smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)[n-]c(NC(=[NH2+])N(c2ccccc2)c2ccccc2)n1 ZINC000017054914 182072555 /nfs/dbraw/zinc/07/25/55/182072555.db2.gz JFTPSYTXJOFHFE-UHFFFAOYSA-N 0 1 319.368 2.863 40 30 DFEBMN CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1 ZINC000067801176 425913389 /nfs/dbraw/zinc/91/33/89/425913389.db2.gz MWYNWWZIPFHYKX-OAHLLOKOSA-N 0 1 301.390 2.657 40 30 DFEBMN Nc1nonc1N=C1CC(=O)C[C@@H](c2ccc(Cl)cc2)C1 ZINC000100903276 426483342 /nfs/dbraw/zinc/48/33/42/426483342.db2.gz CVIKDKLVYIEJEA-VIFPVBQESA-N 0 1 304.737 2.748 40 30 DFEBMN C=CCN(C)C(=O)NC1CCN(Cc2ccccc2F)CC1 ZINC000195570611 399187699 /nfs/dbraw/zinc/18/76/99/399187699.db2.gz RHTTYIVRWBGKIL-UHFFFAOYSA-N 0 1 305.397 2.618 40 30 DFEBMN C=C(C)CN1CCN(Cc2cnc(SCCC)nc2)CC1 ZINC000019525212 182128705 /nfs/dbraw/zinc/12/87/05/182128705.db2.gz QMZMXXAWPBNKIL-UHFFFAOYSA-N 0 1 306.479 2.672 40 30 DFEBMN O=[N+]([O-])c1ccc([O-])c(/C=N/C[C@H]2CCC[N@H+]3CCCC[C@@H]23)c1 ZINC000017610771 425787601 /nfs/dbraw/zinc/78/76/01/425787601.db2.gz LEVXMDULTLHBDO-QHQMAFQBSA-N 0 1 317.389 2.984 40 30 DFEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1 ZINC000020637787 425794003 /nfs/dbraw/zinc/79/40/03/425794003.db2.gz FJGPJDIGSSNRJP-SWLSCSKDSA-N 0 1 306.300 2.857 40 30 DFEBMN COc1ccccc1[C@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637863 425794782 /nfs/dbraw/zinc/79/47/82/425794782.db2.gz DMQHWLWNLNUXCP-LRDDRELGSA-N 0 1 318.336 2.726 40 30 DFEBMN CCC[NH2+]C([O-])=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 ZINC000409415992 428677677 /nfs/dbraw/zinc/67/76/77/428677677.db2.gz RRUCYYCDOJUKIS-UHFFFAOYSA-N 0 1 324.427 2.773 40 30 DFEBMN COc1ccccc1NC(=O)COc1ccccc1/C=N\O ZINC000108095006 398706681 /nfs/dbraw/zinc/70/66/81/398706681.db2.gz RJMRSNMZXRQFRB-YVLHZVERSA-N 0 1 300.314 2.521 40 30 DFEBMN N#CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccs1 ZINC000005483311 181248699 /nfs/dbraw/zinc/24/86/99/181248699.db2.gz CUGVEYMDDRNOIF-AWEZNQCLSA-N 0 1 324.361 2.850 40 30 DFEBMN COC(=O)C[C@](C)(NCc1cccc(C#N)c1)c1ccncc1 ZINC000191904278 200777299 /nfs/dbraw/zinc/77/72/99/200777299.db2.gz LRUCHHIFAHSWCJ-SFHVURJKSA-N 0 1 309.369 2.521 40 30 DFEBMN CC(C)CNC(=S)N/N=C\C=C/c1ccc(N(C)C)cc1 ZINC000017314187 182083078 /nfs/dbraw/zinc/08/30/78/182083078.db2.gz RCXQIKIQXKCGLW-DUTFHNRASA-N 0 1 304.463 2.872 40 30 DFEBMN N#Cc1ccc(F)c(CNC2(C(=O)NCC3CC3)CCCC2)c1 