smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(-c2ccc(O)c(C#N)c2)c1 ZINC000065341302 187273987 /nfs/dbraw/zinc/27/39/87/187273987.db2.gz WXFYVISNRGYLNV-UHFFFAOYSA-N -1 0 220.231 2.803 20 30 BFEDRM C[C@H](CCC#N)Sc1nc(C2CC2)cc(=O)[nH]1 ZINC000195084434 347441643 /nfs/dbraw/zinc/44/16/43/347441643.db2.gz LVPJXKLPBKHMJQ-MRVPVSSYSA-N -1 0 249.339 2.844 20 30 BFEDRM Cc1[n-]n(CCC(C)(C)C)c(=O)c1CCC#N ZINC000601958377 349400887 /nfs/dbraw/zinc/40/08/87/349400887.db2.gz MZBPIQDYWXMGAA-LLVKDONJSA-N -1 0 235.331 2.561 20 30 BFEDRM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1CCC#N ZINC000603923416 350053981 /nfs/dbraw/zinc/05/39/81/350053981.db2.gz HUEGXXUGLPXSGO-ZDUSSCGKSA-N -1 0 241.294 2.638 20 30 BFEDRM Cc1[n-]n(-c2ccccc2C)c(=O)c1CCC#N ZINC000603923942 350054640 /nfs/dbraw/zinc/05/46/40/350054640.db2.gz SBULXXOMLLLKHM-LBPRGKRZSA-N -1 0 241.294 2.638 20 30 BFEDRM CC(C)CC(=O)[N-]S(=O)(=O)C1CCCCC1 ZINC000049513510 191071054 /nfs/dbraw/zinc/07/10/54/191071054.db2.gz FTZXFULYVMMRDR-UHFFFAOYSA-N -1 0 247.360 2.652 20 30 BFEDRM C=C(C)CN(C)C(=O)c1cc(Cl)ccc1O ZINC000163115238 350505634 /nfs/dbraw/zinc/50/56/34/350505634.db2.gz IEXHNAOZEADEDW-UHFFFAOYSA-N -1 0 239.702 2.694 20 30 BFEDRM CCCCCCCCS(=O)(=O)c1ncc[n-]1 ZINC000191048928 168654142 /nfs/dbraw/zinc/65/41/42/168654142.db2.gz DYBWQOMZAQAECM-UHFFFAOYSA-N -1 0 244.360 2.544 20 30 BFEDRM C=CCCC/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000280371103 351841850 /nfs/dbraw/zinc/84/18/50/351841850.db2.gz CQOUGRSBCSWPNX-UKTHLTGXSA-N -1 0 234.255 2.686 20 30 BFEDRM CC#CCCCC(=O)Nc1c(C)cccc1O ZINC000185008654 353739944 /nfs/dbraw/zinc/73/99/44/353739944.db2.gz SXHOAIIACLTFST-UHFFFAOYSA-N -1 0 231.295 2.833 20 30 BFEDRM C=CC[C@@H](C(=O)[N-]OC(C)C)c1ccccc1 ZINC000295560135 353808657 /nfs/dbraw/zinc/80/86/57/353808657.db2.gz MVOKLSQGRNVQPK-CYBMUJFWSA-N -1 0 233.311 2.803 20 30 BFEDRM N#Cc1ccc(NC2CCC(C(=O)[O-])CC2)cc1 ZINC000037561839 181119166 /nfs/dbraw/zinc/11/91/66/181119166.db2.gz LDLGSHQRMLQEIK-UHFFFAOYSA-N -1 0 244.294 2.614 20 30 BFEDRM C=CCN=c1nc(C2CCCCC2)[n-]s1 ZINC000420589072 192247771 /nfs/dbraw/zinc/24/77/71/192247771.db2.gz RJCWOZYRXFVDKE-UHFFFAOYSA-N -1 0 223.345 2.606 20 30 BFEDRM C=C[C@H](C)N=c1nc(C2CCCC2)[n-]s1 ZINC000420605109 192248271 /nfs/dbraw/zinc/24/82/71/192248271.db2.gz UJGJJHJEOCYTBI-QMMMGPOBSA-N -1 0 223.345 2.604 20 30 BFEDRM C=CCN(Cc1ccc(C(=O)[O-])cc1F)C1CC1 