smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C(C)C)C(C)C)c1 ZINC000022145556 263385071 /nfs/dbraw/zinc/38/50/71/263385071.db2.gz JRHTUXFRWLWMEZ-LJQANCHMSA-N 0 3 374.481 3.098 40 30 FGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000000883090 493778531 /nfs/dbraw/zinc/77/85/31/493778531.db2.gz URURYRILHZHNED-MRXNPFEDSA-N 0 3 361.401 3.166 40 30 FGEBHN C=CCN1C[C@H]2CN(C(=O)CC(F)(F)F)CC[C@]2(c2ccccc2)C1 ZINC000096083266 495000743 /nfs/dbraw/zinc/00/07/43/495000743.db2.gz DFLHKAJYIUUBFE-FUHWJXTLSA-N 0 3 352.400 3.227 40 30 FGEBHN C#CCNC(=O)[C@@H]1Cc2cn(CC#CC)c3cccc(c23)[C@H](CC(C)C)N1 ZINC000049171738 206086123 /nfs/dbraw/zinc/08/61/23/206086123.db2.gz QHYVZOYHXSJQQI-PMACEKPBSA-N 0 3 361.489 3.016 40 30 biogenic,in-vitro FGEBHN C=CCN1C[C@@H]2CN(C(=O)CC(F)(F)F)CC[C@]2(c2ccccc2)C1 ZINC000096083265 495000514 /nfs/dbraw/zinc/00/05/14/495000514.db2.gz DFLHKAJYIUUBFE-SJLPKXTDSA-N 0 3 352.400 3.227 40 30 FGEBHN CCN1CCN(c2ccc(/N=C/c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1 ZINC000000903970 132251852 /nfs/dbraw/zinc/25/18/52/132251852.db2.gz DOQNVNUVJCBOKJ-RCCKNPSSSA-N 0 3 368.437 3.496 40 30 FGEBHN C=CCN[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(O)/C=C/c1ccccc1 ZINC000095951393 494991321 /nfs/dbraw/zinc/99/13/21/494991321.db2.gz GHNBLHPFOAKAGG-MBQNMEIASA-N 0 3 358.482 3.216 40 30 FGEBHN O=C1c2ccccc2C(=O)C(NC[C@@H]2CCCN3CCCC[C@H]23)=C1Cl ZINC000104232729 206000318 /nfs/dbraw/zinc/00/03/18/206000318.db2.gz YTWAVIDYSNUFKZ-XJKSGUPXSA-N 0 3 358.869 3.370 40 30 FGEBHN C=CCn1ncc(CN(Cc2ccccn2)C[C@@H]2CCCN2CC)c1C ZINC000023247776 494559143 /nfs/dbraw/zinc/55/91/43/494559143.db2.gz DKQMDODJIGUEHX-NRFANRHFSA-N 0 3 353.514 3.259 40 30 FGEBHN CCOC(=O)C1=C[C@H](C2CC2)c2cc(C#CC(C)(C)N)c(F)cc2C1=O ZINC000255187342 497360854 /nfs/dbraw/zinc/36/08/54/497360854.db2.gz CVWGTBNIPDHPAR-CQSZACIVSA-N 0 3 355.409 3.094 40 30 FGEBHN C=CCN1CC[C@]2(CN(Cc3ccc(F)cc3)C[C@H]2c2nccs2)C1=O ZINC000306135317 498741532 /nfs/dbraw/zinc/74/15/32/498741532.db2.gz ONMYQPDHZVGKMW-FXAWDEMLSA-N 0 3 371.481 3.286 40 30 FGEBHN CCc1ccc(S(=O)(=O)/N=C2/SC(C)C(=O)N2c2ccccc2)cc1 ZINC000004538105 207027100 /nfs/dbraw/zinc/02/71/00/207027100.db2.gz MDXLYKCNRPGZDS-NIVDNSEKSA-N 0 3 374.487 3.462 40 30 FGEBHN N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCCN(Cc2cccs2)C3)n1 ZINC000096048302 209099522 /nfs/dbraw/zinc/09/95/22/209099522.db2.gz ABTTVIFUXPHNSH-APWZRJJASA-N 0 3 354.479 3.250 40 30 FGEBHN Cc1ccc(CN2CC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)s1 