508285452 /nfs/dbraw/zinc/28/54/52/508285452.db2.gz PEGCOXLRPHPLMA-GHNGSUTGSA-N 0 2 367.401 2.763 50 30 FFEALN Cc1ccc(C)c(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)c1 ZINC000252460109 509837480 /nfs/dbraw/zinc/83/74/80/509837480.db2.gz BSIUMWSPPTXJAV-UHFFFAOYSA-N 0 2 351.435 2.561 50 30 FFEALN Cc1cccc(NC(=O)CC2S/C(=N\N=C\c3ccco3)NC2=O)c1C ZINC000005101632 524606460 /nfs/dbraw/zinc/60/64/60/524606460.db2.gz FEROZLLBNBDNKI-GDXCHIGESA-N 0 2 370.434 2.847 50 30 FFEALN Cc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccco3)NC2=O)c1C ZINC000005101632 524606469 /nfs/dbraw/zinc/60/64/69/524606469.db2.gz FEROZLLBNBDNKI-GDXCHIGESA-N 0 2 370.434 2.847 50 30 FFEALN CC(=NNc1nc2ccccc2c(=O)n1O)c1ccc(Br)cc1 ZINC000009245727 204359950 /nfs/dbraw/zinc/35/99/50/204359950.db2.gz SVLKJWBVNIEMHE-VXLYETTFSA-N 0 2 373.210 2.654 50 30 FFEALN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1cc([N+](=O)[O-])ccc1O ZINC000018195900 220228057 /nfs/dbraw/zinc/22/80/57/220228057.db2.gz KOTZBTUZJONMSX-ZDUSSCGKSA-N 0 2 370.365 2.930 50 30 FFEALN C=CCn1c(=O)c2ccc(C(=O)N3C[C@@H]4CCC[C@H]4C3)cc2[nH]c1=S ZINC000153793830 206113502 /nfs/dbraw/zinc/11/35/02/206113502.db2.gz YWEOCTDKQCYDMJ-KBPBESRZSA-N 0 2 355.463 2.743 50 30 FFEALN N#Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)[nH]n2)cc1Cl ZINC000084350992 508275218 /nfs/dbraw/zinc/27/52/18/508275218.db2.gz YWUGISZCWFBJBH-UHFFFAOYSA-N 0 2 350.709 2.754 50 30 FFEALN CCn1c(=O)c2ccc(C(=O)Nc3cccc(C#N)c3)cc2[nH]c1=S ZINC000102712818 508282447 /nfs/dbraw/zinc/28/24/47/508282447.db2.gz NEXIKLDHYBHYLC-UHFFFAOYSA-N 0 2 350.403 2.829 50 30 FFEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000000847051 203956530 /nfs/dbraw/zinc/95/65/30/203956530.db2.gz XCMBISBNNFMGQY-SFHVURJKSA-N 0 2 369.373 2.898 50 30 biogenic FFEALN O=C(CC1S/C(=N/N=C/c2ccccc2)NC1=O)Nc1ccccc1 ZINC000005649878 204219306 /nfs/dbraw/zinc/21/93/06/204219306.db2.gz JECURSFHBDEZAI-UZUMKDMXSA-N 0 2 352.419 2.637 50 30 FFEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2)NC1=O)Nc1ccccc1 ZINC000005649878 204219310 /nfs/dbraw/zinc/21/93/10/204219310.db2.gz JECURSFHBDEZAI-UZUMKDMXSA-N 0 2 352.419 2.637 50 30 FFEALN N#Cc1c(=O)[nH]c(SCC(=O)N2CCCCCC2)nc1-c1ccccc1 ZINC000005238219 206193175 /nfs/dbraw/zinc/19/31/75/206193175.db2.gz FLHBQJWLJHIKHH-UHFFFAOYSA-N 0 2 368.462 2.803 50 30 FFEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)cc1OC ZINC000000707649 506230289 /nfs/dbraw/zinc/23/02/89/506230289.db2.gz YNQKNSBQNSTBBE-QGZVFWFLSA-N 0 2 354.362 2.588 50 30 FFEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccccc1F ZINC000001153999 506252398 /nfs/dbraw/zinc/25/23/98/506252398.db2.gz MLTBKXNVJIGXFF-HNNXBMFYSA-N 0 2 365.320 2.992 50 30 FFEALN CC/N=C1\SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1CC ZINC000016809809 507107389 /nfs/dbraw/zinc/10/73/89/507107389.db2.gz