smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)COc1ccccc1CNC1CCN(C(=O)NCC)CC1 ZINC000055182612 214284724 /nfs/dbraw/zinc/28/47/24/214284724.db2.gz JFBAMANGBFJDGI-UHFFFAOYSA-N 0 3 331.460 2.925 50 30 EFEAHN C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1 ZINC000072180432 216066588 /nfs/dbraw/zinc/06/65/88/216066588.db2.gz MNYJJHBAEYKXEG-UHFFFAOYSA-N 0 3 344.418 2.899 50 30 EFEAHN C=CCN(C)C[C@]1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O ZINC000067803446 202335692 /nfs/dbraw/zinc/33/56/92/202335692.db2.gz JRWJDIPLLUKZPM-HXUWFJFHSA-N 0 3 330.472 2.781 50 30 EFEAHN N#Cc1ccc(OCCN2CC[C@@H](CNc3ccc(C#N)cn3)C2)cc1 ZINC000065516915 201155687 /nfs/dbraw/zinc/15/56/87/201155687.db2.gz YYCDHKDFVRBWGH-SFHVURJKSA-N 0 3 347.422 2.638 50 30 EFEAHN N#Cc1ccc(OCCN2CC[C@H](CNc3ccc(C#N)cn3)C2)cc1 ZINC000065516913 201155796 /nfs/dbraw/zinc/15/57/96/201155796.db2.gz YYCDHKDFVRBWGH-GOSISDBHSA-N 0 3 347.422 2.638 50 30 EFEAHN CCc1c[nH]nc1[C@@H]1CCCN(Cc2cc(C#CCO)cs2)C1 ZINC000082087358 201366809 /nfs/dbraw/zinc/36/68/09/201366809.db2.gz BQMYDACCZXRWEY-MRXNPFEDSA-N 0 3 329.469 2.757 50 30 EFEAHN CCc1c[nH]nc1[C@H]1CCCN(Cc2cc(C#CCO)cs2)C1 ZINC000082087360 201367353 /nfs/dbraw/zinc/36/73/53/201367353.db2.gz BQMYDACCZXRWEY-INIZCTEOSA-N 0 3 329.469 2.757 50 30 EFEAHN Cn1cc(C#N)cc1C(=O)NCCN1CCC[C@@H](c2ccccc2)C1 ZINC000216208408 241174117 /nfs/dbraw/zinc/17/41/17/241174117.db2.gz IRIOLOFEDXFOEY-GOSISDBHSA-N 0 3 336.439 2.506 50 30 EFEAHN N#Cc1ccc(NC(=O)CCCN2CCOC3(CCCC3)C2)cc1 ZINC000244673936 243055328 /nfs/dbraw/zinc/05/53/28/243055328.db2.gz HYJPAZMPWPWYNC-UHFFFAOYSA-N 0 3 327.428 2.922 50 30 EFEAHN C[C@@H]1CCCCN1C1CN(CCCC(=O)Nc2ccc(C#N)cc2)C1 ZINC000244874159 243090999 /nfs/dbraw/zinc/09/09/99/243090999.db2.gz WVOBHLWTYCYUMC-MRXNPFEDSA-N 0 3 340.471 2.836 50 30 EFEAHN C=CCN(Cc1ccccc1C)C(=O)CC[C@@H](C)N1CCN(C)CC1 ZINC000055053426 258014934 /nfs/dbraw/zinc/01/49/34/258014934.db2.gz MTCAQMWBMZIERQ-LJQANCHMSA-N 0 3 343.515 2.926 50 30 EFEAHN CCC#CCN1CCC2(CC(=O)N(Cc3cccc(OC)c3)C2)CC1 ZINC000095502325 273599976 /nfs/dbraw/zinc/59/99/76/273599976.db2.gz IFAULEXPCZINTA-UHFFFAOYSA-N 0 3 340.467 2.923 50 30 EFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC(OC)OC)[C@H]3C[C@H]12 ZINC000004028559 277812979 /nfs/dbraw/zinc/81/29/79/277812979.db2.gz QLQWTPOKMDDMPR-DINLJIAVSA-N 0 3 337.460 2.509 50 30 biogenic EFEAHN CCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1 ZINC000000353118 471351026 /nfs/dbraw/zinc/35/10/26/471351026.db2.gz PPHKBOTUZDXUDK-XSFVSMFZSA-N 0 3 325.412 2.990 50 30 EFEAHN CC1(C)CC(=O)C([C@H](c2cccnc2)C(C#N)C(N)=S)C(=O)C1 ZINC000000406182 471355173 /nfs/dbraw/zinc/35/51/73/471355173.db2.gz SPHUESUBWCXKME-SMDDNHRTSA-N 0 3 329.425 2.792 50 30 EFEAHN CC1(C)CC(=O)C([C@H](c2cccnc2)C(C#N)C(N)=S)C(=O)C1 ZINC000000406180 471355183 /nfs/dbraw/zinc/35/51/83/471355183.db2.gz SPHUESUBWCXKME-BXUZGUMPSA-N 0 3 329.425 2.792 50 30 EFEAHN N=C(N)NN=Cc1ccc(OCc2ccc(Br)cc2)cc1 ZINC000004676529 471471278 /nfs/dbraw/zinc/47/12/78/471471278.db2.gz ZNKHNKYKHHQKMO-DJKKODMXSA-N 0 3 347.216 2.635 50 30 EFEAHN COc1cc(C=NNC(=N)N)ccc1OCc1ccccc1Cl ZINC000005101603 471487142 /nfs/dbraw/zinc/48/71/42/471487142.db2.gz XYSDIGROKUHACN-AWQFTUOYSA-N 0 3 332.791 2.535 50 30 EFEAHN CCOc1cc(C=NNC(=N)N)ccc1OCc1ccccc1Cl ZINC000006590479 471552713 /nfs/dbraw/zinc/55/27/13/471552713.db2.gz HULWOJALAMFGIY-UFFVCSGVSA-N 0 3 346.818 2.925 50 30 EFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CC)CC4)[C@H]3C[C@H]12 ZINC000020112145 471987360 /nfs/dbraw/zinc/98/73/60/471987360.db2.gz IRYDAUQTHJLBSW-TWHPPBISSA-N 0 3 346.515 2.938 50 30 biogenic EFEAHN CC#CC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1 ZINC000020782779 471992923 /nfs/dbraw/zinc/99/29/23/471992923.db2.gz CVXHOZCDIFBODV-UHFFFAOYSA-N 0 3 332.447 2.796 50 30 EFEAHN COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 ZINC000022065576 472008996 /nfs/dbraw/zinc/00/89/96/472008996.db2.gz JBSAZVIMJUOBNB-ZFWWWQNUSA-N 0 3 337.828 2.828 50 30 endogenous,world EFEAHN N#Cc1ccccc1C(=O)NC[C@H]1CCN(Cc2ccccc2F)C1 ZINC000067695710 472073671 /nfs/dbraw/zinc/07/36/71/472073671.db2.gz YIPRSNXZRFBFKU-OAHLLOKOSA-N 0 3 337.398 2.949 50 30 EFEAHN Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)[C@H]1CCCCCN1C ZINC000097323918 472491150 /nfs/dbraw/zinc/49/11/50/472491150.db2.gz ZUVPQVCGYGYCCG-LJQANCHMSA-N 0 3 338.455 2.881 50 30 EFEAHN Cc1c(CN2CCCC[C@@H]2CCN2CCCC2=O)cc(C#N)n1C ZINC000077343507 472507688 /nfs/dbraw/zinc/50/76/88/472507688.db2.gz OMOHFSRIAAUTIR-QGZVFWFLSA-N 0 3 328.460 2.572 50 30 EFEAHN C=CCN(Cc1cccs1)C(=O)CN1CCC(c2ccn[nH]2)CC1 ZINC000058232080 472523800 /nfs/dbraw/zinc/52/38/00/472523800.db2.gz ALNZURLRBJLTGX-UHFFFAOYSA-N 0 3 344.484 2.865 50 30 EFEAHN COC(C)(C)C(=O)N[C@H]1CN(Cc2cccc(C#N)c2)C[C@@H]1C(C)C ZINC000091270185 472750165 /nfs/dbraw/zinc/75/01/65/472750165.db2.gz VEDIDCCLNADAOH-MSOLQXFVSA-N 0 3 343.471 2.556 50 30 EFEAHN N#Cc1cccnc1NC[C@H]1CCN(C[C@H](O)c2cccc(F)c2)C1 ZINC000065531078 472967966 /nfs/dbraw/zinc/96/79/66/472967966.db2.gz QGKUBMGETATFFI-KDOFPFPSSA-N 0 3 340.402 2.560 50 30 EFEAHN N#Cc1ccc(CNC(=O)N2CCN(CC3CCCC3)CC2)cc1 ZINC000534647200 478165707 /nfs/dbraw/zinc/16/57/07/478165707.db2.gz FGIIMUBQWLBMQZ-UHFFFAOYSA-N 0 3 326.444 2.576 50 30 EFEAHN C=C(C)COc1cccc(CNCCNC(=O)c2ccncc2)c1 ZINC000055226890 518618829 /nfs/dbraw/zinc/61/88/29/518618829.db2.gz XEQRZZWJRUJVQI-UHFFFAOYSA-N 0 3 325.412 2.556 50 30 EFEAHN C=C(C)COc1ccccc1NC(=O)CC[C@H](C)N1CCN(C)CC1 ZINC000952961717 1284917773 /nfs/dbraw/zinc/91/77/73/1284917773.db2.gz YPOQLYDROZWRBF-KRWDZBQOSA-N 0 3 345.487 2.996 50 30 EFEAHN CN(Cc1cc(C#CCO)cs1)C[C@@H]1Cc2ccccc2CN1C ZINC000952966635 1284933519 /nfs/dbraw/zinc/93/35/19/1284933519.db2.gz IPJNSINQFCUBEL-IBGZPJMESA-N 0 3 340.492 2.580 50 30 EFEAHN CCN1CCCC[C@H]1C(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000097637984 219043566 /nfs/dbraw/zinc/04/35/66/219043566.db2.gz GKACTYAOFNMXFN-SFHVURJKSA-N 0 3 325.456 2.945 50 30 EFEAHN C=CCOc1ccc(C(=O)N2CCN3CCC[C@H]3C2)cc1OCC ZINC000055195970 214287151 /nfs/dbraw/zinc/28/71/51/214287151.db2.gz YVICVJFEYQGCCZ-INIZCTEOSA-N 0 3 330.428 2.570 50 30 EFEAHN C=CCn1cc(CNC[C@]2(c3ccc(F)cc3)CCOC2)c(C)n1 ZINC000055199984 214288817 /nfs/dbraw/zinc/28/88/17/214288817.db2.gz RJGZGCKKKINRQV-LJQANCHMSA-N 0 3 329.419 2.965 50 30 EFEAHN CC(C)Cc1nc(NCCN(C)C)c(C#N)c2c1COC(C)(C)C2 ZINC000004045659 210107956 /nfs/dbraw/zinc/10/79/56/210107956.db2.gz DBZXQFVENKNJAK-UHFFFAOYSA-N 0 3 330.476 2.977 50 30 biogenic EFEAHN C=CCN(Cc1ccccn1)C[C@@H]1[C@H]2CN(C(=O)c3ccco3)C[C@H]21 ZINC000102487045 219206612 /nfs/dbraw/zinc/20/66/12/219206612.db2.gz RGRUJSHTFQKJRR-NNZMDNLPSA-N 0 3 337.423 2.681 50 30 EFEAHN N#Cc1ccc(N2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)nc1 ZINC000072172651 216063277 /nfs/dbraw/zinc/06/32/77/216063277.db2.gz BKSUFDWQJWLGQH-HXUWFJFHSA-N 0 3 347.466 2.744 50 30 EFEAHN COC(=O)[C@@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 ZINC000034141651 291291528 /nfs/dbraw/zinc/29/15/28/291291528.db2.gz JBSAZVIMJUOBNB-UKRRQHHQSA-N 0 3 337.828 2.828 50 30 in-vitro EFEAHN C=CCOc1c(Br)cc(CNCCN(C)C)cc1OC ZINC000020406692 212125558 /nfs/dbraw/zinc/12/55/58/212125558.db2.gz VMHCHKXNNFFKLS-UHFFFAOYSA-N 0 3 343.265 2.674 50 30 EFEAHN CCc1ccccc1-n1cc(O)c(-c2nc3ccccc3n2C)c1N ZINC000005012135 210359735 /nfs/dbraw/zinc/35/97/35/210359735.db2.gz ZWSLQAZHECSEMM-UHFFFAOYSA-N 0 3 332.407 2.852 50 30 EFEAHN COc1ccc(/C=C/c2nc(C#N)c(NCCN(C)C)o2)cc1OC ZINC000004851959 210300612 /nfs/dbraw/zinc/30/06/12/210300612.db2.gz WFSQKVNSOJRNCQ-SOFGYWHQSA-N 0 3 342.399 2.707 50 30 EFEAHN C=CCn1cc(CNCCNC(=O)c2ccccc2Cl)c(C)n1 ZINC000055060785 258014826 /nfs/dbraw/zinc/01/48/26/258014826.db2.gz ZVAVHQYEPMYITH-UHFFFAOYSA-N 0 3 332.835 2.551 50 30 EFEAHN C#Cc1ccc(CN2CCN(CCc3ccccc3)[C@H](CCO)C2)cc1 ZINC000019794691 258016745 /nfs/dbraw/zinc/01/67/45/258016745.db2.gz ICXAYDIYQVCFSQ-HSZRJFAPSA-N 0 3 348.490 2.779 50 30 EFEAHN N#Cc1ccnc(CN2CCN([C@@H]3CCc4ccccc4C3)CC2)c1 ZINC000299760535 258077315 /nfs/dbraw/zinc/07/73/15/258077315.db2.gz VZJAQSTUWSXRIL-OAQYLSRUSA-N 0 3 332.451 2.628 50 30 EFEAHN CCN(CC)CCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 ZINC000009304931 279113713 /nfs/dbraw/zinc/11/37/13/279113713.db2.gz OWEJENGWUDJMKG-UHFFFAOYSA-N 0 3 334.489 2.865 50 30 EFEAHN COc1ccc([C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2NC(C)=O)cc1 ZINC000095531532 473221896 /nfs/dbraw/zinc/22/18/96/473221896.db2.gz LBEZEDDASQNCHN-LEWJYISDSA-N 0 3 349.434 2.671 50 30 EFEAHN CCCN1CCCn2nc(CNc3nc(C)cc(C)c3C#N)cc2C1 ZINC000082087386 473286067 /nfs/dbraw/zinc/28/60/67/473286067.db2.gz YBOKWVRMWKDAJC-UHFFFAOYSA-N 0 3 338.459 2.994 50 30 EFEAHN C=CCOc1c(Br)cc(CNC[C@@H](C)O)cc1OCC ZINC000002178123 471402749 /nfs/dbraw/zinc/40/27/49/471402749.db2.gz YHBPFTMNBAIVOK-LLVKDONJSA-N 0 3 344.249 2.883 50 30 EFEAHN Cc1cccc(-n2cc(O)c(-c3nc4ccccc4n3C)c2N)c1C ZINC000005214019 471493025 /nfs/dbraw/zinc/49/30/25/471493025.db2.gz FUHAQUDTIYDMFW-UHFFFAOYSA-N 0 3 332.407 2.907 50 30 EFEAHN C=CCOc1ccc(OCCN2CCC[C@H](C(=O)OCC)C2)cc1 ZINC000006703405 471562149 /nfs/dbraw/zinc/56/21/49/471562149.db2.gz MSSFEPLNHFISNR-INIZCTEOSA-N 0 3 333.428 2.905 50 30 EFEAHN CCOc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1OC ZINC000018222895 471973252 /nfs/dbraw/zinc/97/32/52/471973252.db2.gz KYJCYBHZYWIAJY-UHFFFAOYSA-N 0 3 338.411 2.598 50 30 EFEAHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccc(OC)nn1 ZINC000067755588 472083908 /nfs/dbraw/zinc/08/39/08/472083908.db2.gz WBUPQNZFDXANLO-INIZCTEOSA-N 0 3 328.416 2.726 50 30 EFEAHN COc1ccc([C@@H](CNc2oc(C)nc2C#N)N(C)C)cc1OC ZINC000027992972 472206611 /nfs/dbraw/zinc/20/66/11/472206611.db2.gz ROBVVCMQRUIACR-CQSZACIVSA-N 0 3 330.388 2.587 50 30 EFEAHN COCCN[C@H](c1ccc(C#N)cc1)[C@H]1CCN(CCC(C)C)C1=O ZINC000096663713 472392936 /nfs/dbraw/zinc/39/29/36/472392936.db2.gz BCJJUEGTZSNFGT-RTBURBONSA-N 0 3 343.471 2.730 50 30 EFEAHN CCC#CCN1CCC[C@@]2(CCC(=O)N(CCc3ccccn3)C2)C1 ZINC000077319009 472501649 /nfs/dbraw/zinc/50/16/49/472501649.db2.gz HASROFFKDGTWOV-OAQYLSRUSA-N 0 3 339.483 2.742 50 30 EFEAHN N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2CCN2CCCC2)c1 ZINC000077358264 472512537 /nfs/dbraw/zinc/51/25/37/472512537.db2.gz MPRKEUWYXRWZAH-QGZVFWFLSA-N 0 3 347.484 2.587 50 30 EFEAHN C=CCN(Cc1cccnc1)c1ncnc2sc3c(c21)CCNC3 ZINC000065398282 472934520 /nfs/dbraw/zinc/93/45/20/472934520.db2.gz LOOJEXZIAPBHEE-UHFFFAOYSA-N 0 3 337.452 2.925 50 30 EFEAHN N#Cc1ccccc1OCCN1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065512090 472961597 /nfs/dbraw/zinc/96/15/97/472961597.db2.gz YTMPJMPOXPMJGJ-MRXNPFEDSA-N 0 3 347.422 2.638 50 30 EFEAHN N#Cc1cccnc1NC[C@@H]1CCN(C[C@@H](O)c2cccc(F)c2)C1 ZINC000222203006 474166858 /nfs/dbraw/zinc/16/68/58/474166858.db2.gz QGKUBMGETATFFI-KBXCAEBGSA-N 0 3 340.402 2.560 50 30 EFEAHN C=CCc1cc(CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)ccc1OC ZINC000299765765 476154086 /nfs/dbraw/zinc/15/40/86/476154086.db2.gz AFGRSGZVUAVGDI-YZGWKJHDSA-N 0 3 331.456 2.928 50 30 EFEAHN COc1cc(/C=N/OCCN2CCCCCC2)cc(OC)c1OC ZINC000043761427 521998711 /nfs/dbraw/zinc/99/87/11/521998711.db2.gz SUDRMDMWFFWGIA-XMHGGMMESA-N 0 3 336.432 2.939 50 30 EFEAHN C=CCOc1ccc(CN2CCC[C@@H](C(N)=O)C2)c(OCC=C)c1 ZINC000055271163 214298829 /nfs/dbraw/zinc/29/88/29/214298829.db2.gz NCIVDVGFKUUIMY-MRXNPFEDSA-N 0 3 330.428 2.514 50 30 EFEAHN N#Cc1ccc(C(=O)NC[C@@H]2CCN(Cc3cccc(C#N)c3)C2)cc1 ZINC000067818442 215219835 /nfs/dbraw/zinc/21/98/35/215219835.db2.gz MMFYMZKSLDPIGD-IBGZPJMESA-N 0 3 344.418 2.682 50 30 EFEAHN Cc1ccc(C)c(-n2cc(O)c(-c3nc4ccccc4n3C)c2N)c1 ZINC000005009292 210360552 /nfs/dbraw/zinc/36/05/52/210360552.db2.gz KEASLZUSIVLWKL-UHFFFAOYSA-N 0 3 332.407 2.907 50 30 EFEAHN Cc1ccc(CN(CCN(C)C)C(=O)Nc2ccc(C#N)nc2)s1 ZINC000299801767 258104730 /nfs/dbraw/zinc/10/47/30/258104730.db2.gz XNXQLLNIHVYEAA-UHFFFAOYSA-N 0 3 343.456 2.919 50 30 EFEAHN C[C@@H]1CN(C)Cc2c1nc(N)c(C#N)c2-c1cnc(-c2ccco2)nc1 ZINC000072124118 274338543 /nfs/dbraw/zinc/33/85/43/274338543.db2.gz FBEVSWIKEGTTMG-LLVKDONJSA-N 0 3 346.394 2.801 50 30 EFEAHN CCN1CCc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)c2C1 ZINC000072130641 276236540 /nfs/dbraw/zinc/23/65/40/276236540.db2.gz BMGFEDZOLMXCAW-UHFFFAOYSA-N 0 3 335.411 2.539 50 30 EFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC(OC)OC)[C@H]3C[C@@H]12 