smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC1(O)CC[NH+](Cc2cc(Cl)cc(F)c2O)CC1 ZINC000895384951 630154496 /nfs/dbraw/zinc/15/44/96/630154496.db2.gz WEBPVKUMJFPLSY-UHFFFAOYSA-N -1 2 283.730 2.145 20 30 CEEDLM CC(C)=C(C)C(=O)N=c1[n-]c(C)nn1-c1ccc(C#N)cc1 ZINC000757381743 644766554 /nfs/dbraw/zinc/76/65/54/644766554.db2.gz HSTJPQWDMCURPH-UHFFFAOYSA-N -1 2 295.346 2.164 20 30 CEEDLM N#Cc1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)c1 ZINC000176407970 807526521 /nfs/dbraw/zinc/52/65/21/807526521.db2.gz HUWVMWNQPBYKHF-UHFFFAOYSA-N -1 2 299.242 2.130 20 30 CEEDLM Cc1cc(N=C([O-])[C@@H]2CCCCC(O)=N2)cn(C)c1=O ZINC000329849929 394589596 /nfs/dbraw/zinc/58/95/96/394589596.db2.gz NWWLOMKAZSWNBX-NSHDSACASA-N -1 2 277.324 2.181 20 30 CEEDLM Cc1[nH][nH]c(=NC(=O)c2ccc3ccccc3c2[O-])c1C#N ZINC000436915257 395164221 /nfs/dbraw/zinc/16/42/21/395164221.db2.gz POMIPKHXUZGHOI-UHFFFAOYSA-N -1 2 292.298 2.123 20 30 CEEDLM CCC1(C(=O)N=c2[nH][n-]c(C3CC3)c2C#N)CCC1 ZINC000359724026 155123634 /nfs/dbraw/zinc/12/36/34/155123634.db2.gz LAMJZPWUBXKHGH-UHFFFAOYSA-N -1 2 258.325 2.099 20 30 CEEDLM CC(C)c1csc([C@H](C#N)C(=O)[C@H]2C[C@@H]2C(=O)[O-])n1 ZINC000827139283 601194430 /nfs/dbraw/zinc/19/44/30/601194430.db2.gz JNWPMEXGTFMRMW-XHNCKOQMSA-N -1 2 278.333 2.163 20 30 CEEDLM C[C@H]1C(N=Nc2cn[nH]c(=O)c2Cl)CC[C@@H]1CC(=O)[O-] ZINC000814783100 632895033 /nfs/dbraw/zinc/89/50/33/632895033.db2.gz VVVJTTIZTJIKPP-RNFRBKRXSA-N -1 2 298.730 2.124 20 30 CEEDLM C[C@H]1C(=NNc2cnnc(O)c2Cl)CC[C@@H]1CC(=O)[O-] ZINC000814783100 632895039 /nfs/dbraw/zinc/89/50/39/632895039.db2.gz VVVJTTIZTJIKPP-RNFRBKRXSA-N -1 2 298.730 2.124 20 30 CEEDLM C=CCN1CC[C@H]([N@H+](C)Cc2cccc(Cl)c2O)C1=O ZINC000281227871 375363868 /nfs/dbraw/zinc/36/38/68/375363868.db2.gz KUNUKGPRRJSAHU-ZDUSSCGKSA-N -1 2 294.782 2.264 20 30 CEEDLM CC[C@H](C)CO[N-]C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000816979469 633573652 /nfs/dbraw/zinc/57/36/52/633573652.db2.gz PKQBKMJDRAVSLB-QMMMGPOBSA-N -1 2 295.364 2.088 20 30 CEEDLM Cc1csc([C@H](C#N)C(=O)CCC(C)(C)NC(=O)[O-])n1 ZINC000740204191 574947905 /nfs/dbraw/zinc/94/79/05/574947905.db2.gz LBVYRGBFTOJYPB-SECBINFHSA-N -1 2 295.364 2.454 20 30 CEEDLM N#CC(C(=O)CCCNC(=O)[O-])c1nc2ccccc2o1 ZINC000739073576 599798929 /nfs/dbraw/zinc/79/89/29/599798929.db2.gz DNFAUHXFKAOAQX-VIFPVBQESA-N -1 2 287.275 2.052 20 30 CEEDLM CC(C)c1csc(C(C#N)C(=O)CN(C)C(=O)[O-])n1 ZINC000824476234 603440782 /nfs/dbraw/zinc/44/07/82/603440782.db2.gz JCYDBSQJPPEANU-QMMMGPOBSA-N -1 2 281.337 2.053 