ZINC000582306447 357042948 /nfs/dbraw/zinc/04/29/48/357042948.db2.gz PHMKOTUNELUXFS-UHFFFAOYSA-N -1 0 249.285 2.674 20 30 BFEDRM C=CCN(CC=C)[C@H](C(=O)[O-])c1ccsc1 ZINC000211927085 357209773 /nfs/dbraw/zinc/20/97/73/357209773.db2.gz ZJKLJGDFUWGJFI-NSHDSACASA-N -1 0 237.324 2.548 20 30 BFEDRM C=CC(C)(C)CN=c1[n-]nc(C(F)F)s1 ZINC000384953117 367764287 /nfs/dbraw/zinc/76/42/87/367764287.db2.gz LZFTVLZZVSXZCS-UHFFFAOYSA-N -1 0 233.287 2.522 20 30 BFEDRM C=CCCC(C)(C)CN=c1[n-]nc(C(F)F)o1 ZINC000631453140 372372060 /nfs/dbraw/zinc/37/20/60/372372060.db2.gz YTRYSHFVTRUFLU-UHFFFAOYSA-N -1 0 245.273 2.833 20 30 BFEDRM C=C(C)CSc1n[nH]c(-c2ccccn2)n1 ZINC000117116614 384143561 /nfs/dbraw/zinc/14/35/61/384143561.db2.gz FKFBPMKVYREGBW-UHFFFAOYSA-N -1 0 232.312 2.535 20 30 BFEDRM C=CCCC(=O)Nc1cc(C)c(C)c(C(=O)[O-])c1 ZINC000062348799 387854119 /nfs/dbraw/zinc/85/41/19/387854119.db2.gz VWQLXCQKWLOHSU-UHFFFAOYSA-N -1 0 247.294 2.906 20 30 BFEDRM C=C(C)CCNC(=O)c1ccc([O-])c(Cl)c1 ZINC000386744965 388576234 /nfs/dbraw/zinc/57/62/34/388576234.db2.gz ZJILOJGJHNMZNH-UHFFFAOYSA-N -1 0 239.702 2.742 20 30 BFEDRM C=CC[C@@H](CC)Nc1cccc(C(=O)[O-])n1 ZINC000263359942 135349159 /nfs/dbraw/zinc/34/91/59/135349159.db2.gz TURNHLTUNMDRPT-SECBINFHSA-N -1 0 220.272 2.546 20 30 BFEDRM C=CC[C@H]1CCCN(c2cccc(C(=O)[O-])n2)C1 ZINC000662882864 409966527 /nfs/dbraw/zinc/96/65/27/409966527.db2.gz HLTNLKGNMLCUCO-NSHDSACASA-N -1 0 246.310 2.572 20 30 BFEDRM C=CCCCNC(=O)c1ccc([O-])c(Cl)c1 ZINC000279211442 166240443 /nfs/dbraw/zinc/24/04/43/166240443.db2.gz MLXPTZXGDJNNCP-UHFFFAOYSA-N -1 0 239.702 2.742 20 30 BFEDRM C[C@H](Sc1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000052856499 177029274 /nfs/dbraw/zinc/02/92/74/177029274.db2.gz DQPLPXRPMFVRPX-LURJTMIESA-N -1 0 241.699 2.777 20 30 BFEDRM O=C([O-])c1ccccc1N=NC[C@@H]1C[C@H]2C[C@H]2C1 ZINC000853280466 588730460 /nfs/dbraw/zinc/73/04/60/588730460.db2.gz KNTYCIYCIFFQQI-JGPRNRPPSA-N -1 0 244.294 2.829 20 30 BFEDRM O=C([O-])c1ccc(N=NC2CCCC23CC3)nc1 ZINC000853326199 588733175 /nfs/dbraw/zinc/73/31/75/588733175.db2.gz VNRCWBOFMKCICN-UHFFFAOYSA-N -1 0 245.282 2.512 20 30 BFEDRM C[C@@H]1CCCCN1N=Cc1ccc(C(=O)[O-])cc1 ZINC000853378638 588738916 /nfs/dbraw/zinc/73/89/16/588738916.db2.gz INEQGLOOSGOYPT-LLVKDONJSA-N -1 0 246.310 2.593 20 30 BFEDRM CC(=NOCC1CCC1)c1ccccc1C(=O)[O-] ZINC000853440099 588743136 /nfs/dbraw/zinc/74/31/36/588743136.db2.gz