ZINC000004028558 277812501 /nfs/dbraw/zinc/81/25/01/277812501.db2.gz QLQWTPOKMDDMPR-RUEZSYAVSA-N 0 3 337.460 2.509 50 30 biogenic EFEAHN N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2CCN2CCCC2)c1 ZINC000077358269 303204794 /nfs/dbraw/zinc/20/47/94/303204794.db2.gz MPRKEUWYXRWZAH-KRWDZBQOSA-N 0 3 347.484 2.587 50 30 EFEAHN CC1(C)CC(=O)C([C@@H](c2cccnc2)C(C#N)C(N)=S)C(=O)C1 ZINC000000406179 471354639 /nfs/dbraw/zinc/35/46/39/471354639.db2.gz SPHUESUBWCXKME-RISCZKNCSA-N 0 3 329.425 2.792 50 30 EFEAHN CCOC(=O)C1CCN(CCCCOc2ccc(C#N)cc2)CC1 ZINC000006701795 471560493 /nfs/dbraw/zinc/56/04/93/471560493.db2.gz ZMLFFBQTZBWQGI-UHFFFAOYSA-N 0 3 330.428 2.992 50 30 EFEAHN CCOC(=O)C1CCN(CCCCOc2ccccc2C#N)CC1 ZINC000006702661 471561026 /nfs/dbraw/zinc/56/10/26/471561026.db2.gz PAFIUGHZSCZZJC-UHFFFAOYSA-N 0 3 330.428 2.992 50 30 EFEAHN CN(C)c1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cc1 ZINC000067921150 472109912 /nfs/dbraw/zinc/10/99/12/472109912.db2.gz UVEXKDRABTUKJL-WMLDXEAASA-N 0 3 333.439 2.960 50 30 EFEAHN CCCCN1C[C@@]2(CCCN(Cc3cc(C#N)n(C)c3)C2)CCC1=O ZINC000077342505 472507311 /nfs/dbraw/zinc/50/73/11/472507311.db2.gz PPVWAKDZFDQCOP-FQEVSTJZSA-N 0 3 342.487 2.901 50 30 EFEAHN Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1cccc(CN(C)C)c1 ZINC000071589495 472553741 /nfs/dbraw/zinc/55/37/41/472553741.db2.gz GMHNLSZIARKXTR-UHFFFAOYSA-N 0 3 346.438 2.973 50 30 EFEAHN N#Cc1cccnc1NC[C@H]1CCN(C[C@@H](O)c2cccc(F)c2)C1 ZINC000065531075 472967909 /nfs/dbraw/zinc/96/79/09/472967909.db2.gz QGKUBMGETATFFI-RDTXWAMCSA-N 0 3 340.402 2.560 50 30 EFEAHN N#Cc1ccc(NC[C@@H]2CCN(C[C@@H](O)c3cccc(F)c3)C2)nc1 ZINC000222201273 474166692 /nfs/dbraw/zinc/16/66/92/474166692.db2.gz FINNZIGBMIQRMS-MAUKXSAKSA-N 0 3 340.402 2.560 50 30 EFEAHN C=C[C@@H]1CCN(C(=O)NC2CCN(CCc3ccccc3)CC2)C1 ZINC000584897110 479275508 /nfs/dbraw/zinc/27/55/08/479275508.db2.gz UIWMZHILOGWGSN-QGZVFWFLSA-N 0 3 327.472 2.911 50 30 EFEAHN C=CCN1C(=O)CC[C@@H]1CCNCc1cc2c(cc1Cl)OCO2 ZINC000015068261 518835425 /nfs/dbraw/zinc/83/54/25/518835425.db2.gz CKQPWWHXSLOMDV-CYBMUJFWSA-N 0 3 336.819 2.725 50 30 EFEAHN C=CCn1cc(CNCCc2nc(C)c3c(n2)CCCC3)c(C)n1 ZINC000055228214 519279836 /nfs/dbraw/zinc/27/98/36/519279836.db2.gz OEDPULRUWWLBSE-UHFFFAOYSA-N 0 3 325.460 2.687 50 30 EFEAHN C=CCn1ncc(CN2CCC[C@@H](c3nnc4ccccn43)C2)c1C ZINC000820505365 1264779746 /nfs/dbraw/zinc/77/97/46/1264779746.db2.gz UHJQONKUHOTIGC-MRXNPFEDSA-N 0 3 336.443 2.800 50 30 EFEAHN OCC#Cc1csc(CN2CCC(O)(Cc3ccccc3)CC2)c1 ZINC000828644609 1267856151 /nfs/dbraw/zinc/85/61/51/1267856151.db2.gz LGESTVCWTBEBKT-UHFFFAOYSA-N 0 3 341.476 2.662 50 30 EFEAHN C=CCc1cc(CN(C)C[C@@H](C)N2CCOCC2)ccc1OCC ZINC000055326254 214307403 /nfs/dbraw/zinc/30/74/03/214307403.db2.gz FDHRMSHUIADVNN-QGZVFWFLSA-N 0 3 332.488 2.966 50 30 EFEAHN N#Cc1ccc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)cc1 ZINC000067804908 215217010 /nfs/dbraw/zinc/21/70/10/215217010.db2.gz LYBJQPOXODZQOP-ZWKOTPCHSA-N 0 3 336.391 2.637 50 30 EFEAHN C[C@H]1CCCCN1C1CN(CCCC(=O)Nc2ccc(C#N)cc2)C1 ZINC000244874158 243090467 /nfs/dbraw/zinc/09/04/67/243090467.db2.gz WVOBHLWTYCYUMC-INIZCTEOSA-N 0 3 340.471 2.836 50 30 EFEAHN COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 ZINC000034141652 284305018 /nfs/dbraw/zinc/30/50/18/284305018.db2.gz JBSAZVIMJUOBNB-HIFRSBDPSA-N 0 3 337.828 2.828 50 30 endogenous,world EFEAHN Cc1nc(OCCN2CCCCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000012324208 211347463 /nfs/dbraw/zinc/34/74/63/211347463.db2.gz OFZSIMSOXRFMEH-UHFFFAOYSA-N 0 3 329.444 2.978 50 30 EFEAHN C=CCN1CC2(CCC1=O)CCN(Cc1ccc3c(c1)OCO3)CC2 ZINC000091411677 218001981 /nfs/dbraw/zinc/00/19/81/218001981.db2.gz QHWKKSNJJRPUPZ-UHFFFAOYSA-N 0 3 342.439 2.806 50 30 EFEAHN CC/N=C1/S[C@H](CS(=O)(=O)c2ccccc2)CN1C(C)C ZINC000004760210 210272777 /nfs/dbraw/zinc/27/27/77/210272777.db2.gz XQQWBSGOJUMBRW-ZGTROFRASA-N 0 3 326.487 2.662 50 30 EFEAHN C=CCN1CC2(CCC1=O)CCN(Cc1ccc(OC)c(O)c1)CC2 ZINC000091575509 258014668 /nfs/dbraw/zinc/01/46/68/258014668.db2.gz NQLJSDFLJZBLMW-UHFFFAOYSA-N 0 3 344.455 