ZINC000096072929 209107235 /nfs/dbraw/zinc/10/72/35/209107235.db2.gz FIQACGQTWPIYBQ-QFBILLFUSA-N 0 3 354.479 3.169 40 30 FGEBHN CCc1ccc(S(=O)(=O)/N=C2/SC(C)C(=O)N2c2ccccc2)cc1 ZINC000006359206 207138361 /nfs/dbraw/zinc/13/83/61/207138361.db2.gz MDXLYKCNRPGZDS-HVCBDAARSA-N 0 3 374.487 3.462 40 30 FGEBHN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 ZINC000010366786 494151120 /nfs/dbraw/zinc/15/11/20/494151120.db2.gz HFIAEDMMIDIPNK-UHFFFAOYSA-N 0 3 363.461 3.451 40 30 FGEBHN CC[C@H]1C[N@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)N(C)CCC#N ZINC000015672851 494364942 /nfs/dbraw/zinc/36/49/42/494364942.db2.gz VALUXOLQBWCVBG-IRXDYDNUSA-N 0 3 373.497 3.011 40 30 biogenic,in-vitro FGEBHN CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)N(C)CCC#N ZINC000015672851 494364946 /nfs/dbraw/zinc/36/49/46/494364946.db2.gz VALUXOLQBWCVBG-IRXDYDNUSA-N 0 3 373.497 3.011 40 30 biogenic,in-vitro FGEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008300622 291064925 /nfs/dbraw/zinc/06/49/25/291064925.db2.gz ZDPCONWDOMFXNL-HEHGZKQESA-N 0 3 351.372 3.171 40 30 biogenic,in-vitro FGEBHN C=C(C)COc1cccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)c1 ZINC000012117030 494206278 /nfs/dbraw/zinc/20/62/78/494206278.db2.gz VUXRWALIFWWKHQ-QIDMFYOTSA-N 0 3 367.493 3.390 40 30 FGEBHN C=C(C)COc1ccccc1CN1[C@@H]2CC[C@H]1CC(O)(c1nccn1C)C2 ZINC000012117026 494206172 /nfs/dbraw/zinc/20/61/72/494206172.db2.gz CZZSSOBOLRIRDT-QIDMFYOTSA-N 0 3 367.493 3.390 40 30 FGEBHN C=CCN1CCNC[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000257246420 497394774 /nfs/dbraw/zinc/39/47/74/497394774.db2.gz IUAVKZDMKPAPQC-HXUWFJFHSA-N 0 3 350.462 3.139 40 30 FGEBHN C/C(=N\NC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1 ZINC000016942068 494403548 /nfs/dbraw/zinc/40/35/48/494403548.db2.gz ZGAVNXQAROBPJG-LTGZKZEYSA-N 0 3 359.543 3.021 40 30 FGEBHN Cc1c(/N=C\[C@H]2CCCN3CCCC[C@@H]23)c(=O)n(-c2ccccc2)n1C ZINC000017610816 494415619 /nfs/dbraw/zinc/41/56/19/494415619.db2.gz SEXYFKGWMWZYHK-JFRVVRINSA-N 0 3 352.482 3.451 40 30 FGEBHN Cc1ccsc1CN1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 ZINC000253599260 497344425 /nfs/dbraw/zinc/34/44/25/497344425.db2.gz NCNVGAYIGJFERB-BZSNNMDCSA-N 0 3 369.490 3.239 40 30 FGEBHN C=CCN1CC[C@]2(CN(Cc3ccsc3)C[C@H]2c2nccs2)C1=O ZINC000306132208 498738561 /nfs/dbraw/zinc/73/85/61/498738561.db2.gz LBQBSXUCINBZNW-MAUKXSAKSA-N 0 3 359.520 3.209 40 30 FGEBHN C#CCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1 