smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCCn1ncc2c1nc[nH+]c2NCCNC(=O)C1CC1 ZINC000097199844 230386645 /nfs/dbraw/zinc/38/66/45/230386645.db2.gz QZRNAFSFPOSHTI-UHFFFAOYSA-N 1 2 299.338 0.678 50 30 CCEALO C[C@H](C[NH+]1CCOCC1)OC(=O)c1c[nH]c(C#N)c1 ZINC000097107127 349628733 /nfs/dbraw/zinc/62/87/33/349628733.db2.gz JBONKEUQEWPGQM-SNVBAGLBSA-N 1 2 263.297 0.764 50 30 CCEALO C[N@@H+]1CCc2c(C#N)c(Cl)nc(NCCO)c2C1 ZINC000013764904 348030350 /nfs/dbraw/zinc/03/03/50/348030350.db2.gz GMLRBJJTRDGGTP-UHFFFAOYSA-N 1 2 266.732 0.999 50 30 CCEALO C[N@H+]1CCc2c(C#N)c(Cl)nc(NCCO)c2C1 ZINC000013764904 348030356 /nfs/dbraw/zinc/03/03/56/348030356.db2.gz GMLRBJJTRDGGTP-UHFFFAOYSA-N 1 2 266.732 0.999 50 30 CCEALO O=C(NCC#CC[NH+]1CCOCC1)c1cc(C2CC2)on1 ZINC000075164882 349025873 /nfs/dbraw/zinc/02/58/73/349025873.db2.gz JQAUUIWNKLYJIW-UHFFFAOYSA-N 1 2 289.335 0.617 50 30 CCEALO Cc1ccc([N+](=O)[O-])cc1NC(=[NH2+])NO[N+](=O)[O-] ZINC000085210614 349329998 /nfs/dbraw/zinc/32/99/98/349329998.db2.gz NKEKFGDSLGKSTH-UHFFFAOYSA-N 1 2 255.190 0.753 50 30 CCEALO N#Cc1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cn1 ZINC000091212636 180112376 /nfs/dbraw/zinc/11/23/76/180112376.db2.gz SOYHNYUONKCXEQ-UHFFFAOYSA-N 1 2 291.336 0.518 50 30 CCEALO C[C@H](CNc1nccnc1C#N)[N@@H+]1CCOC[C@@H]1C ZINC000106851691 186142229 /nfs/dbraw/zinc/14/22/29/186142229.db2.gz WIXFSOXGPKOIAO-MNOVXSKESA-N 1 2 261.329 0.869 50 30 CCEALO C[C@H](CNc1nccnc1C#N)[N@H+]1CCOC[C@@H]1C ZINC000106851691 186142231 /nfs/dbraw/zinc/14/22/31/186142231.db2.gz WIXFSOXGPKOIAO-MNOVXSKESA-N 1 2 261.329 0.869 50 30 CCEALO C=CCN(CCO)c1cc(N2CCOCC2)[nH+]cn1 ZINC000170614719 350848617 /nfs/dbraw/zinc/84/86/17/350848617.db2.gz ZHWWQZRUJFCURD-UHFFFAOYSA-N 1 2 264.329 0.298 50 30 CCEALO C=CCN(CCO)c1cc(N2CCOCC2)nc[nH+]1 ZINC000170614719 350848619 /nfs/dbraw/zinc/84/86/19/350848619.db2.gz ZHWWQZRUJFCURD-UHFFFAOYSA-N 1 2 264.329 0.298 50 30 CCEALO C=CCN(CCOC)c1cc(N2CCOCC2)[nH+]cn1 ZINC000192360016 351787211 /nfs/dbraw/zinc/78/72/11/351787211.db2.gz FLQMHUSASGYDOZ-UHFFFAOYSA-N 1 2 278.356 0.952 50 30 CCEALO C=CCN(CCOC)c1cc(N2CCOCC2)nc[nH+]1 ZINC000192360016 351787215 /nfs/dbraw/zinc/78/72/15/351787215.db2.gz FLQMHUSASGYDOZ-UHFFFAOYSA-N 1 2 278.356 0.952 50 30 CCEALO OCCN(C=[NH+]C1=NN(c2ccccc2)CC1)CCO ZINC000252615107 352520743 /nfs/dbraw/zinc/52/07/43/352520743.db2.gz JOYJSHRQZUDDMJ-UHFFFAOYSA-N 1 2 276.340 0.525 50 30 CCEALO CC(C)NC(=O)C[N@H+](C)CC(=O)NC1(C#N)CCCC1 ZINC000007923803 388765182 /nfs/dbraw/zinc/76/51/82/388765182.db2.gz ITXVSGAQCJHKIC-UHFFFAOYSA-N 1 2 280.372 0.395 50 30 CCEALO CC(C)NC(=O)C[N@@H+](C)CC(=O)NC1(C#N)CCCC1 ZINC000007923803 388765185 /nfs/dbraw/zinc/76/51/85/388765185.db2.gz ITXVSGAQCJHKIC-UHFFFAOYSA-N 1 2 280.372 0.395 50 30 CCEALO CN(CCC#N)C(=O)C[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000058229707 388935576 /nfs/dbraw/zinc/93/55/76/388935576.db2.gz ARMSCSGOAFWHBH-UHFFFAOYSA-N 1 2 275.356 0.961 50 30 CCEALO C[N+](=O)C[C@H]([N+](=O)[O-])S(=O)(=O)c1ccccc1 ZINC000005282702 170082493 /nfs/dbraw/zinc/08/24/93/170082493.db2.gz