2.791 50 30 EFEAHN COc1cc(C=NNNc2nc(C)cc(C)n2)ccc1OC(F)F ZINC000170621881 533480773 /nfs/dbraw/zinc/48/07/73/533480773.db2.gz NNTPGSALLKMAAL-QGMBQPNBSA-N 0 3 337.330 2.654 50 30 EFEAHN [O-]C([N-]c1cn(CCc2ccc(O)cc2)n[o+]1)=[NH+]c1ccccc1 ZINC000138772619 473223954 /nfs/dbraw/zinc/22/39/54/473223954.db2.gz JCMTVHODDLDLFL-UHFFFAOYSA-O 0 3 325.348 2.568 50 30 EFEAHN COCCN[C@H](c1ccc(C#N)cc1)[C@@H]1CCN(CCC(C)C)C1=O ZINC000096663714 472392790 /nfs/dbraw/zinc/39/27/90/472392790.db2.gz BCJJUEGTZSNFGT-RBUKOAKNSA-N 0 3 343.471 2.730 50 30 EFEAHN Cc1c(CN2CCCC[C@H]2CCN2CCCC2=O)cc(C#N)n1C ZINC000077343509 472507207 /nfs/dbraw/zinc/50/72/07/472507207.db2.gz OMOHFSRIAAUTIR-KRWDZBQOSA-N 0 3 328.460 2.572 50 30 EFEAHN CCCCCCCN1CCN(c2ncnc3c2c(C)nn3C)CC1 ZINC000102705700 472589959 /nfs/dbraw/zinc/58/99/59/472589959.db2.gz WYVVZIIWOBSDAL-UHFFFAOYSA-N 0 3 330.480 2.764 50 30 EFEAHN C[C@H]1CN(C)Cc2c1nc(N)c(C#N)c2-c1cnc(-c2ccco2)nc1 ZINC000072124119 472631270 /nfs/dbraw/zinc/63/12/70/472631270.db2.gz FBEVSWIKEGTTMG-NSHDSACASA-N 0 3 346.394 2.801 50 30 EFEAHN C=CCc1c(C)nc(N)nc1N1CCC(CCn2ccnc2C)CC1 ZINC000091325358 472757111 /nfs/dbraw/zinc/75/71/11/472757111.db2.gz USGZOZXHAUBXST-UHFFFAOYSA-N 0 3 340.475 2.907 50 30 EFEAHN C=CCc1ccccc1OC[C@@H](O)CN1CCC(c2cn[nH]c2)CC1 ZINC000065464280 472948246 /nfs/dbraw/zinc/94/82/46/472948246.db2.gz RGRSMCYGKUBAFB-IBGZPJMESA-N 0 3 341.455 2.758 50 30 EFEAHN N#Cc1ccc(NC[C@H]2CCN(C[C@H](O)c3cccc(F)c3)C2)nc1 ZINC000065496604 472956725 /nfs/dbraw/zinc/95/67/25/472956725.db2.gz FINNZIGBMIQRMS-QAPCUYQASA-N 0 3 340.402 2.560 50 30 EFEAHN N#Cc1ccc(NC[C@H]2CCN(CCOc3ccccc3C#N)C2)nc1 ZINC000065502570 472958339 /nfs/dbraw/zinc/95/83/39/472958339.db2.gz FVUCBJVDWUWWGA-QGZVFWFLSA-N 0 3 347.422 2.638 50 30 EFEAHN CCCN1CC[C@H](NC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000584892174 479273216 /nfs/dbraw/zinc/27/32/16/479273216.db2.gz OMMAZGAAGIQHIW-SFHVURJKSA-N 0 3 340.471 2.738 50 30 EFEAHN CCN(CC)CCOC(=O)c1ccc(Nc2csc(=O)[nH]2)cc1 ZINC000001780125 520692789 /nfs/dbraw/zinc/69/27/89/520692789.db2.gz LEOZECZIPQDTBB-UHFFFAOYSA-N 0 3 335.429 2.672 50 30 EFEAHN C=CCOc1ccc(C(=O)N2CCN3CCC[C@@H]3C2)cc1OCC ZINC000055195964 214286932 /nfs/dbraw/zinc/28/69/32/214286932.db2.gz YVICVJFEYQGCCZ-MRXNPFEDSA-N 0 3 330.428 2.570 50 30 EFEAHN C=C(C)COc1ccc(C(=O)N(CCOC)C2CCN(C)CC2)cc1 ZINC000055359398 214311928 /nfs/dbraw/zinc/31/19/28/214311928.db2.gz OWKOJQRKBNBSAK-UHFFFAOYSA-N 0 3 346.471 2.824 50 30 EFEAHN CCC#CCN1CCC[C@@]2(CCC(=O)N(Cc3ccccn3)C2)C1 ZINC000072476825 216253894 /nfs/dbraw/zinc/25/38/94/216253894.db2.gz NLDSLSGHEBQOQP-HXUWFJFHSA-N 0 3 325.456 2.700 50 30 EFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CC)CC4)[C@H]3C[C@H]12 ZINC000020112143 212103453 /nfs/dbraw/zinc/10/34/53/212103453.db2.gz IRYDAUQTHJLBSW-DRJBRKBZSA-N 0 3 346.515 2.938 50 30 biogenic EFEAHN Cc1c(CN2CCCC[C@H]2CCc2nccn2C)cc(C#N)n1C ZINC000077406866 203385951 /nfs/dbraw/zinc/38/59/51/203385951.db2.gz AQSVCQMTTAXKES-KRWDZBQOSA-N 0 3 325.460 2.926 50 30 EFEAHN C=CCOc1ccccc1CN1CCN(CC(C)C)[C@@H](CCO)C1 ZINC000019790955 212067652 /nfs/dbraw/zinc/06/76/52/212067652.db2.gz ITDTVNOGAXKMDY-IBGZPJMESA-N 0 3 332.488 2.776 50 30 EFEAHN CN1CC[C@@](C)(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000426699938 257958271 /nfs/dbraw/zinc/95/82/71/257958271.db2.gz MDMDGDJZMVGUGU-IBGZPJMESA-N 0 3 340.471 2.595 50 30 EFEAHN C=CCN(Cc1ccccc1C)C(=O)CC[C@H](C)N1CCN(C)CC1 ZINC000055053429 258014881 /nfs/dbraw/zinc/01/48/81/258014881.db2.gz MTCAQMWBMZIERQ-IBGZPJMESA-N 0 3 343.515 2.926 50 30 EFEAHN COc1cc(C#N)c(NC(=O)CN(C)C2CCCCC2)cc1OC ZINC000001425569 471391190 /nfs/dbraw/zinc/39/11/90/471391190.db2.gz PGAIYGYKIWKRPS-UHFFFAOYSA-N 0 3 331.416 2.778 50 30 EFEAHN CN1C(=S)SC(=[N+]([O-])C=CCc2ccc([N+](=O)[O-])o2)C1(C)C ZINC000004785529 471475487 /nfs/dbraw/zinc/47/54/87/471475487.db2.gz ZBCYQLXJWJSPLI-SUBRXADHSA-N 0 3 341.414 2.850 50 30 EFEAHN CCCCc1nc(N2CCNCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000005737523 471519094 /nfs/dbraw/zinc/51/90/94/471519094.db2.gz OXKQCWVSBWLYDI-UHFFFAOYSA-N 0 3 328.460 2.557 50 30 EFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCC(OC)OC)[C@H]3C[C@@H]12 ZINC000012659874 471789250 /nfs/dbraw/zinc/78/92/50/471789250.db2.gz QLQWTPOKMDDMPR-LAIHZFQQSA-N 0 3 337.460 2.509 50 30 biogenic EFEAHN COCCN1CCC(c2c(C#N)c(N)nc3c2CCCCC3)CC1 ZINC000067820238 472093966 /nfs/dbraw/zinc/09/39/66/472093966.db2.gz LHPBQQDBPVNPNW-UHFFFAOYSA-N 0 3 328.460 2.630 50 30 EFEAHN N#Cc1cccc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)c1 ZINC000067956101 472115591 /nfs/dbraw/zinc/11/55/91/472115591.db2.gz NSOCGPXNQBIRDG-ZWKOTPCHSA-N 0 3 336.391 2.637 50 30 EFEAHN Cc1cc(/N=C/N2CCN(C)CC2)n2c3ccccc3nc2c1C#N ZINC000097944941 472510593 /nfs/dbraw/zinc/51/05/93/472510593.db2.gz KAZKACBHYUXCST-FYJGNVAPSA-N 0 3 332.411 2.575 50 30 EFEAHN C=C(C)COc1ccccc1CNCCNC(=O)c1cccnc1 ZINC000065371934 472927871 /nfs/dbraw/zinc/92/78/71/472927871.db2.gz UJGACDMIFDMVTN-UHFFFAOYSA-N 0 3 325.412 2.556 50 30 EFEAHN OCC#Cc1csc(CN2CCC(OCc3cccnc3)CC2)c1 ZINC000828644597 1267856026 /nfs/dbraw/zinc/85/60/26/1267856026.db2.gz JNHADUVXHRZLJC-UHFFFAOYSA-N 0 3 342.464 2.668 50 30 EFEAHN OCC#Cc1csc(CN2CCC(OCc3ccccn3)CC2)c1 ZINC000828644576 1267856699 /nfs/dbraw/zinc/85/66/99/1267856699.db2.gz GDRMYRGHNQHXQA-UHFFFAOYSA-N 0 3 342.464 2.668 50 30 EFEAHN C=CCOc1ccc(CN2CCC[C@H](C(N)=O)C2)c(OCC=C)c1 ZINC000055271161 214299790 /nfs/dbraw/zinc/29/97/90/214299790.db2.gz NCIVDVGFKUUIMY-INIZCTEOSA-N 0 3 330.428 2.514 50 30 EFEAHN N#Cc1ccccc1C(=O)NC[C@@H]1CCN(Cc2ccccc2F)C1 ZINC000067695714 215188323 /nfs/dbraw/zinc/18/83/23/215188323.db2.gz YIPRSNXZRFBFKU-HNNXBMFYSA-N 0 3 337.398 2.949 50 30 EFEAHN N#Cc1ccc(C(=O)NC[C@@H]2CCN(Cc3cccc(O)c3)C2)cc1 ZINC000067833686 215224651 /nfs/dbraw/zinc/22/46/51/215224651.db2.gz BSUFUMMDKPAHGQ-KRWDZBQOSA-N 0 3 335.407 2.516 50 30 EFEAHN CCN(CC)Cc1cnc2c(C(=O)Nc3cccc(C#N)c3)cnn2c1 ZINC000067956244 215260955 /nfs/dbraw/zinc/26/09/55/215260955.db2.gz QVDZFEMEYRXETO-UHFFFAOYSA-N 0 3 348.410 2.695 50 30 EFEAHN CCn1cc(CN(Cc2cccnc2)C2CCN(C)CC2)cc1C#N ZINC000072156818 216047119 /nfs/dbraw/zinc/04/71/19/216047119.db2.gz GQLGFPMXWNYUHC-UHFFFAOYSA-N 0 3 337.471 2.871 50 30 EFEAHN N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)cn1 ZINC000095381959 218314922 /nfs/dbraw/zinc/31/49/22/218314922.db2.gz LZNXRFVGRWFENA-FXAWDEMLSA-N 0 3 346.434 2.690 50 30 EFEAHN Cc1ccc(NC(=O)NC2CCN(C[C@@H]3CCCO3)CC2)cc1C#N ZINC000299761724 258078757 /nfs/dbraw/zinc/07/87/57/258078757.db2.gz NFAIFDAAULARAO-SFHVURJKSA-N 0 3 342.443 2.632 50 30 EFEAHN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CNCC)c1=O ZINC000014971568 471884027 /nfs/dbraw/zinc/88/40/27/471884027.db2.gz PNWDCTDJBVJMJD-UHFFFAOYSA-N 0 3 336.819 2.881 50 30 EFEAHN O=[N+](C=C([O-])c1ccc(Br)cc1)[C@H]1CCCC1=NO ZINC000015768199 471917115 /nfs/dbraw/zinc/91/71/15/471917115.db2.gz FNFRELLIMRSRID-JBJIHDBLSA-N 0 3 325.162 2.596 50 30 EFEAHN O=C(C=[N+]([O-])[C@H]1CCC/C1=N/O)c1ccc(Br)cc1 ZINC000015768199 471917116 /nfs/dbraw/zinc/91/71/16/471917116.db2.gz FNFRELLIMRSRID-JBJIHDBLSA-N 0 3 325.162 2.596 50 30 EFEAHN COc1ccc([C@H](CNc2oc(C)nc2C#N)N(C)C)cc1OC ZINC000027992977 472207503 /nfs/dbraw/zinc/20/75/03/472207503.db2.gz ROBVVCMQRUIACR-AWEZNQCLSA-N 0 3 330.388 2.587 50 30 EFEAHN N#Cc1ccc(NC[C@H]2CCN(C[C@@H](O)c3ccccc3F)C2)nc1 ZINC000097200675 472477936 /nfs/dbraw/zinc/47/79/36/472477936.db2.gz PAMYFXQIUZNARL-CRAIPNDOSA-N 0 3 340.402 2.560 50 30 EFEAHN C=CCOc1ccc(CN2CC[C@@H](C(=O)NCC)C2)cc1CC=C ZINC000055131206 214277305 /nfs/dbraw/zinc/27/73/05/214277305.db2.gz KCTPCEHWOZRGDF-GOSISDBHSA-N 0 3 328.456 2.938 50 30 EFEAHN C=CCn1cc(CNC[C@@H](c2cccnc2)N2CCCC2)c(C)n1 ZINC000055283407 214301690 /nfs/dbraw/zinc/30/16/90/214301690.db2.gz OEDGOSUDGOSTRB-IBGZPJMESA-N 0 3 325.460 2.699 50 30 EFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccco4)[C@H]3[C@@H]3O[C@]312 ZINC000004084951 210116145 /nfs/dbraw/zinc/11/61/45/210116145.db2.gz DPPIWYDVSJYNIM-COKFHCAMSA-N 0 3 345.439 2.895 50 30 biogenic EFEAHN N#Cc1cccc(CN2CCC[C@@H](CNC(=O)c3cncs3)C2)c1 ZINC000067741022 215201083 /nfs/dbraw/zinc/20/10/83/215201083.db2.gz RADGHNQWFYAXQE-INIZCTEOSA-N 0 3 340.452 2.657 50 30 