ZINC000005063882 210106133 /nfs/dbraw/zinc/10/61/33/210106133.db2.gz DEZFZPSRFQVCIO-UHFFFAOYSA-N 0 3 363.457 3.217 40 30 FGEBHN C#CCN1CCC[C@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529993 210157713 /nfs/dbraw/zinc/15/77/13/210157713.db2.gz NEVKGZYSYWEXPD-PGRDOPGGSA-N 0 3 368.477 3.157 40 30 FGEBHN Cc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cccc(C#N)c4)C3)C2)n1 ZINC000096216197 222081885 /nfs/dbraw/zinc/08/18/85/222081885.db2.gz MMWPXIATABLSHK-HSZRJFAPSA-N 0 3 374.488 3.390 40 30 FGEBHN C#CCOc1ccc(CN2CCC(O)(c3cccc(C)c3)CC2)cc1OC ZINC000012344302 210140105 /nfs/dbraw/zinc/14/01/05/210140105.db2.gz YZDSLVVMFQOFGK-UHFFFAOYSA-N 0 3 365.473 3.499 40 30 FGEBHN C=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000007274998 263349411 /nfs/dbraw/zinc/34/94/11/263349411.db2.gz MCDNRXMYKNTLMD-UHFFFAOYSA-N 0 3 357.410 3.370 40 30 FGEBHN COc1ccccc1-c1cn2c(n1)CO[C@@H](CNCc1ccc(C#N)cc1)C2 ZINC000096269419 222106995 /nfs/dbraw/zinc/10/69/95/222106995.db2.gz AELJRUZFQNMSHW-SFHVURJKSA-N 0 3 374.444 3.119 40 30 biogenic,in-vitro FGEBHN N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCCN(Cc2ccc(F)cc2)C3)n1 ZINC000096073872 222012275 /nfs/dbraw/zinc/01/22/75/222012275.db2.gz JTOFNCOKBBJCSH-CTNGQTDRSA-N 0 3 366.440 3.328 40 30 FGEBHN C#CCN1CCC[C@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529997 494447372 /nfs/dbraw/zinc/44/73/72/494447372.db2.gz NEVKGZYSYWEXPD-XMSQKQJNSA-N 0 3 368.477 3.157 40 30 FGEBHN COc1ccc(/C=C\C(=O)c2cc(CN(C)C)c([O-])c(C[NH+](C)C)c2)cc1 ZINC000031870593 263392144 /nfs/dbraw/zinc/39/21/44/263392144.db2.gz OUMJUOPWDZWILS-FLIBITNWSA-N 0 3 368.477 3.420 40 30 FGEBHN N#Cc1cccc(N[C@H]2CO[C@@]3(C2)CCCN(Cc2cccs2)C3)n1 ZINC000096048300 494999663 /nfs/dbraw/zinc/99/96/63/494999663.db2.gz ABTTVIFUXPHNSH-VQIMIIECSA-N 0 3 354.479 3.250 40 30 FGEBHN C#CCN1CCC[C@@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529975 494447955 /nfs/dbraw/zinc/44/79/55/494447955.db2.gz MBPCREBAYFPQCK-KNQAVFIVSA-N 0 3 368.477 3.157 40 30 FGEBHN C#CCN1CCC[C@@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529995 263374547 /nfs/dbraw/zinc/37/45/47/263374547.db2.gz NEVKGZYSYWEXPD-AVRDEDQJSA-N 0 3 368.477 3.157 40 30 FGEBHN CN(C)CCC(=O)C(=Cc1ccc(Cl)c(Cl)c1)C(=O)CCN(C)C ZINC000001579205 493796341 /nfs/dbraw/zinc/79/63/41/493796341.db2.gz KXZMDXAEIMQHEF-UHFFFAOYSA-N 0 3 371.308 3.418 40 30 FGEBHN CN(C)CCC(=O)C(=Cc1c(Cl)cccc1Cl)C(=O)CCN(C)C ZINC000001607924 493796924 /nfs/dbraw/zinc/79/69/24/493796924.db2.gz