20 30 CEEDLM N#CC(C(=O)[C@@H]1CCN(C(=O)[O-])C1)c1nc2ccccc2o1 ZINC000740304122 574951577 /nfs/dbraw/zinc/95/15/77/574951577.db2.gz QTJAJJXZCHHIJV-ZJUUUORDSA-N -1 2 299.286 2.004 20 30 CEEDLM CC(C)C[C@H](C/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000736403219 574786182 /nfs/dbraw/zinc/78/61/82/574786182.db2.gz CKDOIEXEAZVDRW-LYGDGENHSA-N -1 2 294.307 2.466 20 30 CEEDLM CC[C@H](C)[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000820425434 597393785 /nfs/dbraw/zinc/39/37/85/597393785.db2.gz XVECTACYSKZMOE-RRXQQWFMSA-N -1 2 280.280 2.219 20 30 CEEDLM CC(C)c1csc([C@@H](C#N)C(=O)CCCNC(=O)[O-])n1 ZINC000824476739 603440708 /nfs/dbraw/zinc/44/07/08/603440708.db2.gz RZNMYMOSACKBGM-VIFPVBQESA-N -1 2 295.364 2.491 20 30 CEEDLM Cc1csc(C(C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1 ZINC000830655069 604185877 /nfs/dbraw/zinc/18/58/77/604185877.db2.gz HFPJUXBWMXTBED-NOZJJQNGSA-N -1 2 293.348 2.018 20 30 CEEDLM Cc1csc([C@H](C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1 ZINC000830655069 604185879 /nfs/dbraw/zinc/18/58/79/604185879.db2.gz HFPJUXBWMXTBED-NOZJJQNGSA-N -1 2 293.348 2.018 20 30 CEEDLM Oc1ccccc1/C=N/[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000133116055 394945324 /nfs/dbraw/zinc/94/53/24/394945324.db2.gz DAHRPALYWUXFLR-BGARDKSCSA-N -1 2 267.332 2.485 20 30 CEEDLM N#CC1=C(Nc2cncc(C(=O)[O-])c2)SCC1=O ZINC001175839780 816287401 /nfs/dbraw/zinc/28/74/01/816287401.db2.gz BVLWOQSTVJTDBF-UHFFFAOYSA-N -1 2 261.262 2.162 20 30 CEEDLM C[C@@H](NC(=O)c1cccc2[nH]nnc21)c1cccc(C#N)c1 ZINC000615135008 348285803 /nfs/dbraw/zinc/28/58/03/348285803.db2.gz PNJGUEMMFUIBGS-SNVBAGLBSA-N -1 2 291.314 2.321 20 30 CEEDLM N#Cc1ccc(C[N@H+]2CCC[C@H](c3n[nH]c(=O)o3)C2)s1 ZINC000565548192 395475625 /nfs/dbraw/zinc/47/56/25/395475625.db2.gz GLRUMSTVCJEYOE-VIFPVBQESA-N -1 2 290.348 2.088 20 30 CEEDLM COC(=O)[C@H](CS)Nc1cc([S-])cc(S)c1 ZINC001167623357 803211735 /nfs/dbraw/zinc/21/17/35/803211735.db2.gz MAWVOGCBPYVVMH-VIFPVBQESA-N -1 2 275.420 2.147 20 30 CEEDLM C[C@@H](C#N)C[N@H+](C)[C@@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000735506979 574760247 /nfs/dbraw/zinc/76/02/47/574760247.db2.gz YRDPLPYXDITSQD-QWRGUYRKSA-N -1 2 270.340 2.019 20 30 CEEDLM C[C@@H](C#N)C[N@@H+](C)[C@@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000735506979 574760250 /nfs/dbraw/zinc/76/02/50/574760250.db2.gz YRDPLPYXDITSQD-QWRGUYRKSA-N -1 2 270.340 2.019 20 30 CEEDLM CC(C)c1csc(C(C#N)C(=O)CSCC(=O)[O-])n1 ZINC000817985842 597440179 /nfs/dbraw/zinc/44/01/79/597440179.db2.gz DDUDANAOWLGWLH-QMMMGPOBSA-N -1 2 298.389 2.261 20 30 CEEDLM CC(C)c1csc([C@H](C#N)C(=O)CCNC(=O)[O-])n1 ZINC000824476657 603440757 /nfs/dbraw/zinc/44/07/57/603440757.db2.gz PZPTWUSYPNSNSN-MRVPVSSYSA-N -1 2 281.337 2.100 20 30 CEEDLM C=CCN1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC001140344890 816239388 /nfs/dbraw/zinc/23/93/88/816239388.db2.gz NOYYGEPLJNWMOW-UHFFFAOYSA-N -1 2 266.772 2.349 20 30 CEEDLM Cc1csc([C@H](C#N)C(=O)[C@H]2CC[C@H](NC(=O)[O-])C2)n1 ZINC000830654976 604212737 /nfs/dbraw/zinc/21/27/37/604212737.db2.gz DVENVSKRRWLSBQ-LPEHRKFASA-N -1 2 293.348 2.064 20 30 CEEDLM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1cccnc1 ZINC000073196771 176460784 /nfs/dbraw/zinc/46/07/84/176460784.db2.gz QABDXILHNKXIRZ-UHFFFAOYSA-N -1 2 296.735 2.429 20 30 CEEDLM CC(C)c1csc(C(C#N)C(=O)CN(C)C(=O)[O-])n1 ZINC000824476233 603440642 /nfs/dbraw/zinc/44/06/42/603440642.db2.gz JCYDBSQJPPEANU-MRVPVSSYSA-N -1 2 281.337 2.053 20 30 CEEDLM CC(C)C[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000736403218 574786141 /nfs/dbraw/zinc/78/61/41/574786141.db2.gz CKDOIEXEAZVDRW-LBMJDHPKSA-N -1 2 294.307 2.466 20 30 CEEDLM N#C[C@H](C(=O)[C@H]1C[C@@H]1C(=O)[O-])c1nc2ccccc2s1 ZINC000739076100 574892923 /nfs/dbraw/zinc/89/29/23/574892923.db2.gz YZAVFQMMSZPVLB-XHNCKOQMSA-N -1 2 286.312 2.193 20 30 CEEDLM N#CC(C(=O)[C@H]1C[C@@H]1C(=O)[O-])c1nc2ccccc2s1 ZINC000739076100 574892926 /nfs/dbraw/zinc/89/29/26/574892926.db2.gz YZAVFQMMSZPVLB-XHNCKOQMSA-N -1 2 286.312 2.193 20 30 CEEDLM CC(C)C[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000817878296 597016472 /nfs/dbraw/zinc/01/64/72/597016472.db2.gz OGERKHRTBVJCFO-DKTFCQPKSA-N -1 2 280.280 2.219 20 30 CEEDLM Cc1csc([C@H](C#N)C(=O)CC(C)(C)NC(=O)[O-])n1 ZINC000740202983 574947914 /nfs/dbraw/zinc/94/79/14/574947914.db2.gz DHCRYOIOGPQGDP-MRVPVSSYSA-N -1 2 281.337 2.064 20 30 CEEDLM CC[C@H](C)[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000820425435 597393571 /nfs/dbraw/zinc/39/35/71/597393571.db2.gz XVECTACYSKZMOE-WCTLAFQVSA-N -1 2 280.280 2.219 20 30 CEEDLM CC[C@@H](C)CO[N-]C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000816979468 633573243 /nfs/dbraw/zinc/57/32/43/633573243.db2.gz PKQBKMJDRAVSLB-MRVPVSSYSA-N -1 2 295.364 2.088 20 30 CEEDLM CC[N@@H+](Cc1cc(=O)[nH]c(C2CC2)n1)C[C@@H](C)C#N ZINC000459327068 331276383 /nfs/dbraw/zinc/27/63/83/331276383.db2.gz NUHXPSTVBQFVNR-JTQLQIEISA-N -1 2 260.341 2.041 20 30 CEEDLM Cc1csc([C@@H](C#N)C(=O)CC(C)(C)NC(=O)[O-])n1 ZINC000740202984 