ZINC000085937264 542519270 /nfs/dbraw/zinc/51/92/70/542519270.db2.gz VYKIMLHJLXOQEB-UHFFFAOYSA-N 0 1 315.392 2.626 40 30 DFEBMN COc1ccc2nc(NC(=N)NCc3ccccc3)nc(C)c2c1 ZINC000058885981 425898470 /nfs/dbraw/zinc/89/84/70/425898470.db2.gz WXYYEKIAIXXGHM-UHFFFAOYSA-N 0 1 321.384 2.683 40 30 DFEBMN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000096223570 426408759 /nfs/dbraw/zinc/40/87/59/426408759.db2.gz PMRPRJSQMBDGMP-ZWKOTPCHSA-N 0 1 302.418 2.716 40 30 DFEBMN O=C1Nc2ccc(C(F)(F)F)cc2C1=N[N-]c1cccc[nH+]1 ZINC000223747888 426588933 /nfs/dbraw/zinc/58/89/33/426588933.db2.gz MJKJXTSKAMNMEE-UHFFFAOYSA-N 0 1 306.247 2.869 40 30 DFEBMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 ZINC000008254563 398371111 /nfs/dbraw/zinc/37/11/11/398371111.db2.gz XKVZZOSPMGDKGZ-OFQRWUPVSA-N 0 1 301.459 2.869 40 30 biogenic,in-vitro DFEBMN CC(=Cc1ccc(N(C)C(C)C)nc1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000193611261 201086061 /nfs/dbraw/zinc/08/60/61/201086061.db2.gz SBRGUKALPWRMMN-XYOKQWHBSA-N 0 1 323.400 2.750 40 30 DFEBMN C=CCN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O ZINC000409073667 257223264 /nfs/dbraw/zinc/22/32/64/257223264.db2.gz RAGVHMREDDBMQY-YRNVUSSQSA-N 0 1 306.299 2.523 40 30 DFEBMN COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000007419192 425643944 /nfs/dbraw/zinc/64/39/44/425643944.db2.gz OOJUNQXMLNQFQV-UHFFFAOYSA-N 0 1 302.355 2.676 40 30 DFEBMN CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCO)cc1 ZINC000038204585 425850931 /nfs/dbraw/zinc/85/09/31/425850931.db2.gz OTYAYNPSAIVNGT-ATVHPVEESA-N 0 1 315.329 2.802 40 30 DFEBMN Cc1cc([C@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)n[nH]1 ZINC000084110466 426232794 /nfs/dbraw/zinc/23/27/94/426232794.db2.gz OTKLPXMWPAATQY-KRWDZBQOSA-N 0 1 322.412 2.929 40 30 DFEBMN CC(=O)c1ccc(Oc2ccc(C(C)=NNC(=N)N)cc2)cc1 ZINC000004974448 181182328 /nfs/dbraw/zinc/18/23/28/181182328.db2.gz HXKKCKBFTCMVKP-JAIQZWGSSA-N 0 1 310.357 2.889 40 30 DFEBMN Cc1cc(=O)[nH]c(SCC(=O)c2ccc(F)cc2)c1C#N ZINC000005401587 181239542 /nfs/dbraw/zinc/23/95/42/181239542.db2.gz JAIIWPPZTGBSIB-UHFFFAOYSA-N 0 1 302.330 2.669 40 30 DFEBMN O=[N+]([O-])c1ccc([O-])c(/C=N/C[C@@H]2CCC[N@H+]3CCCC[C@@H]23)c1 ZINC000017610768 182084693 /nfs/dbraw/zinc/08/46/93/182084693.db2.gz LEVXMDULTLHBDO-LFGMUVATSA-N 0 1 317.389 2.984 40 30 DFEBMN CC(=Nc1ccccc1)C1C(=O)N[C@H](Cc2cccc(F)c2)C1=O ZINC000104184533 