DDENWOSXLNBNKU-YIXGCBLDSA-N 1 2 258.255 0.274 50 30 CCEALO Cn1nnnc1N1CCC[C@@H]2C[N@H+](CCC#N)C[C@H]21 ZINC000107575989 411699128 /nfs/dbraw/zinc/69/91/28/411699128.db2.gz MECVGXPTZYUEIW-GHMZBOCLSA-N 1 2 261.333 0.024 50 30 CCEALO Cn1nnnc1N1CCC[C@@H]2C[N@@H+](CCC#N)C[C@H]21 ZINC000107575989 411699132 /nfs/dbraw/zinc/69/91/32/411699132.db2.gz MECVGXPTZYUEIW-GHMZBOCLSA-N 1 2 261.333 0.024 50 30 CCEALO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000020405860 171182702 /nfs/dbraw/zinc/18/27/02/171182702.db2.gz PRKJLXYIPKTJFN-ZDUSSCGKSA-N 1 2 262.309 0.630 50 30 CCEALO COc1ccc(C(N)=[NH+]OCc2nc(N(C)C)no2)cc1 ZINC000225827432 230399898 /nfs/dbraw/zinc/39/98/98/230399898.db2.gz AXANLLRQDNRHTF-UHFFFAOYSA-N 1 2 291.311 0.981 50 30 CCEALO CCNS(=O)(=O)[C@@H]1CC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000097051849 349625315 /nfs/dbraw/zinc/62/53/15/349625315.db2.gz AKGDIINNNCTPJP-GFCCVEGCSA-N 1 2 283.353 0.665 50 30 CCEALO CCNS(=O)(=O)[C@@H]1CC[N@@H+](Cc2ccc(C#N)o2)C1 ZINC000097051849 349625316 /nfs/dbraw/zinc/62/53/16/349625316.db2.gz AKGDIINNNCTPJP-GFCCVEGCSA-N 1 2 283.353 0.665 50 30 CCEALO N#Cc1cc(C#N)c(SCC[NH+]2CCOCC2)nc1N ZINC000019816432 348070789 /nfs/dbraw/zinc/07/07/89/348070789.db2.gz UVTYSDKBWGAGRM-UHFFFAOYSA-N 1 2 289.364 0.831 50 30 CCEALO C[C@H](C(N)=O)[NH+]1CCN(c2ccc(C#N)cc2F)CC1 ZINC000058328154 348625297 /nfs/dbraw/zinc/62/52/97/348625297.db2.gz YYWCRZCSDOOWGG-SNVBAGLBSA-N 1 2 276.315 0.693 50 30 CCEALO CC[C@@H]1CN(C(=O)CO[NH+]=C(N)c2ccccc2)CCO1 ZINC000064948081 388942603 /nfs/dbraw/zinc/94/26/03/388942603.db2.gz SRBDIIIUTFYEFI-CYBMUJFWSA-N 1 2 291.351 0.961 50 30 CCEALO C[C@H]1OCC[N@H+](CCC(=O)N(C)CCC#N)[C@@H]1C(N)=O ZINC000330571558 389242308 /nfs/dbraw/zinc/24/23/08/389242308.db2.gz PACSQESZMTYEAB-PWSUYJOCSA-N 1 2 282.344 0.373 50 30 CCEALO C[C@H]1OCC[N@@H+](CCC(=O)N(C)CCC#N)[C@@H]1C(N)=O ZINC000330571558 389242310 /nfs/dbraw/zinc/24/23/10/389242310.db2.gz PACSQESZMTYEAB-PWSUYJOCSA-N 1 2 282.344 0.373 50 30 CCEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(c2nccs2)CC1 ZINC000021335759 171302836 /nfs/dbraw/zinc/30/28/36/171302836.db2.gz CNCQANDGAMTBCS-LLVKDONJSA-N 1 2 280.397 0.956 50 30 CCEALO Cc1[nH]c(C[N@@H+]2CCN3C(=O)OC[C@H]3C2)cc1C#N ZINC000670446174 545235456 /nfs/dbraw/zinc/23/54/56/545235456.db2.gz GJLITGOILUNSGF-GFCCVEGCSA-N 1 2 260.297 0.831 50 30 CCEALO Cc1[nH]c(C[N@H+]2CCN3C(=O)OC[C@H]3C2)cc1C#N ZINC000670446174 545235457 /nfs/dbraw/zinc/23/54/57/545235457.db2.gz GJLITGOILUNSGF-GFCCVEGCSA-N 1 2 260.297 0.831 50 30 CCEALO C#CCCC1(CCC(=O)NC[C@@H]2C[N@H+](C)CCO2)N=N1 ZINC000952881086 841586268 /nfs/dbraw/zinc/58/62/68/841586268.db2.gz DXWBLTGSJAHQTE-GFCCVEGCSA-N 1 2 278.356 0.789 50 30 CCEALO C#CCCC1(CCC(=O)NC[C@@H]2C[N@@H+](C)CCO2)N=N1 ZINC000952881086 841586273 /nfs/dbraw/zinc/58/62/73/841586273.db2.gz DXWBLTGSJAHQTE-GFCCVEGCSA-N 1 2 278.356 0.789 50 30 CCEALO C#CCCN1CC[NH+]([C@@H](C)C(=O)N(C)C(C)C)CC1 ZINC000095989347 185057625 /nfs/dbraw/zinc/05/76/25/185057625.db2.gz APCIUEMXSWGFSM-AWEZNQCLSA-N 1 2 265.401 0.883 50 30 CCEALO CCN(CC)c1ccc(C=[NH+]NC(N)=N[N+](=O)[O-])c(O)c1 