IULBJKAIOFRMAM-UHFFFAOYSA-N 0 3 371.308 3.418 40 30 FGEBHN CCN(CC)CCOC(=O)c1ccc(/N=C2/c3ccccc3NC2=O)cc1 ZINC000005314071 520692657 /nfs/dbraw/zinc/69/26/57/520692657.db2.gz OWWNAAMCUXPRHB-UHFFFAOYSA-N 0 3 365.433 3.258 40 30 FGEBHN N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)n1 ZINC000096073871 222011906 /nfs/dbraw/zinc/01/19/06/222011906.db2.gz JTOFNCOKBBJCSH-PZJWPPBQSA-N 0 3 366.440 3.328 40 30 FGEBHN C=CCN1CC[C@@]2(CN(Cc3ccsc3)C[C@H]2c2nccs2)C1=O ZINC000306132210 498738476 /nfs/dbraw/zinc/73/84/76/498738476.db2.gz LBQBSXUCINBZNW-YJBOKZPZSA-N 0 3 359.520 3.209 40 30 FGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000000883089 219336329 /nfs/dbraw/zinc/33/63/29/219336329.db2.gz URURYRILHZHNED-INIZCTEOSA-N 0 3 361.401 3.166 40 30 FGEBHN CC1CCN(CCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)CC1 ZINC000019496918 263374341 /nfs/dbraw/zinc/37/43/41/263374341.db2.gz NNWXHVBUKWLRQD-UHFFFAOYSA-N 0 3 374.466 3.198 40 30 FGEBHN C#CCN1CCC[C@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529973 494447329 /nfs/dbraw/zinc/44/73/29/494447329.db2.gz MBPCREBAYFPQCK-DENIHFKCSA-N 0 3 368.477 3.157 40 30 FGEBHN CCOC(=O)C1=C[C@@H](C2CC2)c2cc(C#CC(C)(C)N)c(F)cc2C1=O ZINC000255187341 497360938 /nfs/dbraw/zinc/36/09/38/497360938.db2.gz CVWGTBNIPDHPAR-AWEZNQCLSA-N 0 3 355.409 3.094 40 30 FGEBHN CN(C)CCC(=O)C(=Cc1cc(Cl)cc(Cl)c1)C(=O)CCN(C)C ZINC000001589116 493797086 /nfs/dbraw/zinc/79/70/86/493797086.db2.gz YUEALUAHKNEWKR-UHFFFAOYSA-N 0 3 371.308 3.418 40 30 FGEBHN C#CCOc1cccc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2cccnc2)c1 ZINC000012135021 494207255 /nfs/dbraw/zinc/20/72/55/494207255.db2.gz MSUPATHWOSMUIZ-TYABSZSSSA-N 0 3 362.473 3.213 40 30 FGEBHN C=CCn1ncc(CN(Cc2ccccn2)C[C@H]2CCCN2CC)c1C ZINC000023247775 494559126 /nfs/dbraw/zinc/55/91/26/494559126.db2.gz DKQMDODJIGUEHX-OAQYLSRUSA-N 0 3 353.514 3.259 40 30 FGEBHN C=CCN1CC[C@@]2(CN(Cc3ccc(F)cc3)C[C@H]2c2nccs2)C1=O ZINC000306135318 498740009 /nfs/dbraw/zinc/74/00/09/498740009.db2.gz ONMYQPDHZVGKMW-PXNSSMCTSA-N 0 3 371.481 3.286 40 30 FGEBHN Cc1ccc(CN2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)s1 ZINC000107786412 206023370 /nfs/dbraw/zinc/02/33/70/206023370.db2.gz FIQACGQTWPIYBQ-VQIMIIECSA-N 0 3 354.479 3.169 40 30 FGEBHN C#CCNC(=O)[C@@H]1Cc2cn(CC3CC3)c3cccc(c23)[C@H](CC(C)C)N1 ZINC000049171555 206085628 /nfs/dbraw/zinc/08/56/28/206085628.db2.gz AOLRSXVKJGMFPY-PMACEKPBSA-N 0 3 363.505 3.402 40 30 biogenic,in-vitro FGEBHN