UASCXDMRKLYMSO-QCJHYCHESA-N 0 2 371.409 2.956 50 30 FFEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1CC ZINC000016809809 507107395 /nfs/dbraw/zinc/10/73/95/507107395.db2.gz UASCXDMRKLYMSO-QCJHYCHESA-N 0 2 371.409 2.956 50 30 FFEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102799358 508285216 /nfs/dbraw/zinc/28/52/16/508285216.db2.gz JBOIZCPXOWOVFY-GHNGSUTGSA-N 0 2 367.401 2.769 50 30 FFEALN N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(=O)[nH]c1SCC(N)=O ZINC000009364552 263361330 /nfs/dbraw/zinc/36/13/30/263361330.db2.gz YKYVBHZMALCGNW-UHFFFAOYSA-N 0 2 368.443 2.614 50 30 FFEALN N#Cc1c(=O)[nH]c(SCC(=O)NCc2ccco2)nc1-c1ccccc1 ZINC000000778721 506231564 /nfs/dbraw/zinc/23/15/64/506231564.db2.gz STUUDVFFOYUTEN-UHFFFAOYSA-N 0 2 366.402 2.722 50 30 FFEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)[C@H](C#N)C(=O)N3)C1 ZINC000253531320 524248293 /nfs/dbraw/zinc/24/82/93/524248293.db2.gz CIJLSRBESACKHW-SNPRPXQTSA-N 0 2 363.421 2.642 50 30 FFEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)C(C#N)C(=O)N3)C1 ZINC000253531320 524248303 /nfs/dbraw/zinc/24/83/03/524248303.db2.gz CIJLSRBESACKHW-SNPRPXQTSA-N 0 2 363.421 2.642 50 30 FFEALN O=C(CC1S/C(=N\Cc2ccccc2)NC1=O)Nc1ccccc1F ZINC000006344255 527184351 /nfs/dbraw/zinc/18/43/51/527184351.db2.gz OQRNWPKYBDQVAF-OAHLLOKOSA-N 0 2 357.410 2.942 50 30 FFEALN O=C(C[C@H]1S/C(=N\Cc2ccccc2)NC1=O)Nc1ccccc1F ZINC000006344255 527184356 /nfs/dbraw/zinc/18/43/56/527184356.db2.gz OQRNWPKYBDQVAF-OAHLLOKOSA-N 0 2 357.410 2.942 50 30 FFEALN O=C(CCC(=O)c1ccc(F)cc1F)NS(=O)(=O)c1cccnc1 ZINC000048533299 570957181 /nfs/dbraw/zinc/95/71/81/570957181.db2.gz TXUQMJKHTMOLQV-UHFFFAOYSA-N 0 2 354.334 2.668 50 30 FFEALN O=C(CC1S/C(=N/N=C/c2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000004794924 204164159 /nfs/dbraw/zinc/16/41/59/204164159.db2.gz GJQRRZPTVLCSAX-BBJIBYMTSA-N 0 2 370.409 2.776 50 30 FFEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000004794924 204164164 /nfs/dbraw/zinc/16/41/64/204164164.db2.gz GJQRRZPTVLCSAX-BBJIBYMTSA-N 0 2 370.409 2.776 50 30 FFEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1)C(C)C ZINC000005481646 204210397 /nfs/dbraw/zinc/21/03/97/204210397.db2.gz TVOGTZZDJQYQEY-RNDVCUHJSA-N 0 2 350.419 2.774 50 30 FFEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1)C(C)C ZINC000005481646 204210401 /nfs/dbraw/zinc/21/04/01/204210401.db2.gz TVOGTZZDJQYQEY-RNDVCUHJSA-N 0 2 350.419 2.774 50 30 FFEALN COc1ccc(-n2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)cc1 ZINC000005861931 204227814 /nfs/dbraw/zinc/22/78/14/204227814.db2.gz WAEVACLVTGIFHB-UHFFFAOYSA-N 0 2 364.332 2.793 50 30 FFEALN CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(C)cc2)[nH]c1=O ZINC000008217110 204322367 /nfs/dbraw/zinc/32/23/67/204322367.db2.gz KEKXBHBSPLNJQN-UHFFFAOYSA-N 0 2 356.403 2.707 50 30 FFEALN