ZINC000003118117 347977866 /nfs/dbraw/zinc/97/78/66/347977866.db2.gz AYTAPSMBMWOFAM-RIYZIHGNSA-N 1 2 294.315 0.878 50 30 CCEALO N#CCCn1ncc2c1nc[nH+]c2N[C@H]1CCCCNC1=O ZINC000065533107 348720645 /nfs/dbraw/zinc/72/06/45/348720645.db2.gz AXQHOFZGULWUFX-NSHDSACASA-N 1 2 299.338 0.821 50 30 CCEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2nccs2)CC1 ZINC000021335762 171303012 /nfs/dbraw/zinc/30/30/12/171303012.db2.gz CNCQANDGAMTBCS-NSHDSACASA-N 1 2 280.397 0.956 50 30 CCEALO CC#CCNC(=O)NC[C@H](C)[N@@H+]1CCOC[C@@H]1C ZINC000095977504 185052468 /nfs/dbraw/zinc/05/24/68/185052468.db2.gz WNUKAXLHZLFEMM-RYUDHWBXSA-N 1 2 253.346 0.418 50 30 CCEALO CC#CCNC(=O)NC[C@H](C)[N@H+]1CCOC[C@@H]1C ZINC000095977504 185052470 /nfs/dbraw/zinc/05/24/70/185052470.db2.gz WNUKAXLHZLFEMM-RYUDHWBXSA-N 1 2 253.346 0.418 50 30 CCEALO C=CCNC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000020027103 348076217 /nfs/dbraw/zinc/07/62/17/348076217.db2.gz NONPCJMVLCMGOO-UHFFFAOYSA-N 1 2 260.341 0.506 50 30 CCEALO N#Cc1ccnc(N2CC[NH+](CC(=O)NC3CC3)CC2)c1 ZINC000029444240 348112334 /nfs/dbraw/zinc/11/23/34/348112334.db2.gz KASDTDZXPWUTNR-UHFFFAOYSA-N 1 2 285.351 0.354 50 30 CCEALO C#CC[N@@H+](CC#CC)CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000195531493 351918480 /nfs/dbraw/zinc/91/84/80/351918480.db2.gz HEQHAQQKFFDMQW-KBPBESRZSA-N 1 2 262.353 0.581 50 30 CCEALO C#CC[N@H+](CC#CC)CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000195531493 351918483 /nfs/dbraw/zinc/91/84/83/351918483.db2.gz HEQHAQQKFFDMQW-KBPBESRZSA-N 1 2 262.353 0.581 50 30 CCEALO CC[C@@H](C(N)=O)[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000263739196 352594515 /nfs/dbraw/zinc/59/45/15/352594515.db2.gz DWPVCLBINYVQII-ZDUSSCGKSA-N 1 2 272.352 0.944 50 30 CCEALO C=CCNC(=O)COC(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000095466458 256870389 /nfs/dbraw/zinc/87/03/89/256870389.db2.gz GDYDKBXCLLUUIO-UHFFFAOYSA-N 1 2 286.291 0.726 50 30 CCEALO CC(C)(C)C[N@H+](CCC#N)CC(=O)N1CCNC1=O ZINC000071897241 388958555 /nfs/dbraw/zinc/95/85/55/388958555.db2.gz BCBHCBPZTRGFHT-UHFFFAOYSA-N 1 2 266.345 0.800 50 30 CCEALO CC(C)(C)C[N@@H+](CCC#N)CC(=O)N1CCNC1=O ZINC000071897241 388958559 /nfs/dbraw/zinc/95/85/59/388958559.db2.gz BCBHCBPZTRGFHT-UHFFFAOYSA-N 1 2 266.345 0.800 50 30 CCEALO Cn1nnnc1N1CCC[C@H]2C[N@H+](CCC#N)C[C@H]21 ZINC000107575992 411698757 /nfs/dbraw/zinc/69/87/57/411698757.db2.gz MECVGXPTZYUEIW-WDEREUQCSA-N 1 2 261.333 0.024 50 30 CCEALO Cn1nnnc1N1CCC[C@H]2C[N@@H+](CCC#N)C[C@H]21 ZINC000107575992 411698759 /nfs/dbraw/zinc/69/87/59/411698759.db2.gz MECVGXPTZYUEIW-WDEREUQCSA-N 1 2 261.333 0.024 50 30 CCEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)N3CCC3)CC2)cc1 ZINC000071802064 176266004 /nfs/dbraw/zinc/26/60/04/176266004.db2.gz KLDVYTJBYRXDNM-UHFFFAOYSA-N 1 2 298.390 0.908 50 30 CCEALO N#Cc1ccc(CN2CC[NH+](CC(=O)N3CCC3)CC2)cc1 ZINC000071802064 176266006 /nfs/dbraw/zinc/26/60/06/176266006.db2.gz KLDVYTJBYRXDNM-UHFFFAOYSA-N 1 2 298.390 0.908 50 30 CCEALO COCCn1cnnc1[C@H](C)[NH2+]Cc1c[nH]c(C#N)c1 