N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCCN(Cc2cccs2)C3)n1 ZINC000096048303 494999775 /nfs/dbraw/zinc/99/97/75/494999775.db2.gz ABTTVIFUXPHNSH-LPHOPBHVSA-N 0 3 354.479 3.250 40 30 FGEBHN N#Cc1cccc(N[C@H]2CO[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)n1 ZINC000096073870 495001154 /nfs/dbraw/zinc/00/11/54/495001154.db2.gz JTOFNCOKBBJCSH-TZIWHRDSSA-N 0 3 366.440 3.328 40 30 FGEBHN COc1ccc(-c2cn3c(n2)CO[C@@H](CNCc2ccc(C#N)cc2)C3)cc1 ZINC000096296284 495009903 /nfs/dbraw/zinc/00/99/03/495009903.db2.gz PNFMKCMNUKCDFR-FQEVSTJZSA-N 0 3 374.444 3.119 40 30 biogenic,in-vitro FGEBHN Cn1c2ccccc2nc1C(C#N)c1nc(Cl)ncc1Br ZINC000013236954 494282754 /nfs/dbraw/zinc/28/27/54/494282754.db2.gz WCDBCRJFWNTRSV-QMMMGPOBSA-N 0 3 362.618 3.435 40 30 FGEBHN C=CCN1CC[C@@]2(CN(Cc3ccsc3)C[C@@H]2c2nccs2)C1=O ZINC000306132209 498738138 /nfs/dbraw/zinc/73/81/38/498738138.db2.gz LBQBSXUCINBZNW-QAPCUYQASA-N 0 3 359.520 3.209 40 30 FGEBHN Cn1ccc(=NN=C2C=CC(=NN=C3C=CC(=N)c4ccccc43)C=C2)cc1 ZINC000409419470 568630990 /nfs/dbraw/zinc/63/09/90/568630990.db2.gz IGKHPXVVDCKWQJ-UHFFFAOYSA-N 0 3 366.428 3.191 40 30 FGEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Br)cc1 ZINC000008300179 291064914 /nfs/dbraw/zinc/06/49/14/291064914.db2.gz XLLIDDMPQSGISR-HEHGZKQESA-N 0 3 363.255 3.341 40 30 biogenic,in-vitro FGEBHN Cn1c2ccccc2nc1C(C#N)c1nc(Cl)ncc1Br ZINC000005337982 204203541 /nfs/dbraw/zinc/20/35/41/204203541.db2.gz WCDBCRJFWNTRSV-MRVPVSSYSA-N 0 3 362.618 3.435 40 30 FGEBHN C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 ZINC000019016067 494434619 /nfs/dbraw/zinc/43/46/19/494434619.db2.gz ABHJDKZCUYFIAA-WOJBJXKFSA-N 0 3 366.436 3.059 40 30 FGEBHN C#CCOc1cccc(CN2C[C@@H]3CC[C@@](O)(c4ccc(C)cn4)[C@@H]3C2)c1 ZINC000019216015 494438370 /nfs/dbraw/zinc/43/83/70/494438370.db2.gz GFTZSGNZOVBNSD-WPYKKVEZSA-N 0 3 362.473 3.132 40 30 FGEBHN C=CCn1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)c1C ZINC000012344940 494226405 /nfs/dbraw/zinc/22/64/05/494226405.db2.gz RLRKAIZPOGNLLY-RLAPIPATSA-N 0 3 367.493 3.401 40 30 FGEBHN CCC1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O ZINC000016754885 494400289 /nfs/dbraw/zinc/40/02/89/494400289.db2.gz NHQFTRXRQNYBRY-VVLLMFOMSA-N 0 3 366.489 3.351 40 30 FGEBHN N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCCN(Cc2cccs2)C3)n1 ZINC000096048301 495000298 /nfs/dbraw/zinc/00/02/98/495000298.db2.gz ABTTVIFUXPHNSH-QFBILLFUSA-N 0 3 354.479 3.250 40 30 FGEBHN C=CCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2c2ccccc2)C1=O