574947939 /nfs/dbraw/zinc/94/79/39/574947939.db2.gz DHCRYOIOGPQGDP-QMMMGPOBSA-N -1 2 281.337 2.064 20 30 CEEDLM N#CC(C(=O)CCCNC(=O)[O-])c1nc2ccccc2o1 ZINC000739073572 574892646 /nfs/dbraw/zinc/89/26/46/574892646.db2.gz DNFAUHXFKAOAQX-SECBINFHSA-N -1 2 287.275 2.052 20 30 CEEDLM N#C[C@H](C(=O)CCCNC(=O)[O-])c1nc2ccccc2o1 ZINC000739073572 574892648 /nfs/dbraw/zinc/89/26/48/574892648.db2.gz DNFAUHXFKAOAQX-SECBINFHSA-N -1 2 287.275 2.052 20 30 CEEDLM Cc1cccc2nc([C@H](C#N)C(=O)c3cncnc3C)[nH]c21 ZINC000345377028 368253788 /nfs/dbraw/zinc/25/37/88/368253788.db2.gz OXVOJZPRPXEOLF-LLVKDONJSA-N -1 2 291.314 2.460 20 30 CEEDLM O=C([O-])C1CCC(/N=C/c2cc([N+](=O)[O-])ccc2O)CC1 ZINC000739560564 574926411 /nfs/dbraw/zinc/92/64/11/574926411.db2.gz QOWJBZVFBJJMGD-OVCLIPMQSA-N -1 2 292.291 2.363 20 30 CEEDLM N#C[C@H](C(=O)[C@H]1C[C@H]1C(=O)[O-])c1nc2ccccc2s1 ZINC000739076097 574893003 /nfs/dbraw/zinc/89/30/03/574893003.db2.gz YZAVFQMMSZPVLB-DJLDLDEBSA-N -1 2 286.312 2.193 20 30 CEEDLM N#CC(C(=O)[C@H]1C[C@H]1C(=O)[O-])c1nc2ccccc2s1 ZINC000739076097 574893005 /nfs/dbraw/zinc/89/30/05/574893005.db2.gz YZAVFQMMSZPVLB-DJLDLDEBSA-N -1 2 286.312 2.193 20 30 CEEDLM CC(C)c1csc([C@@H](C#N)C(=O)CCNC(=O)[O-])n1 ZINC000824476658 603441023 /nfs/dbraw/zinc/44/10/23/603441023.db2.gz PZPTWUSYPNSNSN-QMMMGPOBSA-N -1 2 281.337 2.100 20 30 CEEDLM CC1(C)CC(=O)C=C(Nc2ccc([P@@](=O)([O-])O)cc2)C1 ZINC001169952876 811725741 /nfs/dbraw/zinc/72/57/41/811725741.db2.gz IZSVDOGYFIYAML-UHFFFAOYSA-N -1 2 295.275 2.175 20 30 CEEDLM CC1(C)CC(=O)C=C(Nc2ccc([P@](=O)([O-])O)cc2)C1 ZINC001169952876 811725749 /nfs/dbraw/zinc/72/57/49/811725749.db2.gz IZSVDOGYFIYAML-UHFFFAOYSA-N -1 2 295.275 2.175 20 30 CEEDLM N#C[C@@H](C(=O)CCNC(=O)[O-])c1nc2ccccc2s1 ZINC000739073763 574892726 /nfs/dbraw/zinc/89/27/26/574892726.db2.gz FQNDNENJCMIZQI-QMMMGPOBSA-N -1 2 289.316 2.130 20 30 CEEDLM N#CC(C(=O)CCNC(=O)[O-])c1nc2ccccc2s1 ZINC000739073763 574892729 /nfs/dbraw/zinc/89/27/29/574892729.db2.gz FQNDNENJCMIZQI-QMMMGPOBSA-N -1 2 289.316 2.130 20 30 CEEDLM Cc1csc([C@H](C#N)C(=O)[C@H]2CC[C@@H](NC(=O)[O-])C2)n1 ZINC000830654974 604212780 /nfs/dbraw/zinc/21/27/80/604212780.db2.gz DVENVSKRRWLSBQ-IVZWLZJFSA-N -1 2 293.348 2.064 20 30 CEEDLM CCC(=O)c1ccc(O)c([N-]S(=O)(=O)[C@@H](C#N)CC)c1 ZINC000416967086 395098845 /nfs/dbraw/zinc/09/88/45/395098845.db2.gz WNXRENMBSIYEGX-SNVBAGLBSA-N -1 2 296.348 2.029 20 30 CEEDLM CC(C)[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)NC(=O)[O-] ZINC000738772773 574877810 /nfs/dbraw/zinc/87/78/10/574877810.db2.gz