ZGCYRFKCBSJOGM-UHFFFAOYSA-N -1 0 247.294 2.926 20 30 BFEDRM C=C[C@H](C)O[N-]C(=O)C(C)(C)c1ccc(C)cc1 ZINC000846546794 582657355 /nfs/dbraw/zinc/65/73/55/582657355.db2.gz YXJCUCDOJIJAIH-LBPRGKRZSA-N -1 0 247.338 2.895 20 30 BFEDRM C=C[C@@H](C)ONC(=O)C(CC)(CC)CC ZINC000846550867 582658581 /nfs/dbraw/zinc/65/85/81/582658581.db2.gz ZCPMDQLRVQVJRG-SNVBAGLBSA-N -1 0 213.321 2.825 20 30 BFEDRM C[C@@H]1C(N=Nc2ccccc2)CC[C@H]1CC(=O)[O-] ZINC000814684148 583363385 /nfs/dbraw/zinc/36/33/85/583363385.db2.gz GAHHTNIEMMPFOG-QWRGUYRKSA-N -1 0 246.310 2.975 20 30 BFEDRM CCC(=NNC(C)C1CCCCCC1)C(=O)[O-] ZINC000793072196 583552031 /nfs/dbraw/zinc/55/20/31/583552031.db2.gz MIBXAMVGMUWFNG-LBPRGKRZSA-N -1 0 240.347 2.786 20 30 BFEDRM C[C@@H]1CCCC1N=Nc1ccc(C(=O)[O-])cc1 ZINC000729145433 583960631 /nfs/dbraw/zinc/96/06/31/583960631.db2.gz LATOXTPOICBXJV-SECBINFHSA-N -1 0 232.283 2.973 20 30 BFEDRM C#CCCc1cc(=O)n([C@@H]2CCC[C@H](C)C2)[n-]1 ZINC000899349920 584203034 /nfs/dbraw/zinc/20/30/34/584203034.db2.gz PQNBMBHQBUCNEH-WCQYABFASA-N -1 0 232.327 2.567 20 30 BFEDRM C=C[C@H](CC)CC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000899536467 584219260 /nfs/dbraw/zinc/21/92/60/584219260.db2.gz IZVSTTPNYZBAQG-SNVBAGLBSA-N -1 0 247.294 2.926 20 30 BFEDRM C=C[C@H](CC)CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000899540575 584219528 /nfs/dbraw/zinc/21/95/28/584219528.db2.gz NAGUGQGTMBIUHX-SNVBAGLBSA-N -1 0 247.294 2.926 20 30 BFEDRM C=CCCCCCNc1cc(Cl)[nH]c(=O)n1 ZINC000858615091 588971492 /nfs/dbraw/zinc/97/14/92/588971492.db2.gz HOZIOYOEGRFTFH-UHFFFAOYSA-N -1 0 241.722 2.994 20 30 BFEDRM C=CCC[C@H](C)Nc1cccc(OCC(=O)[O-])c1 ZINC000901577480 584467088 /nfs/dbraw/zinc/46/70/88/584467088.db2.gz HYADWFVIDPMCRO-NSHDSACASA-N -1 0 249.310 2.917 20 30 BFEDRM C=CCC[C@@H](C)Nc1ccc(OCC(=O)[O-])cc1 ZINC000901720180 584483596 /nfs/dbraw/zinc/48/35/96/584483596.db2.gz PMZWWANHCHTTCX-LLVKDONJSA-N -1 0 249.310 2.917 20 30 BFEDRM O=C([O-])C1CCC(=NOC2CCCCC2)CC1 ZINC000814910071 584907460 /nfs/dbraw/zinc/90/74/60/584907460.db2.gz PPFHDPREFUIULB-UHFFFAOYSA-N -1 0 239.315 2.967 20 30 BFEDRM CC(C)ON=C1CC[C@@H](C(=O)[O-])C(C)(C)[C@H]1C ZINC000835002925 584917271 /nfs/dbraw/zinc/91/72/71/584917271.db2.gz SQWKRCFXDNYSSX-UWVGGRQHSA-N -1 0 241.331 2.924 20 30 BFEDRM C=CCON=C1CC[C@@H](C(=O)[O-])c2ccccc21 ZINC000835013364 584918154 /nfs/dbraw/zinc/91/81/54/584918154.db2.gz