smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)C(C#N)N=O)cc1 ZINC000006996651 342787488 /nfs/dbraw/zinc/78/74/88/342787488.db2.gz XDDLHKDCBPCIAT-VIFPVBQESA-N 0 3 203.201 1.592 50 30 BDEAHN Cn1cnc2c1CCN(CCCCC#N)C2 ZINC000072267652 343114559 /nfs/dbraw/zinc/11/45/59/343114559.db2.gz DKDRYMNHDUMMEH-UHFFFAOYSA-N 0 3 218.304 1.472 50 30 BDEAHN CC(C)(C#CCN1CCCC1)OCCC#N ZINC000002931507 343272753 /nfs/dbraw/zinc/27/27/53/343272753.db2.gz AQYNMCWNUZMEHX-UHFFFAOYSA-N 0 3 220.316 1.794 50 30 BDEAHN C#CCN(CCc1ccncc1)CC1CC1 ZINC000095435410 187361549 /nfs/dbraw/zinc/36/15/49/187361549.db2.gz KBWVFUYIGOJJLD-UHFFFAOYSA-N 0 3 214.312 1.969 50 30 BDEAHN C=CC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1 ZINC000195543477 187362718 /nfs/dbraw/zinc/36/27/18/187362718.db2.gz BPXSOJYGSAUBCN-LLVKDONJSA-N 0 3 224.348 1.784 50 30 BDEAHN C=CCOc1ccccc1C=NNC(=N)N ZINC000004575994 191119641 /nfs/dbraw/zinc/11/96/41/191119641.db2.gz XDFOMOKHIOBVBK-RIYZIHGNSA-N 0 3 218.260 1.068 50 30 BDEAHN C#CCNC(=O)CN(C)CC1CCCCC1 ZINC000044000000 352109362 /nfs/dbraw/zinc/10/93/62/352109362.db2.gz FVXPIARQXURDAB-UHFFFAOYSA-N 0 3 222.332 1.248 50 30 BDEAHN C#CCN(Cc1ccccc1)[C@H](C)CO ZINC000096441570 188017088 /nfs/dbraw/zinc/01/70/88/188017088.db2.gz FXEVGDQFHRNURZ-GFCCVEGCSA-N 0 3 203.285 1.503 50 30 BDEAHN CC(C)N(CC#CCO)Cc1ccccc1 ZINC000055502027 188048420 /nfs/dbraw/zinc/04/84/20/188048420.db2.gz UXTVHJWHPRYUFK-UHFFFAOYSA-N 0 3 217.312 1.893 50 30 BDEAHN N#CCCCN1CCN(C2CCCC2)CC1 ZINC000048335083 181035744 /nfs/dbraw/zinc/03/57/44/181035744.db2.gz ADAHTHMALIBEDY-UHFFFAOYSA-N 0 3 221.348 1.850 50 30 BDEAHN N#CC(Cc1cccc2[nH]ccc21)C(N)=O ZINC000049538552 181064100 /nfs/dbraw/zinc/06/41/00/181064100.db2.gz COOBKZDQKZLUIQ-VIFPVBQESA-N 0 3 213.240 1.335 50 30 BDEAHN N#Cc1ccc([C@H](NC2CCCC2)C(N)=O)cc1 ZINC000037968876 181129718 /nfs/dbraw/zinc/12/97/18/181129718.db2.gz KOWPBURELDWDMJ-ZDUSSCGKSA-N 0 3 243.310 1.617 50 30 BDEAHN C=C[C@](C)(C#CCN(CC)CC)OC(C)=O ZINC000002490224 355922693 /nfs/dbraw/zinc/92/26/93/355922693.db2.gz QPHFRNWTVQESHU-CYBMUJFWSA-N 0 3 223.316 1.839 50 30 BDEAHN C=C[C@@](C)(C#CCN1CCCCC1)OC(C)=O ZINC000000053237 355890886 /nfs/dbraw/zinc/89/08/86/355890886.db2.gz MOWBFSVWUWWXGP-AWEZNQCLSA-N 0 3 235.327 1.984 50 30 BDEAHN C=C(C)CN1CCC(O)(C(F)F)CC1 ZINC000336106045 134085195 /nfs/dbraw/zinc/08/51/95/134085195.db2.gz MVVHGKGZXSUXRH-UHFFFAOYSA-N 0 3 205.248 1.655 50 30 BDEAHN CN(C)c1ccc(/C=C/C=Nn2cnnc2)cc1 ZINC000252628468 364372344 /nfs/dbraw/zinc/37/23/44/364372344.db2.gz SQYQYMYBJMOGGZ-IZHGCUBQSA-N 0 3 241.298 1.891 50 30 BDEAHN Cc1cc(C)nc(NC(=N)N2CCCC[C@@H]2C)n1 ZINC000055490046 384888643 /nfs/dbraw/zinc/88/86/43/384888643.db2.gz YSIBJCIJRKLKCC-NSHDSACASA-N 0 3 247.346 1.914 50 30 BDEAHN CCN(CCNC(=O)c1cc(C#N)c[nH]1)C1CC1 