ZINC000096201894 495006604 /nfs/dbraw/zinc/00/66/04/495006604.db2.gz RNOXPAMGQYYQDG-FXAWDEMLSA-N 0 3 353.491 3.147 40 30 FGEBHN C=CCNCc1cc2c(C(C)(C)C)nn(-c3ccc(F)cc3)c2[nH]c1=O ZINC000012186530 494211294 /nfs/dbraw/zinc/21/12/94/494211294.db2.gz HZMRUGVFCTVHKW-UHFFFAOYSA-N 0 3 354.429 3.426 40 30 FGEBHN COc1ccc(/C=C/C(=O)c2cc(CN(C)C)c([O-])c(C[NH+](C)C)c2)cc1 ZINC000006374819 204245770 /nfs/dbraw/zinc/24/57/70/204245770.db2.gz OUMJUOPWDZWILS-DHZHZOJOSA-N 0 3 368.477 3.420 40 30 FGEBHN C#CCN1CCC[C@@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529999 494447614 /nfs/dbraw/zinc/44/76/14/494447614.db2.gz NEVKGZYSYWEXPD-GCJKJVERSA-N 0 3 368.477 3.157 40 30 FGEBHN C#CCN(C)Cc1nc(C2(O)CCN(CC3CCCCC3)CC2)cs1 ZINC000225469485 206117773 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LVJVVYZXCOCDNK-JOCHJYFZSA-N 0 3 362.477 3.072 40 30 FGEBHN N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCCN(Cc2ccc(F)cc2)C3)n1 ZINC000096073873 209108380 /nfs/dbraw/zinc/10/83/80/209108380.db2.gz JTOFNCOKBBJCSH-FPOVZHCZSA-N 0 3 366.440 3.328 40 30 FGEBHN N#Cc1cccc(N2CCOC[C@]3(CCCN(Cc4ccncc4)C3)C2)c1 ZINC000096229002 209140398 /nfs/dbraw/zinc/14/03/98/209140398.db2.gz LVJVVYZXCOCDNK-QFIPXVFZSA-N 0 3 362.477 3.072 40 30 FGEBHN COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C(C)C)C(C)C)c1 ZINC000022145553 494515755 /nfs/dbraw/zinc/51/57/55/494515755.db2.gz JRHTUXFRWLWMEZ-IBGZPJMESA-N 0 3 374.481 3.098 40 30 FGEBHN C#CCOc1ccc(CN2CCC(O)(c3ccccc3OC)CC2)cc1 ZINC000012344189 494226664 /nfs/dbraw/zinc/22/66/64/494226664.db2.gz SFKOIOQIQFXKIY-UHFFFAOYSA-N 0 3 351.446 3.191 40 30 FGEBHN O=C1c2ccccc2C(=O)C(NC[C@H]2CCCN3CCCC[C@H]23)=C1Cl ZINC000104232734 209259833 /nfs/dbraw/zinc/25/98/33/209259833.db2.gz YTWAVIDYSNUFKZ-CZUORRHYSA-N 0 3 358.869 3.370 40 30 FGEBHN Cc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cccc(C#N)c4)C3)C2)n1 ZINC000096216194 209135860 /nfs/dbraw/zinc/13/58/60/209135860.db2.gz MMWPXIATABLSHK-QHCPKHFHSA-N 0 3 374.488 3.390 40 30 FGEBHN Cc1ccc(CN2CC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)s1 ZINC000096072928 209106216 /nfs/dbraw/zinc/10/62/16/209106216.db2.gz FIQACGQTWPIYBQ-LPHOPBHVSA-N 0 3 354.479 3.169 40 30 FGEBHN C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CNCc1ccc(F)cc1 ZINC000004085343 493864434 /nfs/dbraw/zinc/86/44/34/493864434.db2.gz JHLRTSHNUXYPOF-SFGIZBKVSA-N 0 3 373.468 3.442 40 30 FGEBHN Cc1c(/N=C\[C@@H]2CCCN3CCCC[C@@H]23)c(=O)n(-c2ccccc2)n1C ZINC000017610812 494415065 /nfs/dbraw/zinc/41/50/65/494415065.db2.gz SEXYFKGWMWZYHK-QVQGDJTNSA-N 0 3 352.482 3.451 40 30 FGEBHN C=CCN1CC[C@]2(CN(Cc3ccc(F)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306135320 498739821 /nfs/dbraw/zinc/73/98/21/498739821.db2.gz ONMYQPDHZVGKMW-YLJYHZDGSA-N 0 3 371.481 3.286 40 30 FGEBHN CCC1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O ZINC000004538160 493881746 /nfs/dbraw/zinc/88/17/46/493881746.db2.gz NHQFTRXRQNYBRY-IUDBQGPFSA-N 0 3 366.489 3.351 40 30 FGEBHN COc1ccc(C2(NC(C)=O)CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000013562946 220074473 /nfs/dbraw/zinc/07/44/73/220074473.db2.gz AIOMYMAAOJOQPE-UHFFFAOYSA-N 0 3 363.461 3.194 40 30 FGEBHN C#CCN1CCC[C@](C[C@@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529969 263374333 /nfs/dbraw/zinc/37/43/33/263374333.db2.gz MBPCREBAYFPQCK-SIKLNZKXSA-N 0 3 368.477 3.157 40 30 FGEBHN N#Cc1cc(CN2CCC3(CC(Nc4ncccn4)C3)CC2)ccc1F ZINC000108526304 494730026 /nfs/dbraw/zinc/73/00/26/494730026.db2.gz PPDQMGDAOPKBBC-UHFFFAOYSA-N 0 3 351.429 3.344 40 30 FGEBHN C=CCN1C[C@H]2CN(C(=O)CC(F)(F)F)CC[C@@]2(c2ccccc2)C1 ZINC000248144549 518872673 /nfs/dbraw/zinc/87/26/73/518872673.db2.gz DFLHKAJYIUUBFE-WMZOPIPTSA-N 0 3 352.400 3.227 40 30 FGEBHN N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1ccc([N+](=O)[O-])cn1 ZINC000225235355 526804754 /nfs/dbraw/zinc/80/47/54/526804754.db2.gz MUWHIJIDNGLBLW-UHFFFAOYSA-N 0 3 358.789 3.094 40 30 FGEBHN C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OCC)c1OC ZINC000409329597 570750273 /nfs/dbraw/zinc/75/02/73/570750273.db2.gz GOOAIMIQKADFAA-FPLPWBNLSA-N 0 3 373.365 3.102 40 30 FGEBHN C#CCOc1ccc(CN2CCC(O)(c3ccc(C)cc3)CC2)cc1OC ZINC000012344309 210138518 /nfs/dbraw/zinc/13/85/18/210138518.db2.gz KCBOZPRSRHDPIJ-UHFFFAOYSA-N 0 3 365.473 3.499 40 30 FGEBHN C=CCN1CC[C@@]2(CN(Cc3ccc(F)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306135319 498740120 /nfs/dbraw/zinc/74/01/20/498740120.db2.gz ONMYQPDHZVGKMW-XLIONFOSSA-N 0 3 371.481 3.286 40 30 FGEBHN CC(N=NC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1 ZINC000040764088 518449141 /nfs/dbraw/zinc/44/91/41/518449141.db2.gz ZGAVNXQAROBPJG-PGMHBOJBSA-N 0 3 359.543 3.432 40 30 FGEBHN Cc1c(/N=C\[C@@H]2CCCN3CCCC[C@H]23)c(=O)n(-c2ccccc2)n1C ZINC000005921257 493945201 /nfs/dbraw/zinc/94/52/01/493945201.db2.gz SEXYFKGWMWZYHK-AFTMCHBNSA-N 0 3 352.482 3.451 40 30 FGEBHN [NH2+]=C(N=Cc1c([O-])ccc2ccccc21)Nc1nc2ccccc2c(=O)[nH]1 ZINC000018059316 220221659 /nfs/dbraw/zinc/22/16/59/220221659.db2.gz