QYPRKPIDARZVNP-GFCCVEGCSA-N -1 0 245.278 2.555 20 30 BFEDRM C[C@@H]1CCCCC1N=Nc1ccc(C(=O)[O-])cn1 ZINC000763371105 584921640 /nfs/dbraw/zinc/92/16/40/584921640.db2.gz ZFCCJJWHXXVSAG-SECBINFHSA-N -1 0 247.298 2.758 20 30 BFEDRM O=C(/C=C/c1ncc[nH]1)c1ccc([O-])c(Cl)c1 ZINC000768754122 584951793 /nfs/dbraw/zinc/95/17/93/584951793.db2.gz CBIJOMQPNJULOX-ONEGZZNKSA-N -1 0 248.669 2.665 20 30 BFEDRM C[C@H](CC#N)OC(=O)c1cc2ccsc2[nH]1 ZINC000733708196 584952622 /nfs/dbraw/zinc/95/26/22/584952622.db2.gz NESCZBUAPHQXGT-SSDOTTSWSA-N -1 0 234.280 2.688 20 30 BFEDRM C=CCCC(=O)Oc1ccc(NC(=O)[O-])cc1 ZINC000736097395 584989392 /nfs/dbraw/zinc/98/93/92/584989392.db2.gz KFVLXOAWKSPYPF-UHFFFAOYSA-N -1 0 235.239 2.648 20 30 BFEDRM C[C@H]1C(=NOC2CCCC2)CC[C@H]1CC(=O)[O-] ZINC000814894970 585007638 /nfs/dbraw/zinc/00/76/38/585007638.db2.gz SBJLNBCMBCXUAP-ZJUUUORDSA-N -1 0 239.315 2.822 20 30 BFEDRM C=CCCCC(=O)Nc1ccc(C)c(C(=O)[O-])c1 ZINC000825671406 585029337 /nfs/dbraw/zinc/02/93/37/585029337.db2.gz OWFBOGFSQHCBBJ-UHFFFAOYSA-N -1 0 247.294 2.988 20 30 BFEDRM C=CCCC(=O)Oc1cccc(NC(=O)[O-])c1 ZINC000737527943 585035095 /nfs/dbraw/zinc/03/50/95/585035095.db2.gz WBTXTKSSSGUTTI-UHFFFAOYSA-N -1 0 235.239 2.648 20 30 BFEDRM CCCCCCCC(=O)N(C)C[C@@H](C)C(=O)[O-] ZINC000103432967 585102438 /nfs/dbraw/zinc/10/24/38/585102438.db2.gz DYKSNNKKQUONAN-LLVKDONJSA-N -1 0 243.347 2.526 20 30 BFEDRM CC(CC1CC1)N=Nc1cccc(C(=O)[O-])c1 ZINC000756816071 585323750 /nfs/dbraw/zinc/32/37/50/585323750.db2.gz STVNCGHOOOZAPB-UHFFFAOYSA-N -1 0 232.283 2.973 20 30 BFEDRM CC(CC1CC1)N=Nc1ccccc1C(=O)[O-] ZINC000756824658 585323760 /nfs/dbraw/zinc/32/37/60/585323760.db2.gz WTJQYVOLLIPOAZ-UHFFFAOYSA-N -1 0 232.283 2.973 20 30 BFEDRM [O-]c1cc(Cl)c(C=NNC2CC2)cc1Cl ZINC000758133666 585350454 /nfs/dbraw/zinc/35/04/54/585350454.db2.gz QRCOQSWVJQQJPJ-UHFFFAOYSA-N -1 0 245.109 2.785 20 30 BFEDRM CC1=C(C(=O)Nc2cc(C#N)ccc2[O-])CCC1 ZINC000759712568 585379105 /nfs/dbraw/zinc/37/91/05/585379105.db2.gz AASCBJOWOHNUSN-UHFFFAOYSA-N -1 0 242.278 2.703 20 30 BFEDRM CC1(C(=O)Nc2cc(C#N)ccc2[O-])CCCC1 ZINC000759716875 585379330 /nfs/dbraw/zinc/37/93/30/585379330.db2.gz DWWFONPPYJZERD-UHFFFAOYSA-N -1 0 244.294 2.783 20 30 BFEDRM CC(=NNC1CCCC1)c1cccc(C(=O)[O-])c1 ZINC000764690380 585470940 /nfs/dbraw/zinc/47/09/40/585470940.db2.gz ONBLZMOVGZRJJO-UHFFFAOYSA-N -1 0 246.310 2.641 20 30 BFEDRM CC#CCCOC(=O)c1ccc([O-])c(Cl)c1 