ZINC000952868677 841572253 /nfs/dbraw/zinc/57/22/53/841572253.db2.gz CNDLLVHVTSUKSV-JTQLQIEISA-N 1 2 274.328 0.975 50 30 CCEALO Cn1cc(C[N@H+](C)C[C@@H](O)c2ccc(C#N)cc2)nn1 ZINC000690574358 847993185 /nfs/dbraw/zinc/99/31/85/847993185.db2.gz JLGLAFXRANOHQO-CQSZACIVSA-N 1 2 271.324 0.852 50 30 CCEALO Cn1cc(C[N@@H+](C)C[C@@H](O)c2ccc(C#N)cc2)nn1 ZINC000690574358 847993189 /nfs/dbraw/zinc/99/31/89/847993189.db2.gz JLGLAFXRANOHQO-CQSZACIVSA-N 1 2 271.324 0.852 50 30 CCEALO N#Cc1c(=O)[nH]cc(/C=[NH+]/NCCO)c1Nc1ccccc1 ZINC000013521893 230371191 /nfs/dbraw/zinc/37/11/91/230371191.db2.gz GGXUKRVRWNTSSP-VXLYETTFSA-N 1 2 297.318 0.906 50 30 CCEALO COc1cc(N2CCOCC2)ccc1/C=[NH+]/NC(N)=S ZINC000000034068 347936740 /nfs/dbraw/zinc/93/67/40/347936740.db2.gz VLPRUSHWXDMSRA-OQLLNIDSSA-N 1 2 294.380 0.699 50 30 CCEALO N#Cc1ccc(F)c(CN2CC[NH+](CC(N)=O)CC2)c1 ZINC000054978499 348566839 /nfs/dbraw/zinc/56/68/39/348566839.db2.gz NEXFNZWFHHGHFU-UHFFFAOYSA-N 1 2 276.315 0.300 50 30 CCEALO N#CCCn1ncc2c1nc[nH+]c2N[C@@H]1CCCCNC1=O ZINC000065533102 348720401 /nfs/dbraw/zinc/72/04/01/348720401.db2.gz AXQHOFZGULWUFX-LLVKDONJSA-N 1 2 299.338 0.821 50 30 CCEALO COC[C@@H](O)C[NH+]1CC(Oc2ccc(C#N)cc2)C1 ZINC000158555750 188381397 /nfs/dbraw/zinc/38/13/97/188381397.db2.gz PWCDEJKMGNFAQS-LBPRGKRZSA-N 1 2 262.309 0.629 50 30 CCEALO C[C@@H]1CCC[C@@]1(C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000097080673 389066548 /nfs/dbraw/zinc/06/65/48/389066548.db2.gz ILQWWZCHQNYQDQ-MDZLAQPJSA-N 1 2 251.330 0.516 50 30 CCEALO C[C@@H]1CCC[C@@]1(C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000097080673 389066550 /nfs/dbraw/zinc/06/65/50/389066550.db2.gz ILQWWZCHQNYQDQ-MDZLAQPJSA-N 1 2 251.330 0.516 50 30 CCEALO C[NH+]1CCN(N/C=C2/C(=O)Oc3ccccc3C2=O)CC1 ZINC000005601320 276928644 /nfs/dbraw/zinc/92/86/44/276928644.db2.gz TZZHLHIJXFWNKW-ZRDIBKRKSA-N 1 2 287.319 0.424 50 30 CCEALO N#CCC[C@H](C#N)CNC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000106789276 349732041 /nfs/dbraw/zinc/73/20/41/349732041.db2.gz WMIKIGFEUPGWAW-TZMCWYRMSA-N 1 2 262.357 0.883 50 30 CCEALO N#CCC[C@H](C#N)CNC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000106789276 349732044 /nfs/dbraw/zinc/73/20/44/349732044.db2.gz WMIKIGFEUPGWAW-TZMCWYRMSA-N 1 2 262.357 0.883 50 30 CCEALO COc1ccc(CNC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000019944482 348075014 /nfs/dbraw/zinc/07/50/14/348075014.db2.gz IYHMRFGGWBPIBO-UHFFFAOYSA-N 1 2 287.323 0.823 50 30 CCEALO C[C@H]1COCCN1c1[nH+]cnc2c1cnn2CCC#N ZINC000065520671 348720548 /nfs/dbraw/zinc/72/05/48/348720548.db2.gz PSBCJQXADZYQPH-JTQLQIEISA-N 1 2 272.312 0.965 50 30 CCEALO C#CCCNC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000072282441 348919189 /nfs/dbraw/zinc/91/91/89/348919189.db2.gz KKVHLAYYEVSHBL-CQSZACIVSA-N 1 2 297.424 0.517 50 30 CCEALO Cn1nnnc1N1CCC[C@@H]2C[N@H+](CCC#N)C[C@@H]21 ZINC000089741473 349403613 /nfs/dbraw/zinc/40/36/13/349403613.db2.gz MECVGXPTZYUEIW-MNOVXSKESA-N 1 2 261.333 0.024 50 30 CCEALO Cn1nnnc1N1CCC[C@@H]2C[N@@H+](CCC#N)C[C@@H]21 ZINC000089741473 349403616 /nfs/dbraw/zinc/40/36/16/349403616.db2.gz MECVGXPTZYUEIW-MNOVXSKESA-N 1 2 261.333 0.024 50 30 CCEALO N#Cc1c(F)cccc1N1CCC[N@@H+](CC(N)=O)CC1 ZINC000060355839 388936538 /nfs/dbraw/zinc/93/65/38/388936538.db2.gz HPFIOPSKWWWPAQ-UHFFFAOYSA-N 1 2 276.315 0.695 50 30 CCEALO N#Cc1c(F)cccc1N1CCC[N@H+](CC(N)=O)CC1 ZINC000060355839 388936543 /nfs/dbraw/zinc/93/65/43/388936543.db2.gz HPFIOPSKWWWPAQ-UHFFFAOYSA-N 1 2 276.315 0.695 50 30 CCEALO C#CCNC(=O)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000080619795 388998328 /nfs/dbraw/zinc/99/83/28/388998328.db2.gz CSTAVKJXLZJXCH-GFCCVEGCSA-N 1 2 251.330 0.126 50 30 CCEALO Cc1ccc(NC(=[NH2+])Nc2ncc(C(N)=O)cn2)cc1 ZINC000072448714 327110886 /nfs/dbraw/zinc/11/08/86/327110886.db2.gz DFEMCDIDLOEGBD-UHFFFAOYSA-N 1 2 270.296 0.942 50 30 CCEALO C#CC[NH+]1CCN(CC(=O)NCCc2ccccc2)CC1 ZINC000089261739 349380636 /nfs/dbraw/zinc/38/06/36/349380636.db2.gz FQMJXVWUWDPTED-UHFFFAOYSA-N 1 2 285.391 0.596 50 30 CCEALO C#CCN1CC[NH+](CC(=O)NCCc2ccccc2)CC1 ZINC000089261739 349380640 /nfs/dbraw/zinc/38/06/40/349380640.db2.gz FQMJXVWUWDPTED-UHFFFAOYSA-N 1 2 285.391 0.596 50 30 CCEALO C#CCN1CC[NH+]([C@H](C)C(=O)N(CC)CC)CC1 ZINC000089946969 349415794 /nfs/dbraw/zinc/41/57/94/349415794.db2.gz ZBJYLEJXMJTFOW-CYBMUJFWSA-N 1 2 251.374 0.494 50 30 CCEALO C#CC[NH+]1CCN([C@H](C)C(=O)N(CC)CC)CC1 ZINC000089946969 349415795 /nfs/dbraw/zinc/41/57/95/349415795.db2.gz ZBJYLEJXMJTFOW-CYBMUJFWSA-N 1 2 251.374 0.494 50 30 CCEALO CCCNC(=O)C[NH+]1CCN(C[C@H](C#N)CCC#N)CC1 ZINC000025231816 171451430 /nfs/dbraw/zinc/45/14/30/171451430.db2.gz BIPVEDVEQJPRSA-AWEZNQCLSA-N 1 2 291.399 0.574 50 30 CCEALO N#Cc1ccsc1C(=O)N1CC[NH+](CCO)CC1 ZINC000078783454 177387990 /nfs/dbraw/zinc/38/79/90/177387990.db2.gz QAFURMWQOPQBLB-UHFFFAOYSA-N 1 2 265.338 0.370 50 30 CCEALO C#C[C@@H](CO)NC(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000685942574 545871328 /nfs/dbraw/zinc/87/13/28/545871328.db2.gz XEWKHNUTPUGPQH-ZDUSSCGKSA-N 1 2 288.351 0.475 50 30 CCEALO N#Cc1cnc(N2CCC(Cn3cc[nH+]c3)CC2)nc1N 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30 CCEALO CCCCNC(=O)C[NH+]1CCN([C@@H](C)CC#N)CC1 ZINC000047264996 411647622 /nfs/dbraw/zinc/64/76/22/411647622.db2.gz XXTKHUIIIGASKI-ZDUSSCGKSA-N 1 2 266.389 0.822 50 30 CCEALO O=C1c2ccccc2C(=O)N1CC#CC[NH+]1CCOCC1 ZINC000075172919 280331604 /nfs/dbraw/zinc/33/16/04/280331604.db2.gz GZKPHHNOEWMVEL-UHFFFAOYSA-N 1 2 284.315 0.618 50 30 CCEALO C=CCc1ccccc1OC[C@H](O)C[N@@H+]1CCNC(=O)C1 ZINC000032774677 527263664 /nfs/dbraw/zinc/26/36/64/527263664.db2.gz JLYHWZYJRXUDTK-CQSZACIVSA-N 1 2 290.363 0.587 50 30 CCEALO C=CCc1ccccc1OC[C@H](O)C[N@H+]1CCNC(=O)C1 ZINC000032774677 527263666 /nfs/dbraw/zinc/26/36/66/527263666.db2.gz JLYHWZYJRXUDTK-CQSZACIVSA-N 1 2 290.363 0.587 50 30 CCEALO N#Cc1cnc(N2CC[NH+](CCO)CC2)c(Cl)c1 ZINC000069772157 348860525 /nfs/dbraw/zinc/86/05/25/348860525.db2.gz FQQIDTDSGJUGLA-UHFFFAOYSA-N 1 2 266.732 0.721 50 30 CCEALO COC(=O)C=C(NNc1nc(C)cc(C)[nH+]1)C(=O)OC ZINC000004776916 290876028 /nfs/dbraw/zinc/87/60/28/290876028.db2.gz AGCSKRGLLDVCEL-OQLLNIDSSA-N 1 2 280.284 0.597 50 