ZINC000072312162 385186500 /nfs/dbraw/zinc/18/65/00/385186500.db2.gz DXKPTMKWAJWLIW-UHFFFAOYSA-N 0 3 246.314 1.100 50 30 BDEAHN C[C@H](NC[C@@H]1CO1)[C@@H]1COc2ccccc2O1 ZINC000004024053 386645280 /nfs/dbraw/zinc/64/52/80/386645280.db2.gz ASWWZSSOKRTFCQ-CWSCBRNRSA-N 0 3 235.283 1.203 50 30 biogenic BDEAHN CC(C)CCC[N@H+](C)CCCNC(=O)/C=N/[O-] ZINC000002899596 388352304 /nfs/dbraw/zinc/35/23/04/388352304.db2.gz SWUUJKQPUILMTP-GXDHUFHOSA-N 0 3 243.351 1.321 50 30 BDEAHN CC(C)CCC[N@@H+](C)CCCNC(=O)/C=N/[O-] ZINC000002899596 388352307 /nfs/dbraw/zinc/35/23/07/388352307.db2.gz SWUUJKQPUILMTP-GXDHUFHOSA-N 0 3 243.351 1.321 50 30 BDEAHN C[C@H]1[C@@H]2CCCN2CCN1c1ncccc1C#N ZINC000032581025 132268266 /nfs/dbraw/zinc/26/82/66/132268266.db2.gz JOHWDQNQNNBMSP-AAEUAGOBSA-N 0 3 242.326 1.626 50 30 BDEAHN COC(=O)C(=O)C(C#N)c1ccccc1Cl ZINC000005669509 397929480 /nfs/dbraw/zinc/92/94/80/397929480.db2.gz WFCBJNYCCHZSHP-QMMMGPOBSA-N 0 3 237.642 1.689 50 30 BDEAHN C#CC(C)(C)OC[C@@H](O)CN1CCCCC1 ZINC000012381126 166113674 /nfs/dbraw/zinc/11/36/74/166113674.db2.gz PXCCNJYTFLPBMS-LBPRGKRZSA-N 0 3 225.332 1.262 50 30 BDEAHN C#CCN(C)[C@H](CCO)c1ccccc1 ZINC000078947767 166161481 /nfs/dbraw/zinc/16/14/81/166161481.db2.gz ZVOWMMAMMGTCPW-CYBMUJFWSA-N 0 3 203.285 1.675 50 30 BDEAHN C=CCNC(=O)[C@H](C)N1C[C@H](C)C[C@H](C)C1 ZINC000052635496 166389119 /nfs/dbraw/zinc/38/91/19/166389119.db2.gz SOOIGJOETXGTAK-TUAOUCFPSA-N 0 3 224.348 1.655 50 30 BDEAHN CC[C@@](C)(C#CCN1CCCC1)OC(C)=O ZINC000000052911 171162018 /nfs/dbraw/zinc/16/20/18/171162018.db2.gz NLETVZCVZIVNST-ZDUSSCGKSA-N 0 3 223.316 1.817 50 30 BDEAHN N=C(N)NN=Cc1c(F)cccc1Cl ZINC000242688364 526817891 /nfs/dbraw/zinc/81/78/91/526817891.db2.gz VOHVPEXIOIAMMF-UHFFFAOYSA-N 0 3 214.631 1.296 50 30 BDEAHN CC#CCCNCc1c2c(nn1C)CCCC2 ZINC000888095993 635369001 /nfs/dbraw/zinc/36/90/01/635369001.db2.gz OUYVDZQFGHUJND-UHFFFAOYSA-N 0 3 231.343 1.802 50 30 BDEAHN CC(C)[C@@H](CO)NCc1ccc(F)c(C#N)c1 ZINC000097094681 398224148 /nfs/dbraw/zinc/22/41/48/398224148.db2.gz CUMCRRFRNJEYMV-CYBMUJFWSA-N 0 3 236.290 1.804 50 30 BDEAHN N#Cc1ccc(CN2CCC(C(N)=O)CC2)cc1 ZINC000012766831 187250684 /nfs/dbraw/zinc/25/06/84/187250684.db2.gz CYLJLXZDKVEGCU-UHFFFAOYSA-N 0 3 243.310 1.256 50 30 BDEAHN N#Cc1cccc(CN2CCC(CO)CC2)c1 ZINC000036720949 187259282 /nfs/dbraw/zinc/25/92/82/187259282.db2.gz AZMXPZLXDMTTHD-UHFFFAOYSA-N 0 3 230.311 1.763 50 30 BDEAHN C=C(C)[C@H]1CC[C@@](C)(NCCO)/C(=N/O)C1 ZINC000004475269 187360587 /nfs/dbraw/zinc/36/05/87/187360587.db2.gz BVVVQIVXMMNBRM-DRCWCDPKSA-N 0 3 226.320 1.533 50 30 BDEAHN C=CCN1CCCC[C@@H]1Cn1cccn1 ZINC000071875248 166352090 /nfs/dbraw/zinc/35/20/90/166352090.db2.gz BHLHAPHEEHKUBB-GFCCVEGCSA-N 0 3 205.305 1.924 50 30 BDEAHN C#CCN(CC)C[C@@H](O)c1ccc(C)cc1 