ZINC000765393294 585485411 /nfs/dbraw/zinc/48/54/11/585485411.db2.gz OPICHXAFOPNOSA-UHFFFAOYSA-N -1 0 238.670 2.616 20 30 BFEDRM Cc1cc(=O)[n-]c(N=NC2CC[C@@H](C)[C@H](C)C2)n1 ZINC000767352156 585517559 /nfs/dbraw/zinc/51/75/59/585517559.db2.gz OTXIYVJZAGTSIL-RKDXNWHRSA-N -1 0 248.330 2.715 20 30 BFEDRM CCON=Cc1cc(Cl)cc(F)c1[O-] ZINC000768354865 585536676 /nfs/dbraw/zinc/53/66/76/585536676.db2.gz KBYODBPRQDXXQC-UHFFFAOYSA-N -1 0 217.627 2.555 20 30 BFEDRM CCCCCCCCSc1n[nH]c(=O)[n-]1 ZINC000772226030 585610606 /nfs/dbraw/zinc/61/06/06/585610606.db2.gz MIGGSSJKCDSWRX-UHFFFAOYSA-N -1 0 229.349 2.963 20 30 BFEDRM O=C([O-])c1ccc(C=NOC2CCCC2)cc1 ZINC000774597210 585661697 /nfs/dbraw/zinc/66/16/97/585661697.db2.gz PVRBAHXGRIHCGM-UHFFFAOYSA-N -1 0 233.267 2.678 20 30 BFEDRM Cc1cc(=O)[n-]c(N=NC2CCC[C@H](C)[C@@H]2C)n1 ZINC000781115456 585790478 /nfs/dbraw/zinc/79/04/78/585790478.db2.gz OMSSDYBJXQFFGC-WPRPVWTQSA-N -1 0 248.330 2.715 20 30 BFEDRM C=C/C(C)=C\CC(=O)Nc1cc(C#N)ccc1[O-] ZINC000788662556 585928742 /nfs/dbraw/zinc/92/87/42/585928742.db2.gz XKJXCHRHDZNZDN-WMZJFQQLSA-N -1 0 242.278 2.725 20 30 BFEDRM CC[C@H](NN=C/C(C)=C\c1ccccc1)C(=O)[O-] ZINC000793071876 586009633 /nfs/dbraw/zinc/00/96/33/586009633.db2.gz JAJRQQFUXFTJOJ-DOVHSWJESA-N -1 0 246.310 2.529 20 30 BFEDRM CC[C@@H](NN=C1CCCC[C@H]1C(C)C)C(=O)[O-] ZINC000793072761 586009669 /nfs/dbraw/zinc/00/96/69/586009669.db2.gz OZXDCVVMFQCVQH-WDEREUQCSA-N -1 0 240.347 2.641 20 30 BFEDRM CC[C@@H](NN=C(C)C[C@H](C)CC(C)C)C(=O)[O-] ZINC000793077727 586009673 /nfs/dbraw/zinc/00/96/73/586009673.db2.gz HDIIDILPOYOEGA-ZYHUDNBSSA-N -1 0 242.363 2.887 20 30 BFEDRM CC[C@@H](NN=C(C)CCC1CCCC1)C(=O)[O-] ZINC000793080879 586009988 /nfs/dbraw/zinc/00/99/88/586009988.db2.gz DIISLJNMODQBEA-GFCCVEGCSA-N -1 0 240.347 2.786 20 30 BFEDRM O=C([O-])c1ccccc1N=NCCCC1CC1 ZINC000807957942 586452986 /nfs/dbraw/zinc/45/29/86/586452986.db2.gz DDYVZVKNRPPLSM-UHFFFAOYSA-N -1 0 232.283 2.973 20 30 BFEDRM C=C(C)CNN=Cc1cc(Cl)cc(F)c1[O-] ZINC000811651931 586563214 /nfs/dbraw/zinc/56/32/14/586563214.db2.gz RHPUDIONNDRURJ-UHFFFAOYSA-N -1 0 242.681 2.684 20 30 BFEDRM CC(=NOCC1CC1)c1cccc(C(=O)[O-])c1 ZINC000814243698 586619506 /nfs/dbraw/zinc/61/95/06/586619506.db2.gz JWGGQNNOQOJMAU-UHFFFAOYSA-N -1 0 233.267 2.535 20 30 BFEDRM O=C([O-])c1ccccc1N=NC1CC2(CC2)C1 ZINC000814768075 586633270 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