30 CCEALO CN(C[C@@H](O)C[NH+]1CCOCC1)c1ccc(C#N)cc1F ZINC000081015740 349240377 /nfs/dbraw/zinc/24/03/77/349240377.db2.gz HYEIQKGLJDVKOI-CYBMUJFWSA-N 1 2 293.342 0.827 50 30 CCEALO CCn1cc(C[N@@H+]2CCO[C@@H](C(=O)N(C)C)C2)cc1C#N ZINC000584888998 359229474 /nfs/dbraw/zinc/22/94/74/359229474.db2.gz VBXKEBATEVKJQQ-CQSZACIVSA-N 1 2 290.367 0.669 50 30 CCEALO CCn1cc(C[N@H+]2CCO[C@@H](C(=O)N(C)C)C2)cc1C#N ZINC000584888998 359229475 /nfs/dbraw/zinc/22/94/75/359229475.db2.gz VBXKEBATEVKJQQ-CQSZACIVSA-N 1 2 290.367 0.669 50 30 CCEALO C=CCNC(=O)C[NH+]1CCN(Cc2ccccc2C#N)CC1 ZINC000023266252 388803131 /nfs/dbraw/zinc/80/31/31/388803131.db2.gz NGAZGIKFOWMDBU-UHFFFAOYSA-N 1 2 298.390 0.978 50 30 CCEALO CCCCNC(=O)C[NH+]1CCN([C@H](C)CC#N)CC1 ZINC000047264998 411646343 /nfs/dbraw/zinc/64/63/43/411646343.db2.gz XXTKHUIIIGASKI-CYBMUJFWSA-N 1 2 266.389 0.822 50 30 CCEALO CCOC(=O)CCOCC#CC[NH+]1CCOCC1 ZINC000019771543 348069047 /nfs/dbraw/zinc/06/90/47/348069047.db2.gz MJOKYVGUTVIMMI-UHFFFAOYSA-N 1 2 255.314 0.292 50 30 CCEALO C=CCNC(=O)[C@H](C)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000072312007 348920801 /nfs/dbraw/zinc/92/08/01/348920801.db2.gz KIIXHYUCBOCLRL-NEPJUHHUSA-N 1 2 296.440 0.786 50 30 CCEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C2=NC[C@@H](C)S2)CC1 ZINC000072312007 348920806 /nfs/dbraw/zinc/92/08/06/348920806.db2.gz KIIXHYUCBOCLRL-NEPJUHHUSA-N 1 2 296.440 0.786 50 30 CCEALO COC(=O)C[N@@H+]1CCCN(c2ccc(C#N)nc2)CC1 ZINC000134884372 350378863 /nfs/dbraw/zinc/37/88/63/350378863.db2.gz KKAZSKWODNHVEH-UHFFFAOYSA-N 1 2 274.324 0.638 50 30 CCEALO COC(=O)C[N@H+]1CCCN(c2ccc(C#N)nc2)CC1 ZINC000134884372 350378864 /nfs/dbraw/zinc/37/88/64/350378864.db2.gz KKAZSKWODNHVEH-UHFFFAOYSA-N 1 2 274.324 0.638 50 30 CCEALO C#CC[N@H+](C)CCNS(=O)(=O)c1ccccc1 ZINC000170611968 350848450 /nfs/dbraw/zinc/84/84/50/350848450.db2.gz GFFBJOREDLCECD-UHFFFAOYSA-N 1 2 252.339 0.530 50 30 CCEALO C#CC[N@@H+](C)CCNS(=O)(=O)c1ccccc1 ZINC000170611968 350848452 /nfs/dbraw/zinc/84/84/52/350848452.db2.gz GFFBJOREDLCECD-UHFFFAOYSA-N 1 2 252.339 0.530 50 30 CCEALO N#Cc1ncn(CC[N@H+]2C[C@H]3CC[C@@H](C2)O3)c1C#N ZINC000329839033 354263464 /nfs/dbraw/zinc/26/34/64/354263464.db2.gz VWPOOHMYVJELJA-PHIMTYICSA-N 1 2 257.297 0.490 50 30 CCEALO N#Cc1ncn(CC[N@@H+]2C[C@H]3CC[C@@H](C2)O3)c1C#N ZINC000329839033 354263470 /nfs/dbraw/zinc/26/34/70/354263470.db2.gz VWPOOHMYVJELJA-PHIMTYICSA-N 1 2 257.297 0.490 50 30 CCEALO C[N@@H+](CC(N)=O)C[C@@H]1CN([C@@H]2CC[C@@H](C#N)C2)CCO1 ZINC000330446390 389230479 /nfs/dbraw/zinc/23/04/79/389230479.db2.gz HQFBVTFPTQKOAS-JHJVBQTASA-N 1 2 280.372 0.847 50 30 CCEALO C[N@H+](CC(N)=O)C[C@@H]1CN([C@@H]2CC[C@@H](C#N)C2)CCO1 ZINC000330446390 389230481 /nfs/dbraw/zinc/23/04/81/389230481.db2.gz HQFBVTFPTQKOAS-JHJVBQTASA-N 1 2 280.372 0.847 50 30 CCEALO N#Cc1ccc(C(=O)N2CCn3c[nH+]cc3C2)cn1 ZINC000072130867 176321504 /nfs/dbraw/zinc/32/15/04/176321504.db2.gz XYZSWZQJKXDKGE-UHFFFAOYSA-N 1 2 253.265 0.806 50 30 CCEALO Cc1cc(=O)n(CC[NH+]2CCC[C@@H](C#N)C2)c(=O)[nH]1 ZINC000253536952 566832976 /nfs/dbraw/zinc/83/29/76/566832976.db2.gz