257232606 /nfs/dbraw/zinc/23/26/06/257232606.db2.gz ITILLAMCYIIFSI-QRYYFKOISA-N 0 1 324.355 2.822 40 30 DFEBMN N#Cc1ccc(-c2ccc(I)cc2)[nH]c1=O ZINC000016429394 264023574 /nfs/dbraw/zinc/02/35/74/264023574.db2.gz DCPQKMROZGNMPE-UHFFFAOYSA-N 0 1 322.105 2.518 40 30 DFEBMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 ZINC000008300471 425666058 /nfs/dbraw/zinc/66/60/58/425666058.db2.gz QSFUZMAVLAIWOO-YQQAZPJKSA-N 0 1 312.417 2.800 40 30 biogenic,in-vitro DFEBMN O=c1[nH]c(=S)[nH]nc1-c1ccccc1N=Cc1ccc(O)cc1 ZINC000005594920 425626058 /nfs/dbraw/zinc/62/60/58/425626058.db2.gz MQFGUKHKQTUPPV-RQZCQDPDSA-N 0 1 324.365 2.989 40 30 DFEBMN COc1cccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c1 ZINC000020637713 295320643 /nfs/dbraw/zinc/32/06/43/295320643.db2.gz CFIYVERWIVAXLJ-CZUORRHYSA-N 0 1 318.336 2.726 40 30 DFEBMN CC(=Nc1ccccc1)C1C(=O)N[C@@H](Cc2ccc(F)cc2)C1=O ZINC000004773859 181150255 /nfs/dbraw/zinc/15/02/55/181150255.db2.gz BWXJAOXXDHGUEN-WLSWZUKCSA-N 0 1 324.355 2.822 40 30 DFEBMN Cc1c(C=NNc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000005360477 181234556 /nfs/dbraw/zinc/23/45/56/181234556.db2.gz NSZYPYICOFKEOL-CPNJWEJPSA-N 0 1 306.369 2.930 40 30 DFEBMN CCC1S/C(=N/N=C\c2ccc(N(CC)CC)cc2)NC1=O ZINC000059488415 184139130 /nfs/dbraw/zinc/13/91/30/184139130.db2.gz NAUUKMGUOSGZKF-RQNDZEIBSA-N 0 1 318.446 2.864 40 30 DFEBMN N#Cc1ccccc1CO/N=C/c1ccc(N2CCOCC2)cc1 ZINC000007813986 425653168 /nfs/dbraw/zinc/65/31/68/425653168.db2.gz WTWHGQALTVFGGK-KGENOOAVSA-N 0 1 321.380 2.946 40 30 DFEBMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=C\N(C)C)c1 ZINC000104241168 425961723 /nfs/dbraw/zinc/96/17/23/425961723.db2.gz JHYUQAGPICBQOR-UWVJOHFNSA-N 0 1 318.812 2.745 40 30 DFEBMN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1cccc(C)n1)C2 ZINC000096223568 426409608 /nfs/dbraw/zinc/40/96/08/426409608.db2.gz PMRPRJSQMBDGMP-ROUUACIJSA-N 0 1 302.418 2.716 40 30 DFEBMN C=CCc1cc(C=Nn2c(CC)n[nH]c2=S)cc(OC)c1O ZINC000060799271 399143870 /nfs/dbraw/zinc/14/38/70/399143870.db2.gz BJCDGMJLQTZRAH-CXUHLZMHSA-N 0 1 318.402 2.828 40 30 DFEBMN Cc1ccc2c(c1)C(=N[N-]c1cccc[nH+]1)C(=O)N2C1CSC1 ZINC000223722553 292306052 /nfs/dbraw/zinc/30/60/52/292306052.db2.gz PZDOYSIUFBDNMC-SILNSSARSA-N 0 1 324.409 2.668 40 30 DFEBMN CC(C)CNC(=S)N/N=C/C=C/c1ccc(N(C)C)cc1 ZINC000001685734 425584840 /nfs/dbraw/zinc/58/48/40/425584840.db2.gz RCXQIKIQXKCGLW-VPHBVFCQSA-N 0 