smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Br)cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1[N+](=O)[O-] ZINC000156232088 531723340 /nfs/dbraw/zinc/72/33/40/531723340.db2.gz LGDNHCOAZSAOEP-UHFFFAOYSA-N 0 2 375.142 2.384 20 30 GEEDLN C=CC[C@H](CO)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000185889353 532339001 /nfs/dbraw/zinc/33/90/01/532339001.db2.gz XZWDBMDDSOWFAR-OAHLLOKOSA-N 0 2 380.491 2.145 20 30 GEEDLN N#Cc1nc(NC(=O)c2cc(F)ccc2I)[nH]c1C#N ZINC000465583504 532418717 /nfs/dbraw/zinc/41/87/17/532418717.db2.gz YHHWKGJFOZXEHS-UHFFFAOYSA-N 0 2 381.108 2.149 20 30 GEEDLN CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1cc(Br)c(F)cc1O ZINC000519522103 532466092 /nfs/dbraw/zinc/46/60/92/532466092.db2.gz WVAWFQPQTTYSQM-UHFFFAOYSA-N 0 2 396.220 2.176 20 30 GEEDLN CCS(=O)(=O)c1ccc(CNC(=O)c2cc(C#N)c(SC)[nH]c2=O)s1 ZINC000473289437 532588903 /nfs/dbraw/zinc/58/89/03/532588903.db2.gz AGQUUBSVTGVUQF-UHFFFAOYSA-N 0 2 397.503 2.166 20 30 GEEDLN N#Cc1ccnc(NS(=O)(=O)c2cc3c(cc2Br)OCCO3)c1 ZINC000473768416 532599730 /nfs/dbraw/zinc/59/97/30/532599730.db2.gz UTMWVNLEENUVAD-UHFFFAOYSA-N 0 2 396.222 2.288 20 30 GEEDLN CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C#N)ccn2)cc1Br ZINC000473765770 532599826 /nfs/dbraw/zinc/59/98/26/532599826.db2.gz VRVLVLCSRUZELW-UHFFFAOYSA-N 0 2 395.238 2.475 20 30 GEEDLN COCCc1cc(NS(=O)(=O)c2cccc(Br)c2C#N)n(C)n1 ZINC000566312995 532603621 /nfs/dbraw/zinc/60/36/21/532603621.db2.gz ZNFPYKGQORUPOQ-UHFFFAOYSA-N 0 2 399.270 2.044 20 30 GEEDLN COC(=O)c1scc(C)c1NS(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000436160318 532627935 /nfs/dbraw/zinc/62/79/35/532627935.db2.gz IDKHEXULWHYGAQ-UHFFFAOYSA-N 0 2 381.391 2.424 20 30 GEEDLN CS(=O)(=O)Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(CC#N)ccn1 ZINC000537032505 532702847 /nfs/dbraw/zinc/70/28/47/532702847.db2.gz PWYNKWUQPXITOS-UHFFFAOYSA-N 0 2 399.881 2.146 20 30 GEEDLN Cc1nc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)sc1SCC#N ZINC000608928246 532716117 /nfs/dbraw/zinc/71/61/17/532716117.db2.gz AKSOOCMAROCLDC-UHFFFAOYSA-N 0 2 396.475 2.199 20 30 GEEDLN N#C[C@@H]1CCC[C@H]1NC(=O)C(=O)N=c1nc(-c2ccccc2Cl)[nH]s1 ZINC000411360230 532758320 /nfs/dbraw/zinc/75/83/20/532758320.db2.gz FNKGYHLSZPVYAL-JOYOIKCWSA-N 0 2 375.841 2.027 