ZINC000096435747 188016859 /nfs/dbraw/zinc/01/68/59/188016859.db2.gz LVNWVYPBHDBORS-CQSZACIVSA-N 0 3 217.312 1.984 50 30 BDEAHN C=CC[C@@H](C)[C@H](C)N1C[C@@H](O)C[C@H]1C(=O)OC ZINC000097084413 188051059 /nfs/dbraw/zinc/05/10/59/188051059.db2.gz OYUOCBIJPCJSRR-RHYQMDGZSA-N 0 3 241.331 1.195 50 30 BDEAHN CCN1CCCC[C@@H]1CNC(=O)c1cncnc1 ZINC000330879409 353190686 /nfs/dbraw/zinc/19/06/86/353190686.db2.gz XXFYNFNKLUIMOZ-GFCCVEGCSA-N 0 3 248.330 1.656 50 30 BDEAHN N#CCCCN1CCC[C@@H]1Cn1cccn1 ZINC000069950950 181036090 /nfs/dbraw/zinc/03/60/90/181036090.db2.gz WVBVVQNHERLRDO-GFCCVEGCSA-N 0 3 218.304 1.651 50 30 BDEAHN N#Cc1ccc(CNC2(CO)CCOCC2)cc1 ZINC000069844733 181107069 /nfs/dbraw/zinc/10/70/69/181107069.db2.gz RMZROQOGEWSICI-UHFFFAOYSA-N 0 3 246.310 1.189 50 30 BDEAHN N#Cc1ccc([C@@H](NC2CCCC2)C(N)=O)cc1 ZINC000037968877 181130220 /nfs/dbraw/zinc/13/02/20/181130220.db2.gz KOWPBURELDWDMJ-CYBMUJFWSA-N 0 3 243.310 1.617 50 30 BDEAHN C[C@@H](Cn1cccn1)NCc1cccc(C#N)c1 ZINC000035259043 356451867 /nfs/dbraw/zinc/45/18/67/356451867.db2.gz JXXLGBBGPICQPL-LBPRGKRZSA-N 0 3 240.310 1.933 50 30 BDEAHN CC[C@@H](C#CCN(CC)CC)OC(C)=O ZINC000003669702 367860229 /nfs/dbraw/zinc/86/02/29/367860229.db2.gz PVJSISAHRZNWAJ-LBPRGKRZSA-N 0 3 211.305 1.673 50 30 BDEAHN N#Cc1cnc(NCCN2CCCCC2)cn1 ZINC000071178016 384668845 /nfs/dbraw/zinc/66/88/45/384668845.db2.gz CLDAGUDYSZOMJT-UHFFFAOYSA-N 0 3 231.303 1.246 50 30 BDEAHN C[C@@H](C(=O)NC1(C#N)CCC1)N1CCCCCC1 ZINC000077983893 384707315 /nfs/dbraw/zinc/70/73/15/384707315.db2.gz OPDTWGPPKBIDKH-LBPRGKRZSA-N 0 3 249.358 1.813 50 30 BDEAHN CN(C)CCNCC#Cc1ccccc1 ZINC000020215539 386792345 /nfs/dbraw/zinc/79/23/45/386792345.db2.gz HKIDMEHIYWVXBK-UHFFFAOYSA-N 0 3 202.301 1.189 50 30 BDEAHN CN(Cc1cc(C#N)n(C)c1)C[C@H]1CCOC1 ZINC000191428393 387397209 /nfs/dbraw/zinc/39/72/09/387397209.db2.gz ZAFASHWZXFPGKD-LLVKDONJSA-N 0 3 233.315 1.365 50 30 BDEAHN CCCCNC(=O)Nc1cccc(C#CCN)n1 ZINC000037552863 388456133 /nfs/dbraw/zinc/45/61/33/388456133.db2.gz RVKCNJVYTZBFGY-UHFFFAOYSA-N 0 3 246.314 1.313 50 30 BDEAHN CN(C)CC#CCCCCC#CCN(C)C ZINC000002282256 388588262 /nfs/dbraw/zinc/58/82/62/388588262.db2.gz QUGIAPBMBFZIRW-UHFFFAOYSA-N 0 3 220.360 1.677 50 30 BDEAHN Cc1ccc(N2CCNCC2)c(C#N)c1 ZINC000065337396 132389693 /nfs/dbraw/zinc/38/96/93/132389693.db2.gz NLEPTNIELHABDX-UHFFFAOYSA-N 0 3 201.273 1.276 50 30 BDEAHN CC[C@H]1CN(CCCC#N)CCN1C[C@@H](C)O ZINC000072279715 397991574 /nfs/dbraw/zinc/99/15/74/397991574.db2.gz PPMRQOXIQLAMKQ-OLZOCXBDSA-N 0 3 239.363 1.067 50 30 BDEAHN C#CCCNCc1cc(OC)c(OC)cc1OC ZINC000069873860 166148037 /nfs/dbraw/zinc/14/80/37/166148037.db2.gz MQCCPBZYGTULNA-UHFFFAOYSA-N 0 3 249.310 1.825 50 30 BDEAHN CCOC(=O)C[C@@H](N)c1ccc(C#N)cc1 ZINC000071788862 170231225 /nfs/dbraw/zinc/23/12/25/170231225.db2.gz