1 304.463 2.872 40 30 DFEBMN CN(C)CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 ZINC000002024829 425588395 /nfs/dbraw/zinc/58/83/95/425588395.db2.gz UBPFWYCQFZLKQE-UHFFFAOYSA-N 0 1 308.381 2.657 40 30 DFEBMN Cc1cc(C)n(-c2n[nH]c(=S)n2N=Cc2ccc(F)cc2)n1 ZINC000007757090 425650706 /nfs/dbraw/zinc/65/07/06/425650706.db2.gz JDVIJJNUXNUZAS-LZYBPNLTSA-N 0 1 316.365 2.765 40 30 DFEBMN CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]12CO2 ZINC000005350843 425623147 /nfs/dbraw/zinc/62/31/47/425623147.db2.gz HRFFGOYSUMKFFX-DHSIGJKJSA-N 0 1 303.402 2.802 40 30 DFEBMN O/N=C1\CCC=CCC[C@H]1N1CCN(c2ccc(O)cc2)CC1 ZINC000018101663 425787725 /nfs/dbraw/zinc/78/77/25/425787725.db2.gz ZHIWDRZAKRHFHC-OTAZIYCPSA-N 0 1 315.417 2.843 40 30 DFEBMN N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1F ZINC000020637833 425794226 /nfs/dbraw/zinc/79/42/26/425794226.db2.gz HRQPGNXTGGIGKW-XHDPSFHLSA-N 0 1 306.300 2.857 40 30 DFEBMN C=CCOC[C@H]1Cn2nccc2CN(Cc2cccs2)C1 ZINC000096059220 426395539 /nfs/dbraw/zinc/39/55/39/426395539.db2.gz JHMZRIKNPVSZEZ-CQSZACIVSA-N 0 1 303.431 2.779 40 30 DFEBMN CCCCCCCC[C@H](CN1CCOCC1)N1CCOCC1 ZINC000100923608 426483588 /nfs/dbraw/zinc/48/35/88/426483588.db2.gz OJGROJJUYUUEIP-GOSISDBHSA-N 0 1 312.498 2.770 40 30 DFEBMN O=C1c2ccccc2C(=O)C1=C1C=CN(CCN2CCCC2)C=C1 ZINC000002024838 280331068 /nfs/dbraw/zinc/33/10/68/280331068.db2.gz RKAKJXWLAISIOY-UHFFFAOYSA-N 0 1 320.392 2.801 40 30 DFEBMN O/N=C1\Cc2ccccc2[C@H]1N1CCN(Cc2ccccc2)CC1 ZINC000035079671 295390761 /nfs/dbraw/zinc/39/07/61/295390761.db2.gz PXYWFVJFERFPOJ-YDJIHCHBSA-N 0 1 321.424 2.932 40 30 DFEBMN COc1ccccc1[C@@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637852 295396058 /nfs/dbraw/zinc/39/60/58/295396058.db2.gz DMQHWLWNLNUXCP-MLGOLLRUSA-N 0 1 318.336 2.726 40 30 DFEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(F)c1 ZINC000020637791 283056062 /nfs/dbraw/zinc/05/60/62/283056062.db2.gz FJGPJDIGSSNRJP-WFASDCNBSA-N 0 1 306.300 2.857 40 30 DFEBMN Oc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1O ZINC000051376663 425883214 /nfs/dbraw/zinc/88/32/14/425883214.db2.gz JJOFSOYFIWZFQU-SXGWCWSVSA-N 0 1 312.354 2.901 40 30 DFEBMN O=S(=O)(Oc1cccc(/C=N\O)c1)c1ccc(Cl)cc1 ZINC000409066729 257223469 /nfs/dbraw/zinc/22/34/69/257223469.db2.gz MDNWVLBGCHIJNQ-DHDCSXOGSA-N 0 1 311.746 2.916 40 30 DFEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(F)c1 ZINC000020637784 