20 30 GEEDLN CSc1[nH]c(=O)c(C(=O)N2CSC[C@@H]2C(=O)NCC2CC2)cc1C#N ZINC000329453207 532807116 /nfs/dbraw/zinc/80/71/16/532807116.db2.gz NPHSIQZMGRQKQY-GFCCVEGCSA-N 0 2 378.479 2.262 20 30 GEEDLN CC1CCN(Cc2csc(NS(=O)(=O)c3cncc(C#N)c3)n2)CC1 ZINC000290961795 532893972 /nfs/dbraw/zinc/89/39/72/532893972.db2.gz OLRZYGMYEZHJQV-UHFFFAOYSA-N 0 2 377.495 2.442 20 30 GEEDLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)N[C@@H](C#N)c1ccc(F)cc1 ZINC000737198586 598851443 /nfs/dbraw/zinc/85/14/43/598851443.db2.gz BDOWKGYXNGECLI-HNNXBMFYSA-N 0 2 395.398 2.037 20 30 GEEDLN CCOc1ccc(C#N)cc1NS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1C ZINC000736637093 598948267 /nfs/dbraw/zinc/94/82/67/598948267.db2.gz MXDGGHXJFBCDND-UHFFFAOYSA-N 0 2 384.421 2.246 20 30 GEEDLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)N[C@@]1(C#N)CCC[C@H](C)C1 ZINC000737199679 599202326 /nfs/dbraw/zinc/20/23/26/599202326.db2.gz IUTKRWHAYYBTKW-WLRWDXFRSA-N 0 2 383.456 2.105 20 30 GEEDLN N#Cc1ccc(OC(F)F)c(NS(=O)(=O)c2ccccc2-c2nn[nH]n2)c1 ZINC000737721355 598548620 /nfs/dbraw/zinc/54/86/20/598548620.db2.gz JKESQWLATBIXLB-UHFFFAOYSA-N 0 2 392.347 2.141 20 30 GEEDLN Cc1cc(C)n(N=Cc2ccc(Oc3cnccn3)cc2)c(=O)c1-c1nn[nH]n1 ZINC000822198887 599334230 /nfs/dbraw/zinc/33/42/30/599334230.db2.gz MZFWBTYGQURKBZ-UHFFFAOYSA-N 0 2 388.391 2.110 20 30 GEEDLN CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(Br)cc1 ZINC000736349748 599790237 /nfs/dbraw/zinc/79/02/37/599790237.db2.gz OAUXKRYDUOTYQX-HOCLYGCPSA-N 0 2 382.258 2.219 20 30 GEEDLN N#C[C@H](C(=O)C[NH+]1CCC(CCC(=O)[O-])CC1)c1nc2ccccc2c(=O)[nH]1 ZINC000833063711 601844568 /nfs/dbraw/zinc/84/45/68/601844568.db2.gz KYTKCNJVHLVVKD-OAHLLOKOSA-N 0 2 382.420 2.088 20 30 GEEDLN C[C@H](NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)[C@H]1CCCN(C(=O)[O-])C1 ZINC000738980448 602177608 /nfs/dbraw/zinc/17/76/08/602177608.db2.gz GNMFZRYDTQLXJI-LPHOPBHVSA-N 0 2 399.495 2.164 20 30 GEEDLN CN1c2ccccc2N(C)C1=C1C(=[NH2+])N([C@H]2CCC[C@@H]2CNC(=O)[O-])CC1=O ZINC000739727147 603105220 /nfs/dbraw/zinc/10/52/20/603105220.db2.gz IQEORFPPWIXKBW-OLZOCXBDSA-N 0 2 383.452 2.082 20 30 GEEDLN CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CCC(NC(=O)[O-])CC2)C1=[NH2+] ZINC000739731271 603111627 /nfs/dbraw/zinc/11/16/27/603111627.db2.gz