GKRZLUDGJGYCKN-REPOHMLUSA-N -1 2 295.295 2.012 20 30 CEEDLM CC(C)[C@@H](C/N=C\c1cc([N+](=O)[O-])ccc1O)NC(=O)[O-] ZINC000738772772 574877977 /nfs/dbraw/zinc/87/79/77/574877977.db2.gz GKRZLUDGJGYCKN-MQOXYSQQSA-N -1 2 295.295 2.012 20 30 CEEDLM Cc1csc([C@@H](C#N)C(=O)CC2(NC(=O)[O-])CCC2)n1 ZINC000830654912 604252112 /nfs/dbraw/zinc/25/21/12/604252112.db2.gz CALFXXOTDSCMSI-VIFPVBQESA-N -1 2 293.348 2.208 20 30 CEEDLM C[C@H](NC(=O)c1cccc2[nH]nnc21)c1cccc(C#N)c1 ZINC000615135007 348286035 /nfs/dbraw/zinc/28/60/35/348286035.db2.gz PNJGUEMMFUIBGS-JTQLQIEISA-N -1 2 291.314 2.321 20 30 CEEDLM Cc1cccc2nc([C@@H](C#N)C(=O)c3cncnc3C)[nH]c21 ZINC000345377031 368253669 /nfs/dbraw/zinc/25/36/69/368253669.db2.gz OXVOJZPRPXEOLF-NSHDSACASA-N -1 2 291.314 2.460 20 30 CEEDLM C[C@@H](C#N)C[N@H+](C)[C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000735506981 574760179 /nfs/dbraw/zinc/76/01/79/574760179.db2.gz YRDPLPYXDITSQD-WDEREUQCSA-N -1 2 270.340 2.019 20 30 CEEDLM C[C@@H](C#N)C[N@@H+](C)[C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000735506981 574760181 /nfs/dbraw/zinc/76/01/81/574760181.db2.gz YRDPLPYXDITSQD-WDEREUQCSA-N -1 2 270.340 2.019 20 30 CEEDLM CC(C)c1csc(C(C#N)C(=O)CSCC(=O)[O-])n1 ZINC000817985839 597440123 /nfs/dbraw/zinc/44/01/23/597440123.db2.gz DDUDANAOWLGWLH-MRVPVSSYSA-N -1 2 298.389 2.261 20 30 CEEDLM Cc1csc(C(C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1 ZINC000830655071 604185937 /nfs/dbraw/zinc/18/59/37/604185937.db2.gz HFPJUXBWMXTBED-TVQRCGJNSA-N -1 2 293.348 2.018 20 30 CEEDLM Cc1csc([C@@H](C#N)C(=O)[C@]2(C)CCN(C(=O)[O-])C2)n1 ZINC000830655071 604185940 /nfs/dbraw/zinc/18/59/40/604185940.db2.gz HFPJUXBWMXTBED-TVQRCGJNSA-N -1 2 293.348 2.018 20 30 CEEDLM Cc1csc([C@H](C#N)C(=O)CC2(NC(=O)[O-])CCC2)n1 ZINC000830654911 604252170 /nfs/dbraw/zinc/25/21/70/604252170.db2.gz CALFXXOTDSCMSI-SECBINFHSA-N -1 2 293.348 2.208 20 30 CEEDLM O=C([O-])c1ccccc1CN=Nc1ncncc1Cl ZINC000780281255 647410815 /nfs/dbraw/zinc/41/08/15/647410815.db2.gz 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574892945 /nfs/dbraw/zinc/89/29/45/574892945.db2.gz YZAVFQMMSZPVLB-IWSPIJDZSA-N -1 2 286.312 2.193 20 30 CEEDLM C=CC[N@@H+](CCOC)Cc1ccc(F)c(F)c1O ZINC000877473867 650737562 /nfs/dbraw/zinc/73/75/62/650737562.db2.gz SAEXZCYTVVLTNB-UHFFFAOYSA-N -1 2 257.280 2.305 20 30 CEEDLM CCC(=O)c1ccc(O)c([N-]S(=O)(=O)[C@H](C#N)CC)c1 ZINC000416967083 395098887 /nfs/dbraw/zinc/09/88/87/395098887.db2.gz WNXRENMBSIYEGX-JTQLQIEISA-N -1 2 296.348 2.029 20 30 CEEDLM