QRSXZMVQRKWJMP-LLVKDONJSA-N 0 3 218.256 1.511 50 30 BDEAHN N#CCCOCC#CCN1CCCCC1 ZINC000002945008 631994680 /nfs/dbraw/zinc/99/46/80/631994680.db2.gz VGEQIGRLYMYVGD-UHFFFAOYSA-N 0 3 206.289 1.406 50 30 BDEAHN CCCCOc1ccccc1C=NNC(=N)N ZINC000004677177 342750506 /nfs/dbraw/zinc/75/05/06/342750506.db2.gz JLZAUMBGZNHJGJ-OQLLNIDSSA-N 0 3 234.303 1.473 50 30 BDEAHN CN1CC/C(=N\O)[C@H](C2(O)CCCCC2)C1 ZINC000004760192 187247633 /nfs/dbraw/zinc/24/76/33/187247633.db2.gz AGRSMSSOUFKBIQ-IMTQZCPYSA-N 0 3 226.320 1.464 50 30 BDEAHN C=C(C)CNC1(C(=O)NCC2CC2)CCCC1 ZINC000085936520 488215921 /nfs/dbraw/zinc/21/59/21/488215921.db2.gz XNBAUCLQTJUOGD-UHFFFAOYSA-N 0 3 236.359 1.991 50 30 BDEAHN C[N@H+](CCCNC(=O)/C=N/[O-])Cc1ccccc1 ZINC000005033207 344911355 /nfs/dbraw/zinc/91/13/55/344911355.db2.gz PPYSHLXGFZUNFW-XNTDXEJSSA-N 0 3 249.314 1.085 50 30 BDEAHN C[N@@H+](CCCNC(=O)/C=N/[O-])Cc1ccccc1 ZINC000005033207 344911358 /nfs/dbraw/zinc/91/13/58/344911358.db2.gz PPYSHLXGFZUNFW-XNTDXEJSSA-N 0 3 249.314 1.085 50 30 BDEAHN C=CCNC(=O)CN1CCCCCCC1 ZINC000048617112 166365937 /nfs/dbraw/zinc/36/59/37/166365937.db2.gz GCAPRVGRMCTVNA-UHFFFAOYSA-N 0 3 210.321 1.555 50 30 BDEAHN C#CCNC(=O)CN1CCC[C@@H]2CCCC[C@H]21 ZINC000216282483 538113743 /nfs/dbraw/zinc/11/37/43/538113743.db2.gz BSQWOAIKHSTTBD-QWHCGFSZSA-N 0 3 234.343 1.390 50 30 BDEAHN N#CC(Cc1c[nH]c2ccccc12)C(N)=O ZINC000044903967 181063501 /nfs/dbraw/zinc/06/35/01/181063501.db2.gz IACAYKZJTOEXEO-QMMMGPOBSA-N 0 3 213.240 1.335 50 30 BDEAHN N#Cc1ccc(CN2CCC[C@@H](O)C2)cc1 ZINC000032668141 181103566 /nfs/dbraw/zinc/10/35/66/181103566.db2.gz UFYYUGVJLHTOFJ-CYBMUJFWSA-N 0 3 216.284 1.515 50 30 BDEAHN CCO[C@@H]1COC[C@H]1N[C@H]1CC[C@@H](C#N)C1 ZINC000332736781 134012153 /nfs/dbraw/zinc/01/21/53/134012153.db2.gz WMYIIZKHQKGAPE-WRWGMCAJSA-N 0 3 224.304 1.072 50 30 BDEAHN C=C(C)[C@@](C)(C#CCN1CCCC1)OC(C)=O ZINC000000068201 355891019 /nfs/dbraw/zinc/89/10/19/355891019.db2.gz RIHDUOOUUQQEMV-CQSZACIVSA-N 0 3 235.327 1.984 50 30 BDEAHN C[C@H](C(=O)NC1(C#N)CCC1)N1CCCCCC1 ZINC000077983894 384706791 /nfs/dbraw/zinc/70/67/91/384706791.db2.gz OPDTWGPPKBIDKH-GFCCVEGCSA-N 0 3 249.358 1.813 50 30 BDEAHN C[C@@H](c1ccc(C#N)cc1)N1CC[C@@H](CO)C1 ZINC000245436758 388417494 /nfs/dbraw/zinc/41/74/94/388417494.db2.gz RDICQQJPNLRXAZ-WCQYABFASA-N 0 3 230.311 1.933 50 30 BDEAHN N#Cc1cc2ccccc2nc1N1CCNCC1 ZINC000020271131 388761407 /nfs/dbraw/zinc/76/14/07/388761407.db2.gz YIHLHQVNPQKDLB-UHFFFAOYSA-N 0 3 238.294 1.516 50 30 BDEAHN C=CCC[C@@](C)(O)C#CCN1CCCC1 ZINC000005018175 166300020 /nfs/dbraw/zinc/30/00/20/166300020.db2.gz ACQCAVWFFUDTTE-CYBMUJFWSA-N 0 3 207.317 1.803 50 30 BDEAHN C=CCN1CCN(CCOC)[C@H](CC)C1 ZINC000069840628 166356756 /nfs/dbraw/zinc/35/67/56/166356756.db2.gz OPZOKQKAKRQNBX-GFCCVEGCSA-N 0 