ZSGGKPUSWOLOOJ-UHFFFAOYSA-N 0 2 383.452 2.225 20 30 GEEDLN C[C@@H](CC#N)Sc1ccccc1NC(=O)C[NH+]1CCC([C@@H](O)C(=O)[O-])CC1 ZINC000833516453 604976349 /nfs/dbraw/zinc/97/63/49/604976349.db2.gz XAZXSJGPXSNRQX-SCLBCKFNSA-N 0 2 391.493 2.177 20 30 GEEDLN C#Cc1cccc(NC(=O)C[N@@H+](C)Cc2cc(C(=O)[O-])cc(C(=O)OC)c2)c1 ZINC000833368678 605199579 /nfs/dbraw/zinc/19/95/79/605199579.db2.gz RRPZARQZVYUOQR-UHFFFAOYSA-N 0 2 380.400 2.223 20 30 GEEDLN C#Cc1cccc(NC(=O)C[N@H+](C)Cc2cc(C(=O)[O-])cc(C(=O)OC)c2)c1 ZINC000833368678 605199581 /nfs/dbraw/zinc/19/95/81/605199581.db2.gz RRPZARQZVYUOQR-UHFFFAOYSA-N 0 2 380.400 2.223 20 30 GEEDLN Cc1nn(-c2cc[nH+]cc2)cc1CN=Nc1oc(CC(C)C)nc1-c1nn[n-]n1 ZINC000826332733 609468102 /nfs/dbraw/zinc/46/81/02/609468102.db2.gz FQPNOTFLIAUSPB-UHFFFAOYSA-N 0 2 392.427 2.388 20 30 GEEDLN CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)cc1 ZINC000479483397 650604697 /nfs/dbraw/zinc/60/46/97/650604697.db2.gz WOUOYTCHMORFQO-UHFFFAOYSA-N 0 2 399.881 2.263 20 30 GEEDLN COc1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1 ZINC000486008751 650705038 /nfs/dbraw/zinc/70/50/38/650705038.db2.gz WALCLBAVOSJHPT-LBPRGKRZSA-N 0 2 380.447 2.182 20 30 GEEDLN CSc1[nH]c(=O)c(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1C#N ZINC000534848967 650781400 /nfs/dbraw/zinc/78/14/00/650781400.db2.gz YEVXTXXLGYSOGZ-UHFFFAOYSA-N 0 2 377.447 2.345 20 30 GEEDLN N#C[C@H]1CSCCN1C(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000538230142 650832278 /nfs/dbraw/zinc/83/22/78/650832278.db2.gz FTNJXBQQRFGKCF-LBPRGKRZSA-N 0 2 394.503 2.025 20 30 GEEDLN CNC(=O)CC1S/C(=N/c2cccc(Br)c2)N(CCF)C1=O ZINC000280478031 646685958 /nfs/dbraw/zinc/68/59/58/646685958.db2.gz ABDWUFNBTMUFHE-VVLNONDKSA-N 0 2 388.262 2.486 20 30 GEEDLN CNC(=O)C[C@H]1S/C(=N/c2cccc(Br)c2)N(CCF)C1=O ZINC000280478031 646685970 /nfs/dbraw/zinc/68/59/70/646685970.db2.gz ABDWUFNBTMUFHE-VVLNONDKSA-N 0 2 388.262 2.486 20 30 GEEDLN CNC(=O)CC1S/C(=N/c2cccc(Br)c2)N(CCF)C1=O ZINC000280478027 646686221 /nfs/dbraw/zinc/68/62/21/646686221.db2.gz ABDWUFNBTMUFHE-KEVMXDQOSA-N 0 2 388.262 2.486 20 30 GEEDLN CNC(=O)C[C@@H]1S/C(=N/c2cccc(Br)c2)N(CCF)C1=O ZINC000280478027 646686230 /nfs/dbraw/zinc/68/62/30/646686230.db2.gz ABDWUFNBTMUFHE-KEVMXDQOSA-N 0 2 388.262 2.486 20 30 GEEDLN COC(=O)[C@@H]1CCc2sc(NS(=O)(=O)c3cccc(C#N)c3)nc2C1 