EFEAHN N#Cc1c(N)nc2c(c1-c1ccc(-c3ccccn3)cc1)CNCC2 ZINC000072145801 216032172 /nfs/dbraw/zinc/03/21/72/216032172.db2.gz HQILAILCFIUQCM-UHFFFAOYSA-N 0 3 327.391 2.910 50 30 EFEAHN C#Cc1ccc(CN2CCN(CCc3ccccc3)[C@@H](CCO)C2)cc1 ZINC000019794692 258016263 /nfs/dbraw/zinc/01/62/63/258016263.db2.gz ICXAYDIYQVCFSQ-QHCPKHFHSA-N 0 3 348.490 2.779 50 30 EFEAHN CN1CCc2nc(N)c(C#N)c(-c3ccc(Br)cc3)c2C1 ZINC000022001684 277188338 /nfs/dbraw/zinc/18/83/38/277188338.db2.gz RFPWTVZEOHCUAH-UHFFFAOYSA-N 0 3 343.228 2.953 50 30 EFEAHN COc1ccccc1N1CCN(/N=C/c2ccc(N(C)C)cc2)CC1 ZINC000000230044 471338817 /nfs/dbraw/zinc/33/88/17/471338817.db2.gz WUTRXVOJLOUWFC-LTGZKZEYSA-N 0 3 338.455 2.917 50 30 EFEAHN COc1ccc([C@H]2N=C(Nc3ccc(Cl)cc3)NC(=N)N2)cc1 ZINC000003077722 471432412 /nfs/dbraw/zinc/43/24/12/471432412.db2.gz RFBGTHIOWPRFRD-CQSZACIVSA-N 0 3 329.791 2.752 50 30 EFEAHN C=CCOc1c(Br)cc(CNCCOC)cc1OC ZINC000006697925 471560113 /nfs/dbraw/zinc/56/01/13/471560113.db2.gz UIBHCZFWEVHEFJ-UHFFFAOYSA-N 0 3 330.222 2.759 50 30 EFEAHN C=CCOc1c(Br)cc(CNC(C)(C)CO)cc1OC ZINC000006702905 471561344 /nfs/dbraw/zinc/56/13/44/471561344.db2.gz RRKRJHYUAZTIAA-UHFFFAOYSA-N 0 3 344.249 2.883 50 30 EFEAHN C=CCOc1ccc(OCCN2CCC[C@@H](C(=O)OCC)C2)cc1 ZINC000006703404 471562478 /nfs/dbraw/zinc/56/24/78/471562478.db2.gz MSSFEPLNHFISNR-MRXNPFEDSA-N 0 3 333.428 2.905 50 30 EFEAHN N=C1NC(Nc2ccc(Br)cc2)=NC2(CCCCC2)N1 ZINC000008688054 471698297 /nfs/dbraw/zinc/69/82/97/471698297.db2.gz DNAPJUXHSDUKFZ-UHFFFAOYSA-N 0 3 336.237 2.605 50 30 aggregator EFEAHN CCCc1cc(=O)[n-]c(NC(=[NH2+])Nc2cccc(C(F)(F)F)c2)n1 ZINC000018156334 471970961 /nfs/dbraw/zinc/97/09/61/471970961.db2.gz RILCDAIPWPLEDD-UHFFFAOYSA-N 0 3 339.321 2.800 50 30 EFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CC)CC4)[C@H]3C[C@@H]12 ZINC000020112147 471986465 /nfs/dbraw/zinc/98/64/65/471986465.db2.gz 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/nfs/dbraw/zinc/62/09/40/518620940.db2.gz IJNXLCGPOMBIOU-KRWDZBQOSA-N 0 3 346.471 2.730 50 30 EFEAHN C=CCC(=O)N(C)C[C@H]1CCCN(CCc2ccccc2OC)C1 ZINC000012386401 518684628 /nfs/dbraw/zinc/68/46/28/518684628.db2.gz PLCMHYZJIHLZLX-QGZVFWFLSA-N 0 3 330.472 2.984 50 30 EFEAHN COC(=O)c1cc(C#CCN)ccc1NC(=O)OCc1ccccc1 ZINC000096300339 521798831 /nfs/dbraw/zinc/79/88/31/521798831.db2.gz SMZJIWJKOXSLEP-UHFFFAOYSA-N 0 3 338.363 2.532 50 30 EFEAHN CN1C(=S)SC(=[N+]([O-])C=CCc2ccc([N+](=O)[O-])o2)C1(C)C ZINC000004785530 523736731 /nfs/dbraw/zinc/73/67/31/523736731.db2.gz ZBCYQLXJWJSPLI-UAINKPMTSA-N 0 3 341.414 2.850 50 30 EFEAHN CN1CCCC[C@H]1CNC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426727526 536359979 /nfs/dbraw/zinc/35/99/79/536359979.db2.gz RCSPGPUTYDFGTC-SFHVURJKSA-N 0 3 340.471 2.738 50 30 EFEAHN CO[C@H]1CN(CCC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]1O ZINC000670442932 547490817 /nfs/dbraw/zinc/49/08/17/547490817.db2.gz ULCFKHULSCTGLG-PMACEKPBSA-N 0 3 336.435 2.578 50 30 EFEAHN C=C(C)COc1ccccc1NC(=O)CC[C@@H](C)N1CCN(C)CC1 ZINC000952961718 1284916705 /nfs/dbraw/zinc/91/67/05/1284916705.db2.gz YPOQLYDROZWRBF-QGZVFWFLSA-N 0 3 345.487 2.996 50 30 EFEAHN N#C[C@@H]1CCCN(c2ncnc3c2CCN(Cc2ccccc2)CC3)C1 ZINC000107007567 283056066 /nfs/dbraw/zinc/05/60/66/283056066.db2.gz SAQZKWMXJVQACE-SFHVURJKSA-N 0 3 347.466 2.817 50 30 EFEAHN COCCCN(C(=O)Nc1cccc(C#N)c1)C1CCN(C)CC1 ZINC000072163277 216052337 /nfs/dbraw/zinc/05/23/37/216052337.db2.gz RTSFIWSVKDPZGH-UHFFFAOYSA-N 0 3 330.432 2.523 50 30 EFEAHN COc1ccc(-n2cccc2-c2c(C#N)c(N)nc3c2CNCC3)cc1 ZINC000072174155 216065388 /nfs/dbraw/zinc/06/53/88/216065388.db2.gz KBEPJHJCWSBVAO-UHFFFAOYSA-N 0 3 345.406 2.647 50 30 EFEAHN N#Cc1ccc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1 ZINC000072462612 216245169 /nfs/dbraw/zinc/24/51/69/216245169.db2.gz KYKXCKBBHBHZTJ-UHFFFAOYSA-N 0 3 346.434 2.616 50 30 EFEAHN C=CCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1 ZINC000011878156 211262456 /nfs/dbraw/zinc/26/24/56/211262456.db2.gz XIDHEYPICFFJEI-UHFFFAOYSA-N 0 3 332.444 2.863 50 30 EFEAHN CNS(=O)(=O)c1cc(C(=N)Nc2c(C)cccc2C)ccc1C ZINC000096027837 473257266 /nfs/dbraw/zinc/25/72/66/473257266.db2.gz