3 212.337 1.215 50 30 BDEAHN C=CCNC(=O)[C@H]1CCCCN1CCC ZINC000069445280 166390839 /nfs/dbraw/zinc/39/08/39/166390839.db2.gz RJOXLESVEXWBGP-LLVKDONJSA-N 0 3 210.321 1.553 50 30 BDEAHN CN(C)/C=N/C1=NN(c2ccccc2)CC1 ZINC000004858009 172352314 /nfs/dbraw/zinc/35/23/14/172352314.db2.gz SSSPVDPJHQLWIU-JLHYYAGUSA-N 0 3 216.288 1.800 50 30 BDEAHN CN1CCCN(c2ccc(C#N)cn2)CC1 ZINC000020246539 173017062 /nfs/dbraw/zinc/01/70/62/173017062.db2.gz NHPUQCLXYUTUAT-UHFFFAOYSA-N 0 3 216.288 1.095 50 30 BDEAHN CN1CCCN(c2cccc(C#N)n2)CC1 ZINC000080116818 173019532 /nfs/dbraw/zinc/01/95/32/173019532.db2.gz POAKDUGTIPXEQW-UHFFFAOYSA-N 0 3 216.288 1.095 50 30 BDEAHN CN1CCc2nc(SCC#N)c(C#N)cc2C1 ZINC000019889393 173174826 /nfs/dbraw/zinc/17/48/26/173174826.db2.gz FVLPADBVTJBARI-UHFFFAOYSA-N 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30 BDEAHN C=CC[C@H](C)[C@H](C)N1C[C@@H](O)C[C@H]1C(=O)OC ZINC000097084412 384701111 /nfs/dbraw/zinc/70/11/11/384701111.db2.gz OYUOCBIJPCJSRR-BJDJZHNGSA-N 0 3 241.331 1.195 50 30 BDEAHN C=C(C)CN1CC[C@@H](N2CCN(CC)CC2)C1 ZINC000084789307 384766973 /nfs/dbraw/zinc/76/69/73/384766973.db2.gz RPAGJRVOJHHOIR-CQSZACIVSA-N 0 3 237.391 1.274 50 30 BDEAHN C=C(C)CN1CCC(C(=O)N(C)C)CC1 ZINC000058283243 386296363 /nfs/dbraw/zinc/29/63/63/386296363.db2.gz CAPMXLDLKOGZMF-UHFFFAOYSA-N 0 3 210.321 1.363 50 30 BDEAHN C[C@H](c1ccc(C#N)cc1)N1CC[C@@H](CO)C1 ZINC000245436756 388417548 /nfs/dbraw/zinc/41/75/48/388417548.db2.gz RDICQQJPNLRXAZ-DGCLKSJQSA-N 0 3 230.311 1.933 50 30 BDEAHN CC[C@H]1CN(CCCC#N)CCN1CCOC ZINC000069840561 388427167 /nfs/dbraw/zinc/42/71/67/388427167.db2.gz KWCJJGFBTLNBDE-ZDUSSCGKSA-N 0 3 239.363 1.333 50 30 BDEAHN C[NH+](C)CCOc1ccc(/C=N/[O-])cc1 ZINC000011798995 388710057 /nfs/dbraw/zinc/71/00/57/388710057.db2.gz DEXZRCKPQVKBAU-FMIVXFBMSA-N 0 3 208.261 1.435 50 30 BDEAHN Cc1cc(C)nc(NC(=N)NCCC(C)C)n1 ZINC000055398955 388837459 /nfs/dbraw/zinc/83/74/59/388837459.db2.gz VQRBQKSABBCVEP-UHFFFAOYSA-N 0 3 235.335 1.675 50 30 BDEAHN C=CCNC(=O)[C@@H](C)N1C[C@H](C)C[C@H](C)C1 ZINC000105936739 166383014 /nfs/dbraw/zinc/38/30/14/166383014.db2.gz SOOIGJOETXGTAK-GRYCIOLGSA-N 0 3 224.348 1.655 50 30 BDEAHN C=CCCC(=O)C(C#N)C(=O)NCC(C)C ZINC000101112083 410748314 /nfs/dbraw/zinc/74/83/14/410748314.db2.gz HQYIYMNOLSHYPG-SNVBAGLBSA-N 0 3 222.288 1.434 50 30 BDEAHN CCOC(=O)C[C@@H](N)c1cccc(C#N)c1 ZINC000002582556 170230783 /nfs/dbraw/zinc/23/07/83/170230783.db2.gz RQXNTACIGAQAHX-LLVKDONJSA-N 0 3 218.256 1.511 50 30 BDEAHN C[C@@H]1c2cc(/C=N/CCO)[nH]c2[C@@H](C)CN1C ZINC000005358515 177240819 /nfs/dbraw/zinc/24/08/19/177240819.db2.gz VANJHXWVRNXXCT-GCLRIOKPSA-N 0 3 235.331 1.536 50 30 BDEAHN C=C(C)CN1CCN(CCOCC)[C@H](C)C1 ZINC000241720938 518605286 /nfs/dbraw/zinc/60/52/86/518605286.db2.gz QTNLHYZHNUOLEC-CYBMUJFWSA-N 