283065268 /nfs/dbraw/zinc/06/52/68/283065268.db2.gz FJGPJDIGSSNRJP-DOMZBBRYSA-N 0 1 306.300 2.857 40 30 DFEBMN COc1ccc(/C(=N/O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000005526740 181253830 /nfs/dbraw/zinc/25/38/30/181253830.db2.gz IMRHWLDIKPVALB-FOCLMDBBSA-N 0 1 302.286 2.839 40 30 DFEBMN Cc1ccc(-c2ccc(CN=Nc3nn[nH]n3)o2)cc1Cl ZINC000005795390 181284954 /nfs/dbraw/zinc/28/49/54/181284954.db2.gz VQWAKAQZYQSEBR-VIZOYTHASA-N 0 1 302.725 2.868 40 30 DFEBMN CC(C)c1nc(NN=Cc2ccc(O)cc2O)cc(N(C)C)n1 ZINC000005849718 181290079 /nfs/dbraw/zinc/29/00/79/181290079.db2.gz PNCQWAYSOFAPCA-RQZCQDPDSA-N 0 1 315.377 2.523 40 30 DFEBMN CCc1cnc(CN(C)[C@@H]2CCN(Cc3ccc(C#N)cc3)C2)o1 ZINC000078891975 398995584 /nfs/dbraw/zinc/99/55/84/398995584.db2.gz ZBDHYSCLRMNGAC-QGZVFWFLSA-N 0 1 324.428 2.815 40 30 DFEBMN N#CC(C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccccc1 ZINC000016523802 182048488 /nfs/dbraw/zinc/04/84/88/182048488.db2.gz DECNQQMGXULDEO-AWEZNQCLSA-N 0 1 323.743 2.806 40 30 DFEBMN O=C(Nc1nc(-c2ccco2)n[nH]1)c1cc(=O)[nH]c2ccccc21 ZINC000078868645 527474277 /nfs/dbraw/zinc/47/42/77/527474277.db2.gz YQJUQXHCKNAUPS-UHFFFAOYSA-N 0 1 321.296 2.543 40 30 DFEBMN N#CC1(C(=O)NCc2nc3ccc(F)cc3[nH]2)CCCCC1 ZINC000080871779 192197437 /nfs/dbraw/zinc/19/74/37/192197437.db2.gz SJFRGFJSHGTZAL-UHFFFAOYSA-N 0 1 300.337 2.792 40 30 DFEBMN N#Cc1ccc(S(=O)(=O)CCN2CC[C@H]3CCCC[C@@H]32)cc1 ZINC000078993063 399006945 /nfs/dbraw/zinc/00/69/45/399006945.db2.gz KBFJRHJROKBAMP-WBVHZDCISA-N 0 1 318.442 2.596 40 30 DFEBMN CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccccc1 ZINC000409071972 257223534 /nfs/dbraw/zinc/22/35/34/257223534.db2.gz AAKSIYWKIJGBDU-LFIBNONCSA-N 0 1 321.354 2.661 40 30 DFEBMN COc1cccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c1 ZINC000020637719 425795193 /nfs/dbraw/zinc/79/51/93/425795193.db2.gz CFIYVERWIVAXLJ-XJKSGUPXSA-N 0 1 318.336 2.726 40 30 DFEBMN O/N=C1\Cc2ccccc2[C@@H]1N1CCN(Cc2ccccc2)CC1 ZINC000022872234 425796488 /nfs/dbraw/zinc/79/64/88/425796488.db2.gz PXYWFVJFERFPOJ-NHFXJNLRSA-N 0 1 321.424 2.932 40 30 DFEBMN Cc1cc([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)n[nH]1 ZINC000084110173 426232733 /nfs/dbraw/zinc/23/27/33/426232733.db2.gz FFJLEFGKXNRJRT-AWEZNQCLSA-N 0 1 300.406 2.898 40 30 DFEBMN N#Cc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1 ZINC000085435972 426251345 /nfs/dbraw/zinc/25/13/45/426251345.db2.gz