RIIBEZJZJNGFRF-NSHDSACASA-N 1 2 262.313 0.493 50 30 CCEALO C=C(C[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1)C(=O)OCC ZINC000078809072 349154111 /nfs/dbraw/zinc/15/41/11/349154111.db2.gz IYOJMTRQAYCZRH-ZDUSSCGKSA-N 1 2 296.367 0.429 50 30 CCEALO CC#CCN1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000088596173 349369481 /nfs/dbraw/zinc/36/94/81/349369481.db2.gz MXCDSRGZRZYWBO-CQSZACIVSA-N 1 2 263.385 0.638 50 30 CCEALO CC#CC[NH+]1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000088596173 349369485 /nfs/dbraw/zinc/36/94/85/349369485.db2.gz MXCDSRGZRZYWBO-CQSZACIVSA-N 1 2 263.385 0.638 50 30 CCEALO C[NH+]=c1sc(=O)n2c3cccnc3n(C)c2c1C#N ZINC000252666442 352521571 /nfs/dbraw/zinc/52/15/71/352521571.db2.gz BMQJGKKKQXPUKT-UHFFFAOYSA-N 1 2 271.305 0.650 50 30 CCEALO Cc1c(C[N@H+]2CCc3c(c(CO)nn3C)C2)cc(C#N)n1C ZINC000584899094 359239427 /nfs/dbraw/zinc/23/94/27/359239427.db2.gz NAZDUWREEKXZDQ-UHFFFAOYSA-N 1 2 299.378 0.989 50 30 CCEALO Cc1c(C[N@@H+]2CCc3c(c(CO)nn3C)C2)cc(C#N)n1C ZINC000584899094 359239432 /nfs/dbraw/zinc/23/94/32/359239432.db2.gz NAZDUWREEKXZDQ-UHFFFAOYSA-N 1 2 299.378 0.989 50 30 CCEALO Cn1cc(CN(CCC#N)CC[NH+]2CCOCC2)cn1 ZINC000095423584 256880773 /nfs/dbraw/zinc/88/07/73/256880773.db2.gz UMFYXIIRTJKNTE-UHFFFAOYSA-N 1 2 277.372 0.468 50 30 CCEALO C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1[NH+]1CCOCC1 ZINC000076053868 300107868 /nfs/dbraw/zinc/10/78/68/300107868.db2.gz QXAFDFGPFHSVEE-QWHCGFSZSA-N 1 2 277.368 0.859 50 30 CCEALO O=C1C[N@H+](Cc2cc(C#CCO)cs2)CCCN1 ZINC000087885385 649634300 /nfs/dbraw/zinc/63/43/00/649634300.db2.gz MZWRSCRXUIFDEG-UHFFFAOYSA-N 1 2 264.350 0.414 50 30 CCEALO O=C1C[N@@H+](Cc2cc(C#CCO)cs2)CCCN1 ZINC000087885385 649634302 /nfs/dbraw/zinc/63/43/02/649634302.db2.gz MZWRSCRXUIFDEG-UHFFFAOYSA-N 1 2 264.350 0.414 50 30 CCEALO CN(C[C@H](O)C[NH+]1CCOCC1)c1ccc(C#N)cc1F ZINC000081015739 349239839 /nfs/dbraw/zinc/23/98/39/349239839.db2.gz HYEIQKGLJDVKOI-ZDUSSCGKSA-N 1 2 293.342 0.827 50 30 CCEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029447592 388827311 /nfs/dbraw/zinc/82/73/11/388827311.db2.gz LYRMWLWMLBWMKN-ZDUSSCGKSA-N 1 2 299.378 0.766 50 30 CCEALO COc1ccc(C(N)=[NH+]OCC(=O)N2CCCC2)cc1 ZINC000048610501 388895102 /nfs/dbraw/zinc/89/51/02/388895102.db2.gz NJKZJHXXSCJWDP-UHFFFAOYSA-N 1 2 277.324 0.955 50 30 CCEALO C[C@@H](C(=O)N(C)CCC#N)[NH+]1CC(n2cccn2)C1 ZINC000071879078 388958857 /nfs/dbraw/zinc/95/88/57/388958857.db2.gz BXFNPXJZCBGFIR-NSHDSACASA-N 1 2 261.329 0.500 50 30 CCEALO C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(C(=O)OCC)CC1 ZINC000020668499 171269330 /nfs/dbraw/zinc/26/93/30/171269330.db2.gz BBYRIFOIBFFQBV-CYBMUJFWSA-N 1 2 298.383 0.550 50 30 CCEALO C=C(C)CN(CC)C(=O)C[NH+]1CCN(C(C)=O)CC1 ZINC000040468288 174276614 /nfs/dbraw/zinc/27/66/14/174276614.db2.gz BVWABVJFPPCIDV-UHFFFAOYSA-N 1 2 267.373 0.575 50 30 CCEALO C#CC[NH+]1CCN(c2ncc(Br)cn2)CC1 ZINC000045944841 518270760 /nfs/dbraw/zinc/27/07/60/518270760.db2.gz VFNYILYPJKXGKF-UHFFFAOYSA-N 1 2 281.157 0.994 50 30 CCEALO