0 3 226.364 1.605 50 30 BDEAHN CC(=O)O[C@H](C)C#CCN1CCCCC1 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/nfs/dbraw/zinc/15/86/06/386158606.db2.gz BUVIWNLVVZDXFE-UHFFFAOYSA-N 0 3 223.320 1.504 50 30 BDEAHN N#Cc1cccc(CN2CCCC[C@H]2CO)c1 ZINC000042222057 388274421 /nfs/dbraw/zinc/27/44/21/388274421.db2.gz ZDVBADHMALWSGN-AWEZNQCLSA-N 0 3 230.311 1.905 50 30 BDEAHN C=C(C)CN1CCC(NC(=O)NCC)CC1 ZINC000071879661 388447642 /nfs/dbraw/zinc/44/76/42/388447642.db2.gz MCKJTMZHMNHORE-UHFFFAOYSA-N 0 3 225.336 1.346 50 30 BDEAHN C#CCCOC(=O)c1cccc(CN(C)C)c1 ZINC000253424882 388592476 /nfs/dbraw/zinc/59/24/76/388592476.db2.gz LPEUOULUENEYQM-UHFFFAOYSA-N 0 3 231.295 1.928 50 30 BDEAHN N#Cc1ccc(N2CCNCC2)cc1F ZINC000039953796 132347116 /nfs/dbraw/zinc/34/71/16/132347116.db2.gz GDWPXCGQYKBZHW-UHFFFAOYSA-N 0 3 205.236 1.107 50 30 BDEAHN N#Cc1ccc(N2CCC[C@@H](N)C2=O)cc1 ZINC000070061720 132390971 /nfs/dbraw/zinc/39/09/71/132390971.db2.gz GEUQEZOZOARJDO-LLVKDONJSA-N 0 3 215.256 1.012 50 30 BDEAHN C=CCSCC(=O)NC[C@@H]1CCCN(C)C1 ZINC000067855619 398023448 /nfs/dbraw/zinc/02/34/48/398023448.db2.gz 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234.303 1.253 50 30 BDEAHN CC(=NNC(=N)N)c1cccc(C(F)(F)F)c1 ZINC000035240800 356367438 /nfs/dbraw/zinc/36/74/38/356367438.db2.gz SJMKPCZZGNVWTN-OMCISZLKSA-N 0 3 244.220 1.703 50 30 BDEAHN CN(C)CCNCc1ccc(C#N)cc1 ZINC000022173795 383990300 /nfs/dbraw/zinc/99/03/00/383990300.db2.gz DWOXVBNFWCMWBV-UHFFFAOYSA-N 0 3 203.289 1.209 50 30 BDEAHN C=C(C)CN(CC)[C@@H]1CCN(C(C)C)C1=O ZINC000095442096 384003702 /nfs/dbraw/zinc/00/37/02/384003702.db2.gz LEOGQOZRQUTFBB-GFCCVEGCSA-N 0 3 224.348 1.894 50 30 BDEAHN N#Cc1ccc(CN[C@H]2CCOC2)cc1F ZINC000334740333 384157935 /nfs/dbraw/zinc/15/79/35/384157935.db2.gz VTJNUZPPABRGLK-NSHDSACASA-N 0 3 220.247 1.576 50 30 BDEAHN CCCCC12CN3CC(CN(C1)CC3)/C2=N\O ZINC000022945547 384780394 /nfs/dbraw/zinc/78/03/94/384780394.db2.gz PIHHORLYXRGOLW-WYMLVPIESA-N 0 3 237.347 1.254 50 30 BDEAHN Cc1cc(C)nc(NC(=N)N2CCCC[C@H]2C)n1 ZINC000055490047 384887246 /nfs/dbraw/zinc/88/72/46/384887246.db2.gz YSIBJCIJRKLKCC-LLVKDONJSA-N 0 3 247.346 1.914 50 30 BDEAHN CCN(CC)c1ccc(C=NNC)c(O)c1 ZINC000254409706 385691935 /nfs/dbraw/zinc/69/19/35/385691935.db2.gz QNLWHGFRAWLJSR-UHFFFAOYSA-N 0 3 221.304 1.792 50 30 BDEAHN C=CCNCc1ccc(OCCO)c(OC)c1 ZINC000013730857 386485395 /nfs/dbraw/zinc/48/53/95/386485395.db2.gz GJONWZCCFXHCBV-UHFFFAOYSA-N 0 3 237.299 1.342 50 30 BDEAHN CC#CCN1CCC(OC[C@H]2CCCO2)CC1 ZINC000089914012 388372632 /nfs/dbraw/zinc/37/26/32/388372632.db2.gz NNZMMNFDNJCRAN-CQSZACIVSA-N 0 3 237.343 1.670 50 30 BDEAHN COC[C@@H](C)NCc1ccc(C#N)cc1 ZINC000019904717 388751572 /nfs/dbraw/zinc/75/15/72/388751572.db2.gz WJWUYNYTPXVODQ-SNVBAGLBSA-N 0 3 204.273 1.683 50 30 BDEAHN