QHLXZDMPOFMLDZ-UHFFFAOYSA-N 0 3 331.441 2.557 50 30 EFEAHN N=C(N)NN=Cc1cc(Br)ccc1OCc1ccccc1 ZINC000001410743 471390258 /nfs/dbraw/zinc/39/02/58/471390258.db2.gz CNNMFPOACGPYMP-DJKKODMXSA-N 0 3 347.216 2.845 50 30 EFEAHN COC(=O)C(CC#CCN1CCCCC1)CC#CCN1CCCCC1 ZINC000005526119 471510278 /nfs/dbraw/zinc/51/02/78/471510278.db2.gz JDUJBVOEZDUVJI-UHFFFAOYSA-N 0 3 344.499 2.534 50 30 EFEAHN O=C(C#Cc1ccccc1)N[C@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000012437731 471776154 /nfs/dbraw/zinc/77/61/54/471776154.db2.gz OBZZMGXZVBHYHA-NRFANRHFSA-N 0 3 344.458 2.786 50 30 EFEAHN Cc1nc(-c2c(O)cn(-c3ccc(N(C)C)cc3)c2N)sc1C ZINC000013730047 471841324 /nfs/dbraw/zinc/84/13/24/471841324.db2.gz GKBTVGRDBWVONE-UHFFFAOYSA-N 0 3 328.441 2.543 50 30 EFEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CC)CC4)[C@H]3C[C@@H]12 ZINC000020112149 471986760 /nfs/dbraw/zinc/98/67/60/471986760.db2.gz 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479271193 /nfs/dbraw/zinc/27/11/93/479271193.db2.gz MSSMVEGZQIUJQL-INIZCTEOSA-N 0 3 344.434 2.593 50 30 EFEAHN CCCN1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1 ZINC000022930146 519857526 /nfs/dbraw/zinc/85/75/26/519857526.db2.gz OVUQMJCKZUEUHO-UHFFFAOYSA-N 0 3 338.496 2.941 50 30 EFEAHN Cn1cc(CN2C[C@@H]3CCC[C@]3(c3nnc(C4CC4)o3)C2)cc1C#N ZINC000685940505 550196913 /nfs/dbraw/zinc/19/69/13/550196913.db2.gz CAJSYXFAFZMBMM-KXBFYZLASA-N 0 3 337.427 2.711 50 30 EFEAHN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCN(C)C3(CCN(C)CC3)C1)C2 ZINC000067770872 202313319 /nfs/dbraw/zinc/31/33/19/202313319.db2.gz IUGRITTUNIQNJY-UWJYYQICSA-N 0 3 345.531 2.607 50 30 EFEAHN C=CCc1ccccc1OC[C@H](O)CN1CCC(c2cn[nH]c2)CC1 ZINC000065464275 201154590 /nfs/dbraw/zinc/15/45/90/201154590.db2.gz RGRSMCYGKUBAFB-LJQANCHMSA-N 0 3 341.455 2.758 50 30 EFEAHN N#Cc1cccc(OCCN2CC[C@H](CNc3ncccc3C#N)C2)c1 ZINC000065512151 201155233 /nfs/dbraw/zinc/15/52/33/201155233.db2.gz IJZRIPSWIURJGF-QGZVFWFLSA-N 0 3 347.422 2.638 50 30 EFEAHN CCCN1CCc2nc(N)c(C#N)c(-c3ccc(OC)c(O)c3)c2C1 ZINC000071760693 203109211 /nfs/dbraw/zinc/10/92/11/203109211.db2.gz WFKDZKNMEAKEMF-UHFFFAOYSA-N 0 3 338.411 2.685 50 30 EFEAHN Cn1cc(CN2CCCN(Cc3ccc(F)cc3)CC2)cc1C#N ZINC000072158276 203176430 /nfs/dbraw/zinc/17/64/30/203176430.db2.gz XMNQEXFKSDTASX-UHFFFAOYSA-N 0 3 326.419 2.744 50 30 EFEAHN Cc1c(CN2CCCC[C@@H]2CCc2nccn2C)cc(C#N)n1C ZINC000077406865 203386584 /nfs/dbraw/zinc/38/65/84/203386584.db2.gz AQSVCQMTTAXKES-QGZVFWFLSA-N 0 3 325.460 2.926 50 30 EFEAHN CCn1cc(CN2CCC(CCN3CCCC3=O)CC2)cc1C#N ZINC000077516436 203393287 /nfs/dbraw/zinc/39/32/87/203393287.db2.gz VTTFOFXMIHKRLD-UHFFFAOYSA-N 0 3 328.460 2.604 50 30 EFEAHN CN1[C@@H]2CC[C@H]1CCN(C(=O)c1ccc(-c3ccc(C#N)nc3)cc1)C2 ZINC000426471333 247283640 /nfs/dbraw/zinc/28/36/40/247283640.db2.gz INHPZKWYHBQKNT-VQTJNVASSA-N 0 3 346.434 2.929 50 30 EFEAHN CC/N=C1/S[C@@H](CS(=O)(=O)c2ccccc2)CN1C(C)C ZINC000004760209 210273001 /nfs/dbraw/zinc/27/30/01/210273001.db2.gz XQQWBSGOJUMBRW-UWZWCOGJSA-N 0 3 326.487 2.662 50 30 EFEAHN N#Cc1ccc(NC(=O)NCCN2CC[C@@H](c3ccccc3)C2)cn1 ZINC000299794074 258099153 /nfs/dbraw/zinc/09/91/53/258099153.db2.gz HZYBHZACRVDPKC-MRXNPFEDSA-N 0 3 335.411 2.564 50 30 EFEAHN CC(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO ZINC000002469755 471408934 /nfs/dbraw/zinc/40/89/34/471408934.db2.gz PNRHKDLOMHYRIW-UHFFFAOYSA-N 0 3 335.447 2.999 50 30 EFEAHN COc1ccc([C@@H]2N=C(Nc3ccc(Cl)cc3)NC(=N)N2)cc1 ZINC000003077723 471432063 /nfs/dbraw/zinc/43/20/63/471432063.db2.gz RFBGTHIOWPRFRD-AWEZNQCLSA-N 0 3 329.791 2.752 50 30 EFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccco4)[C@H]3[C@H]3O[C@@]312 ZINC000004084953 471458502 /nfs/dbraw/zinc/45/85/02/471458502.db2.gz DPPIWYDVSJYNIM-SPRRPYHMSA-N 0 3 345.439 2.895 50 30 biogenic EFEAHN Cc1ccc(-n2cc(O)c(-c3nc4ccccc4n3C)c2N)c(C)c1 ZINC000004749806 471474054 /nfs/dbraw/zinc/47/40/54/471474054.db2.gz ZAKNVPUVVMPAEL-UHFFFAOYSA-N 0 3 332.407 2.907 50 30 EFEAHN CC1(C)Cc2c(C#N)c(/N=C/N3CCOCC3)sc2C(C)(C)N1 ZINC000013113850 471816482 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