C#CCN1CCN(C(=O)[C@H]2CCc3c[nH+]cn3C2)CC1 ZINC000521396479 566977778 /nfs/dbraw/zinc/97/77/78/566977778.db2.gz ZIHIUQQUVVKJHN-ZDUSSCGKSA-N 1 2 272.352 0.223 50 30 CCEALO N#Cc1cnc(N2CC[NH+](Cc3cncnc3)CC2)nc1N ZINC000067774462 348784654 /nfs/dbraw/zinc/78/46/54/348784654.db2.gz PRRWFAAPWPUTHV-UHFFFAOYSA-N 1 2 296.338 0.043 50 30 CCEALO C=CCN1C[C@H](C(=O)N2CCn3c[nH+]cc3C2)CCC1=O ZINC000072473829 388964265 /nfs/dbraw/zinc/96/42/65/388964265.db2.gz GPDZAAFUTWTFIP-GFCCVEGCSA-N 1 2 288.351 0.650 50 30 CCEALO C=CCN(Cc1[nH]cc[nH+]1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000065432039 388942628 /nfs/dbraw/zinc/94/26/28/388942628.db2.gz ZSKCDZNCHVUHBY-LBPRGKRZSA-N 1 2 269.370 0.975 50 30 CCEALO C[C@@H]1CCC[C@]1(C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000108494918 411700280 /nfs/dbraw/zinc/70/02/80/411700280.db2.gz ILQWWZCHQNYQDQ-NQBHXWOUSA-N 1 2 251.330 0.516 50 30 CCEALO C[C@@H]1CCC[C@]1(C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000108494918 411700286 /nfs/dbraw/zinc/70/02/86/411700286.db2.gz ILQWWZCHQNYQDQ-NQBHXWOUSA-N 1 2 251.330 0.516 50 30 CCEALO CN1c2ccccc2N(C)C1=C1C(=N)N([NH3+])CC1=O ZINC000334157782 277217401 /nfs/dbraw/zinc/21/74/01/277217401.db2.gz DOIILVAGYPBPRN-UHFFFAOYSA-N 1 2 257.297 0.520 50 30 CCEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(Cc2cc(C)no2)CC1 ZINC000022254980 388796762 /nfs/dbraw/zinc/79/67/62/388796762.db2.gz LUTXQIRQTGUVAH-CYBMUJFWSA-N 1 2 292.383 0.791 50 30 CCEALO C=CCNC(=O)[C@@H](C)N1CC[NH+](Cc2cc(C)no2)CC1 ZINC000022254980 388796766 /nfs/dbraw/zinc/79/67/66/388796766.db2.gz LUTXQIRQTGUVAH-CYBMUJFWSA-N 1 2 292.383 0.791 50 30 CCEALO CC[C@H](O)C[N@@H+]1CCN(c2ccccc2C#N)C(=O)C1 ZINC000091892572 135074594 /nfs/dbraw/zinc/07/45/94/135074594.db2.gz WCSCCWNIUPRLJA-ZDUSSCGKSA-N 1 2 273.336 0.978 50 30 CCEALO CC[C@H](O)C[N@H+]1CCN(c2ccccc2C#N)C(=O)C1 ZINC000091892572 135074596 /nfs/dbraw/zinc/07/45/96/135074596.db2.gz WCSCCWNIUPRLJA-ZDUSSCGKSA-N 1 2 273.336 0.978 50 30 CCEALO CN(C)c1ncc(C[NH+]2CCN(CC#N)CC2)cn1 ZINC000271137170 328195029 /nfs/dbraw/zinc/19/50/29/328195029.db2.gz AJABAOWANTYFCU-UHFFFAOYSA-N 1 2 260.345 0.184 50 30 CCEALO C[N@H+](Cc1cc(C#CCO)cs1)[C@H]1CCS(=O)(=O)C1 ZINC000043689603 327262368 /nfs/dbraw/zinc/26/23/68/327262368.db2.gz OBGVSXPNFHJNIK-LBPRGKRZSA-N 1 2 299.417 0.711 50 30 CCEALO C[N@@H+](Cc1cc(C#CCO)cs1)[C@H]1CCS(=O)(=O)C1 ZINC000043689603 327262369 /nfs/dbraw/zinc/26/23/69/327262369.db2.gz OBGVSXPNFHJNIK-LBPRGKRZSA-N 1 2 299.417 0.711 50 30 CCEALO CCn1cc(C[N@@H+]2CCN(C(C)=O)C[C@H](O)C2)cc1C#N ZINC000670444711 545235688 /nfs/dbraw/zinc/23/56/88/545235688.db2.gz DCWHXLJUFXFLLS-OAHLLOKOSA-N 1 2 290.367 0.405 50 30 CCEALO CCn1cc(C[N@H+]2CCN(C(C)=O)C[C@H](O)C2)cc1C#N ZINC000670444711 545235689 /nfs/dbraw/zinc/23/56/89/545235689.db2.gz DCWHXLJUFXFLLS-OAHLLOKOSA-N 1 2 290.367 0.405 50 30 CCEALO OCC/[NH+]=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2 ZINC000019324825 348059901 /nfs/dbraw/zinc/05/99/01/348059901.db2.gz NMRVNQPBUUROCP-BMRADRMJSA-N 1 2 286.379 0.274 50 30 CCEALO 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