C#CCN(C)[C@H](CC(N)=O)c1ccccc1 ZINC000280335296 388781017 /nfs/dbraw/zinc/78/10/17/388781017.db2.gz HYROYAHXRIVTIC-GFCCVEGCSA-N 0 3 216.284 1.168 50 30 BDEAHN C=C(C)[C@@H]1CC[C@@](C)(NCCO)/C(=N/O)C1 ZINC000004475266 397954823 /nfs/dbraw/zinc/95/48/23/397954823.db2.gz BVVVQIVXMMNBRM-HHJBIIKPSA-N 0 3 226.320 1.533 50 30 BDEAHN CC(=O)OC1(C#N)[C@H](C)CN(C)C[C@@H]1C ZINC000025843684 397986625 /nfs/dbraw/zinc/98/66/25/397986625.db2.gz YGPHKWXQVSFVPI-SLHIUPAKSA-N 0 3 210.277 1.029 50 30 BDEAHN C(#Cc1ccccc1)CNC[C@@H]1CCCO1 ZINC000012955357 166226100 /nfs/dbraw/zinc/22/61/00/166226100.db2.gz MYBDHXSMSSJURH-AWEZNQCLSA-N 0 3 215.296 1.807 50 30 BDEAHN C=CCN(C[C@H]1CCCO1)C[C@H]1CCCO1 ZINC000047549845 166347032 /nfs/dbraw/zinc/34/70/32/166347032.db2.gz ZNQBMHPMBIAPPG-CHWSQXEVSA-N 0 3 225.332 1.832 50 30 BDEAHN C=CCN1CCC(NC(=O)c2ccco2)CC1 ZINC000096182317 166353902 /nfs/dbraw/zinc/35/39/02/166353902.db2.gz HTUAHCFDUWYDQH-UHFFFAOYSA-N 0 3 234.299 1.660 50 30 BDEAHN CN1CCCN(c2cc(C#N)ccn2)CC1 ZINC000020246537 173017970 /nfs/dbraw/zinc/01/79/70/173017970.db2.gz YUGGNRZDENOCAF-UHFFFAOYSA-N 0 3 216.288 1.095 50 30 BDEAHN C=CCC[C@H](O)CN1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000328588833 518728072 /nfs/dbraw/zinc/72/80/72/518728072.db2.gz RFQHJDSIHSMIEA-XBFCOCLRSA-N 0 3 239.359 1.813 50 30 BDEAHN C[C@H](NC[C@H]1CO1)[C@H]1COc2ccccc2O1 ZINC000252677903 525423261 /nfs/dbraw/zinc/42/32/61/525423261.db2.gz ASWWZSSOKRTFCQ-OUJBWJOFSA-N 0 3 235.283 1.203 50 30 biogenic BDEAHN C=C(C)[C@@H]1CC=C(CNCC(=O)N(C)C)CC1 ZINC000952873139 974058175 /nfs/dbraw/zinc/05/81/75/974058175.db2.gz GXQZHPLQBOZYHQ-CYBMUJFWSA-N 0 3 236.359 1.967 50 30 BDEAHN CCOc1ccc(CC(=N)Nn2cnnc2)cc1 ZINC000004888620 342753794 /nfs/dbraw/zinc/75/37/94/342753794.db2.gz KWAMYJYWSYRMKP-UHFFFAOYSA-N 0 3 245.286 1.040 50 30 BDEAHN CC(C)(C)NC(=O)C(C#N)c1ccccn1 ZINC000095455099 398316428 /nfs/dbraw/zinc/31/64/28/398316428.db2.gz NFABDUPJJOJMNH-VIFPVBQESA-N 0 3 217.272 1.603 50 30 BDEAHN CCc1ccc(C(C)=NNC(=N)N)cc1 ZINC000001233206 346434128 /nfs/dbraw/zinc/43/41/28/346434128.db2.gz QKHBRIZCDXTKKN-RIYZIHGNSA-N 0 3 204.277 1.456 50 30 BDEAHN C#CCN[C@@H](C(C)C)[C@@H](O)c1ccccc1 ZINC000390306568 259405797 /nfs/dbraw/zinc/40/57/97/259405797.db2.gz DUPPCYAIRPLLJL-KBPBESRZSA-N 0 3 217.312 1.967 50 30 BDEAHN N=C(N)NN=Cc1ccc(Br)cc1 ZINC000000240535 181188126 /nfs/dbraw/zinc/18/81/26/181188126.db2.gz ONHBRYWYNVUGHT-LFYBBSHMSA-N 0 3 241.092 1.266 50 30 BDEAHN CC(=O)OC(C)(C)C#CCN1CCCC1 ZINC000000080635 355890708 /nfs/dbraw/zinc/89/07/08/355890708.db2.gz KHJHYBWFSWJBAS-UHFFFAOYSA-N 0 3 209.289 1.427 50 30 BDEAHN N=C(N)NN=Cc1ccc(Cl)cc1Cl ZINC000004371074 181322928 /nfs/dbraw/zinc/32/29/28/181322928.db2.gz WDPPSRUIMSQVFX-YIXHJXPBSA-N 0 3 231.086 1.601 50 30 BDEAHN