ZINC000421226753 648474127 /nfs/dbraw/zinc/47/41/27/648474127.db2.gz ARGNIGYMWRKLRW-LLVKDONJSA-N 0 2 377.447 2.093 20 30 GEEDLN N#C[C@H]1CC[C@@H](NC(=O)C(=O)N=c2nc(-c3ccccc3Cl)[nH]s2)C1 ZINC000425816440 648699141 /nfs/dbraw/zinc/69/91/41/648699141.db2.gz VPZNKXCWQWBUCT-VHSXEESVSA-N 0 2 375.841 2.027 20 30 GEEDLN N#Cc1ccc(S(=O)(=O)Nc2nc3ccc(Br)cn3n2)cc1F ZINC000427747560 648727777 /nfs/dbraw/zinc/72/77/77/648727777.db2.gz LRIDUWQVIVGMHR-UHFFFAOYSA-N 0 2 396.201 2.303 20 30 GEEDLN CS(=O)(=O)Nc1cc(NS(=O)(=O)c2ccc(C#N)cc2F)ccc1F ZINC000610056725 651641628 /nfs/dbraw/zinc/64/16/28/651641628.db2.gz RTZRCOMQXZJSDP-UHFFFAOYSA-N 0 2 387.389 2.009 20 30 GEEDLN N#C[C@@]1(F)CCN(C(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1 ZINC000615825377 651879897 /nfs/dbraw/zinc/87/98/97/651879897.db2.gz QCJMBYYCEVIUQX-HNNXBMFYSA-N 0 2 380.426 2.022 20 30 GEEDLN O=C1Nc2ccc(F)cc2C1=NNc1nc(Br)cn2ccnc12 ZINC000749862918 652271116 /nfs/dbraw/zinc/27/11/16/652271116.db2.gz LPCGUACCFVIWRC-UHFFFAOYSA-N 0 2 375.161 2.399 20 30 GEEDLN COCc1nc(NS(=O)(=O)c2cc(C#N)ccc2C)sc1C(=O)OC ZINC000580779481 652392296 /nfs/dbraw/zinc/39/22/96/652392296.db2.gz 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ZINC000815011188 653643236 /nfs/dbraw/zinc/64/32/36/653643236.db2.gz DCILKLVYCGMMIK-UHFFFAOYSA-N 0 2 377.825 2.316 20 30 GEEDLN COCC[S@@](=O)Cc1cccc(NS(=O)(=O)c2ccsc2C#N)c1 ZINC000844657810 653812154 /nfs/dbraw/zinc/81/21/54/653812154.db2.gz RVXJEOIFLGWIJU-HSZRJFAPSA-N 0 2 384.504 2.316 20 30 GEEDLN N#Cc1cccc(-c2nnc(NS(=O)(=O)c3csc([N+](=O)[O-])c3)o2)c1 ZINC000795580603 653959676 /nfs/dbraw/zinc/95/96/76/653959676.db2.gz CXMXWFONMLZXCG-UHFFFAOYSA-N 0 2 377.363 2.379 20 30 GEEDLN C=CCOCCCOC(=O)c1sccc1S(=O)(=O)Nc1cnn(C)c1 ZINC000851292162 654143982 /nfs/dbraw/zinc/14/39/82/654143982.db2.gz GLGZWEXZSOCZRW-UHFFFAOYSA-N 0 2 385.467 2.032 20 30 GEEDLN CNC(=O)C[C@@H]1S/C(=N\[C@@H](C)c2cccs2)N(CCOCCF)C1=O ZINC000853243568 654289039 /nfs/dbraw/zinc/28/90/39/654289039.db2.gz MMCJQZOKKYMLLH-GJPJBWTNSA-N 0 2 387.502 2.231 20 30 GEEDLN O=[S@]1CCCC(N=Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1 ZINC000853316724 654292175 /nfs/dbraw/zinc/29/21/75/654292175.db2.gz ZUSCMGITLPGOSQ-DEOSSOPVSA-N 0 2 399.523 2.039 20 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