O=C(CC1S/C(=N/N=C/c2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000016115537 507073737 /nfs/dbraw/zinc/07/37/37/507073737.db2.gz GJQRRZPTVLCSAX-PZUDMAOCSA-N 0 2 370.409 2.776 50 30 FFEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000016115537 507073746 /nfs/dbraw/zinc/07/37/46/507073746.db2.gz GJQRRZPTVLCSAX-PZUDMAOCSA-N 0 2 370.409 2.776 50 30 FFEALN C/N=C1/SC(CC(=O)Nc2ccc(C)cc2Br)C(=O)N1C ZINC000016265633 507079454 /nfs/dbraw/zinc/07/94/54/507079454.db2.gz CUZVFNJLVMZFFE-QPQCVSCISA-N 0 2 370.272 2.646 50 30 FFEALN C/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2Br)C(=O)N1C ZINC000016265633 507079457 /nfs/dbraw/zinc/07/94/57/507079457.db2.gz CUZVFNJLVMZFFE-QPQCVSCISA-N 0 2 370.272 2.646 50 30 FFEALN CCC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC ZINC000100117012 508238497 /nfs/dbraw/zinc/23/84/97/508238497.db2.gz FFOIJJALOMHBBR-UHFFFAOYSA-N 0 2 358.181 2.639 50 30 FFEALN COc1ncnc(Sc2cc(Cl)c(C(C)=NO)cc2[N+](=O)[O-])c1N ZINC000252610040 509854267 /nfs/dbraw/zinc/85/42/67/509854267.db2.gz HYHOMGBRRLSKHT-UHFFFAOYSA-N 0 2 369.790 2.978 50 30 FFEALN Cc1cccc2c3nnc(N=NCc4cccc([N+](=O)[O-])c4O)nc3[nH]c21 ZINC000252620489 509854425 /nfs/dbraw/zinc/85/44/25/509854425.db2.gz MEYNKFZMMKSMPX-UHFFFAOYSA-N 0 2 363.337 2.874 50 30 FFEALN COC[C@H](C)/N=C1/NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000015353614 522543647 /nfs/dbraw/zinc/54/36/47/522543647.db2.gz BUAUMXNMBFNHSO-GWCFXTLKSA-N 0 2 369.874 2.600 50 30 FFEALN COC[C@H](C)/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000015353614 522543662 /nfs/dbraw/zinc/54/36/62/522543662.db2.gz BUAUMXNMBFNHSO-GWCFXTLKSA-N 0 2 369.874 2.600 50 30 FFEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000005480834 206196036 /nfs/dbraw/zinc/19/60/36/206196036.db2.gz LKJAEWSXYZUVGS-KRWDZBQOSA-N 0 2 353.330 2.610 50 30 FFEALN Cc1c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000033927095 506366431 /nfs/dbraw/zinc/36/64/31/506366431.db2.gz IGPPWHKZNFBRQL-YBFXNURJSA-N 0 2 352.350 2.849 50 30 FFEALN O=C(CC1S/C(=N\c2ccccn2)NC1=O)Nc1ccc(Cl)cc1 ZINC000012798252 506904840 /nfs/dbraw/zinc/90/48/40/506904840.db2.gz JNCZIKTXJZVFNZ-GFCCVEGCSA-N 0 2 360.826 2.983 50 30 FFEALN O=C(C[C@H]1S/C(=N\c2ccccn2)NC1=O)Nc1ccc(Cl)cc1 ZINC000012798252 506904845 /nfs/dbraw/zinc/90/48/45/506904845.db2.gz JNCZIKTXJZVFNZ-GFCCVEGCSA-N 0 2 360.826 2.983 50 30 FFEALN Cc1c(Cl)cccc1NN=C1C(=O)N(C(N)=S)N=C1c1ccccc1 ZINC000018286579 507148361 /nfs/dbraw/zinc/14/83/61/507148361.db2.gz MWJFPFKEKWZSFU-RCCKNPSSSA-N 0 2 371.853 2.906 50 30 FFEALN N#C[C@@H]1CCC[N@@H+](Cc2cc(-c3ccccn3)ccc2OCC(=O)[O-])C1 ZINC000097743618 508229662 /nfs/dbraw/zinc/22/96/62/508229662.db2.gz ZIZYYRRHCKHJCO-HNNXBMFYSA-N 0 2 351.406 2.948 50 30 FFEALN N#C[C@@H]1CCC[N@H+](Cc2cc(-c3ccccn3)ccc2OCC(=O)[O-])C1 ZINC000097743618 508229664 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