COC(=O)/C(=C\C=C\C=C\N(C)C)C(C)=O ZINC000049635351 384554949 /nfs/dbraw/zinc/55/49/49/384554949.db2.gz VVQGSCBTXLTXFI-WTPDQDIPSA-N 0 3 223.272 1.306 50 30 BDEAHN CCCCC12CN3CC(CN(C1)CC3)/C2=N/O ZINC000100822914 384656739 /nfs/dbraw/zinc/65/67/39/384656739.db2.gz PIHHORLYXRGOLW-OWBHPGMISA-N 0 3 237.347 1.254 50 30 BDEAHN N#CCCNCC1CCN(CCC#N)CC1 ZINC000015442159 384934250 /nfs/dbraw/zinc/93/42/50/384934250.db2.gz SCMBBBSCSNFMDM-UHFFFAOYSA-N 0 3 220.320 1.115 50 30 BDEAHN C#CCN[C@H](C(C)C)[C@@H](O)c1ccccc1 ZINC000390306570 385698716 /nfs/dbraw/zinc/69/87/16/385698716.db2.gz DUPPCYAIRPLLJL-KGLIPLIRSA-N 0 3 217.312 1.967 50 30 BDEAHN C=C(C)CN(CCC(=O)OC)C[C@H]1CCCO1 ZINC000071908324 387124815 /nfs/dbraw/zinc/12/48/15/387124815.db2.gz AWJHXLNBSVVHGA-GFCCVEGCSA-N 0 3 241.331 1.607 50 30 BDEAHN C#CC1(OC[C@H](O)CN(C)C)CCCCC1 ZINC000016650839 166113439 /nfs/dbraw/zinc/11/34/39/166113439.db2.gz MDBNHHSYQAVGHZ-GFCCVEGCSA-N 0 3 225.332 1.262 50 30 BDEAHN C=CCCCN1CCSC[C@H]1CC(=O)OC ZINC000089400776 166234760 /nfs/dbraw/zinc/23/47/60/166234760.db2.gz AAVYJQNHWPDFAY-LLVKDONJSA-N 0 3 243.372 1.933 50 30 BDEAHN C=CCN1CCCC[C@H]1Cn1nc(C)nc1C ZINC000069600848 166355443 /nfs/dbraw/zinc/35/54/43/166355443.db2.gz NMVVNCCYWRKHBI-ZDUSSCGKSA-N 0 3 234.347 1.935 50 30 BDEAHN C=CCN1CCN(CCOCC)[C@@H](C)C1 ZINC000069840457 166355453 /nfs/dbraw/zinc/35/54/53/166355453.db2.gz SEFIOYYEWBCVGS-LBPRGKRZSA-N 0 3 212.337 1.215 50 30 BDEAHN C=CCNC(=O)N[C@@H]1C[C@@H](C)N(C2CC2)C1 ZINC000176484303 166380422 /nfs/dbraw/zinc/38/04/22/166380422.db2.gz ZTMWNHDPAUPDKF-NXEZZACHSA-N 0 3 223.320 1.097 50 30 BDEAHN C=CCNC(=O)N[C@@H]1C[C@H](C)N(C2CC2)C1 ZINC000176484318 166380757 /nfs/dbraw/zinc/38/07/57/166380757.db2.gz ZTMWNHDPAUPDKF-VHSXEESVSA-N 0 3 223.320 1.097 50 30 BDEAHN CCN(CC)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000048342082 169766900 /nfs/dbraw/zinc/76/69/00/169766900.db2.gz JJGQFOOLZUXTAC-LBPRGKRZSA-N 0 3 223.320 1.137 50 30 BDEAHN CC(C)=CC(=O)C(C#N)C(=O)Nc1ccccn1 ZINC000104055904 410922277 /nfs/dbraw/zinc/92/22/77/410922277.db2.gz FXGBMDNEPGGQLI-SNVBAGLBSA-N 0 3 243.266 1.695 50 30 BDEAHN CN1CC[C@@H]2CCN(c3cc(C#N)ccn3)[C@@H]2C1 ZINC000284892010 173133777 /nfs/dbraw/zinc/13/37/77/173133777.db2.gz HCNXPJZQDPHACW-CHWSQXEVSA-N 0 3 242.326 1.484 50 30 BDEAHN C=CCC[C@H](CC)NCc1nncn1C ZINC000095967283 518721942 /nfs/dbraw/zinc/72/19/42/518721942.db2.gz OPPYXFVOSYOUFS-JTQLQIEISA-N 0 3 208.309 1.650 50 30 BDEAHN Cc1c(CN[C@H](C)[C@@H]2CCCO2)cc(C#N)n1C ZINC000078912188 525727323 /nfs/dbraw/zinc/72/73/23/525727323.db2.gz AXKURZMFAQQWGB-YGRLFVJLSA-N 0 3 247.342 1.862 50 30 BDEAHN Cc1c(CN[C@H](C)[C@H]2CCCO2)cc(C#N)n1C ZINC000078912201 525727934 /nfs/dbraw/zinc/72/79/34/525727934.db2.gz AXKURZMFAQQWGB-QMTHXVAHSA-N 0 3 247.342 1.862 50 30 BDEAHN