CJODYNQBENBRMC-LJQANCHMSA-N 0 1 308.381 2.838 40 30 biogenic,in-vitro DFEBMN C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1 ZINC000096186683 426405366 /nfs/dbraw/zinc/40/53/66/426405366.db2.gz IBXVVOKRZCYKLT-PVAVHDDUSA-N 0 1 306.406 2.616 40 30 DFEBMN N#CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000005483637 303155195 /nfs/dbraw/zinc/15/51/95/303155195.db2.gz CUGVEYMDDRNOIF-CQSZACIVSA-N 0 1 324.361 2.850 40 30 DFEBMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NC1CCCCC1 ZINC000008300521 568422056 /nfs/dbraw/zinc/42/20/56/568422056.db2.gz IPHSNVYKFPAQMM-OFQRWUPVSA-N 0 1 307.507 2.680 40 30 biogenic,in-vitro DFEBMN N#Cc1ccc(S(=O)(=O)CCN2CC[C@@H]3CCCC[C@@H]32)cc1 ZINC000078993076 185142537 /nfs/dbraw/zinc/14/25/37/185142537.db2.gz KBFJRHJROKBAMP-RDJZCZTQSA-N 0 1 318.442 2.596 40 30 DFEBMN N#C[C@@H](COC(=O)c1ccn2cncc2c1)Cc1cccs1 ZINC000195550503 399184036 /nfs/dbraw/zinc/18/40/36/399184036.db2.gz HQLUICADHRHOPM-LBPRGKRZSA-N 0 1 311.366 2.935 40 30 DFEBMN N#CC(C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccccc1 ZINC000016523800 182048559 /nfs/dbraw/zinc/04/85/59/182048559.db2.gz DECNQQMGXULDEO-CQSZACIVSA-N 0 1 323.743 2.806 40 30 DFEBMN C=CCc1ccccc1OC[C@H](S)CN1CCN(CC)CC1 ZINC000022863963 182337714 /nfs/dbraw/zinc/33/77/14/182337714.db2.gz XQLVRGJOSIDRFC-QGZVFWFLSA-N 0 1 320.502 2.730 40 30 DFEBMN C#CCOc1cccc(CN(C)Cc2n[nH]c3c2CCCC3)c1 ZINC000012147149 425719679 /nfs/dbraw/zinc/71/96/79/425719679.db2.gz CTEBFRCINSWDJK-UHFFFAOYSA-N 0 1 309.413 2.933 40 30 DFEBMN COc1cc2c(cc1OCc1ccccc1)[nH]cc(C#N)c2=O ZINC000095937891 426375264 /nfs/dbraw/zinc/37/52/64/426375264.db2.gz WRAPTBOWJHVKIF-UHFFFAOYSA-N 0 1 306.321 2.987 40 30 DFEBMN C=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1ccccc1 ZINC000096200085 426406292 /nfs/dbraw/zinc/40/62/92/426406292.db2.gz NFTWHPRCKOYYAN-ZWKOTPCHSA-N 0 1 311.429 2.808 40 30 DFEBMN C=CCC1(C(=O)NC2CCN(Cc3cccnc3)CC2)CCC1 ZINC000192333139 427521284 /nfs/dbraw/zinc/52/12/84/427521284.db2.gz HWQWVICNRKYBPE-UHFFFAOYSA-N 0 1 313.445 2.909 40 30 DFEBMN O=[N+]([O-])c1ccc([O-])c(/C=N/C[C@H]2CCC[N@H+]3CCCC[C@H]23)c1 ZINC000005923848 398353663 /nfs/dbraw/zinc/35/36/63/398353663.db2.gz LEVXMDULTLHBDO-LIRJSKHBSA-N 0 1 317.389 2.984 40 30 DFEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccccc1OCC#N ZINC000052412198 398839472 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