GRHISYSGDFLDSO-SSDVNMTOSA-N 0 3 357.373 3.082 40 30 FGEBHN N#CCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1 ZINC000225742833 497073800 /nfs/dbraw/zinc/07/38/00/497073800.db2.gz RAZKUDSMWUVEJN-UHFFFAOYSA-N 0 3 364.518 3.487 40 30 FGEBHN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCCOC)C2 ZINC000049171859 221020219 /nfs/dbraw/zinc/02/02/19/221020219.db2.gz PIBMECLPDZJQAJ-OALUTQOASA-N 0 3 369.509 3.191 40 30 biogenic,in-vitro FGEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1 ZINC000008300041 494081877 /nfs/dbraw/zinc/08/18/77/494081877.db2.gz BBEXUNRGQJNLIM-HEHGZKQESA-N 0 3 364.287 3.467 40 30 biogenic,in-vitro FGEBHN C#CCOc1cccc(CN2CCC(O)(c3ccccc3OC)CC2)c1 ZINC000012293009 494220733 /nfs/dbraw/zinc/22/07/33/494220733.db2.gz ZRVFSIDKWJIYAO-UHFFFAOYSA-N 0 3 351.446 3.191 40 30 FGEBHN C=CCN1CC[C@]2(CN(Cc3ccsc3)C[C@@H]2c2nccs2)C1=O ZINC000306132207 498738208 /nfs/dbraw/zinc/73/82/08/498738208.db2.gz LBQBSXUCINBZNW-CRAIPNDOSA-N 0 3 359.520 3.209 40 30 FGEBHN N=C(N)NN=C(C[C@H]1OC(=O)c2ccccc21)c1ccc2ccccc2c1 ZINC000005810479 493943902 /nfs/dbraw/zinc/94/39/02/493943902.db2.gz ICLIXDCBELVJFF-VZMLSGIISA-N 0 3 358.401 3.329 40 30 FGEBHN CC(=O)Nc1ccc(Nc2cc(C3CC3)nc(NCCN(C)C)n2)cc1 ZINC000329036612 499021937 /nfs/dbraw/zinc/02/19/37/499021937.db2.gz RKIFXWYAPAMENG-UHFFFAOYSA-N 0 3 354.458 3.101 40 30 FGEBHN C=CCN1CCNC[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000257246419 526457015 /nfs/dbraw/zinc/45/70/15/526457015.db2.gz IUAVKZDMKPAPQC-FQEVSTJZSA-N 0 3 350.462 3.139 40 30 FGEBHN N=C(N)NN=C(C[C@H]1OC(=O)c2ccccc21)c1ccc2ccccc2c1 ZINC000006576589 493967864 /nfs/dbraw/zinc/96/78/64/493967864.db2.gz ICLIXDCBELVJFF-CBTVAOKPSA-N 0 3 358.401 3.119 40 30 FGEBHN C=CCN1C[C@@H]2CN(Cc3ccc(F)cc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055976 222005141 /nfs/dbraw/zinc/00/51/41/222005141.db2.gz XRQVNFIELMUOLE-RXVVDRJESA-N 0 3 360.473 3.089 40 30 FGEBHN CCN(CC)c1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)c(O)c1 ZINC000019419366 263374246 /nfs/dbraw/zinc/37/42/46/263374246.db2.gz PVHZCSHYFDXMFE-QJOMJCCJSA-N 0 3 366.509 3.390 40 30 FGEBHN Cc1c(/N=C\[C@H]2CCCN3CCCC[C@H]23)c(=O)n(-c2ccccc2)n1C ZINC000005921259 493945634 /nfs/dbraw/zinc/94/56/34/493945634.db2.gz SEXYFKGWMWZYHK-LDDJXLJQSA-N 0 3 352.482 3.451 40 30 FGEBHN C=CCN1C[C@@H]2CN(C(=O)CC(F)(F)F)CC[C@@]2(c2ccccc2)C1 ZINC000248144547 518872465 /nfs/dbraw/zinc/87/24/65/518872465.db2.gz DFLHKAJYIUUBFE-AEFFLSMTSA-N 0 3 352.400 3.227 40 30 FGEBHN