smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNC(=[NH+]CCOC)c1ccc(Nc2ncnc3[nH]cnc32)cc1 ZINC000004824428 522827971 /nfs/dbraw/zinc/82/79/71/522827971.db2.gz QUPTUHDHHKNDBW-UHFFFAOYSA-N 1 1 369.429 1.726 40 30 FDEBMO N#Cc1cccc(C[N@H+]2CCOC[C@@]3(CC[C@H](Cn4cncn4)O3)C2)c1 ZINC000096160491 525143893 /nfs/dbraw/zinc/14/38/93/525143893.db2.gz SPCPKSIGXARGOY-RTBURBONSA-N 1 1 353.426 1.600 40 30 FDEBMO N#Cc1cccc(C[N@H+]2CCOC[C@]3(CC[C@H](Cn4cncn4)O3)C2)c1 ZINC000096160489 525144137 /nfs/dbraw/zinc/14/41/37/525144137.db2.gz SPCPKSIGXARGOY-MOPGFXCFSA-N 1 1 353.426 1.600 40 30 FDEBMO C[N@@H+]1C[C@@H](COc2ccc(C#N)cn2)CC12CN(C(=O)c1ccoc1)C2 ZINC000585093772 571123852 /nfs/dbraw/zinc/12/38/52/571123852.db2.gz FJHRKMACIQNYLV-HNNXBMFYSA-N 1 1 352.394 1.772 40 30 FDEBMO C[N@H+]1C[C@@H](COc2ccc(C#N)cn2)CC12CN(C(=O)c1ccoc1)C2 ZINC000585093772 571123853 /nfs/dbraw/zinc/12/38/53/571123853.db2.gz FJHRKMACIQNYLV-HNNXBMFYSA-N 1 1 352.394 1.772 40 30 FDEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O ZINC000306125148 537601455 /nfs/dbraw/zinc/60/14/55/537601455.db2.gz CIBPKWYBUBPLPR-QAPCUYQASA-N 1 1 357.483 1.881 40 30 FDEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3ccnn3C)CCC[C@]2(C(=O)OCC)C1 ZINC000585108011 551572618 /nfs/dbraw/zinc/57/26/18/551572618.db2.gz AJVFCBRDYCBAEU-BEFAXECRSA-N 1 1 360.458 1.323 40 30 FDEBMO C=CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1 ZINC000030879307 263391142 /nfs/dbraw/zinc/39/11/42/263391142.db2.gz QFMUIBDXLIOWID-FHWLQOOXSA-N 1 1 362.470 1.728 40 30 biogenic,in-vitro FDEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3cccn3C)CCC[C@]2(C(=O)OCC)C1 ZINC000096083035 525128997 /nfs/dbraw/zinc/12/89/97/525128997.db2.gz DSEDLGMQWZGXLF-UZLBHIALSA-N 1 1 359.470 1.928 40 30 FDEBMO C=CCNC(=O)C[NH+]1CCC(NC(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000004908814 206186048 /nfs/dbraw/zinc/18/60/48/206186048.db2.gz VMPZQMANSILWMB-UHFFFAOYSA-N 1 1 361.442 1.200 40 30 FDEBMO Cn1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@H+]3C)cn1 ZINC000585093855 571124059 /nfs/dbraw/zinc/12/40/59/571124059.db2.gz JWXTYFVPOVOULL-MRXNPFEDSA-N 1 1 352.442 1.272 40 30 FDEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O ZINC000306125147 537600199 /nfs/dbraw/zinc/60/01/99/537600199.db2.gz CIBPKWYBUBPLPR-MAUKXSAKSA-N 1 1 357.483 1.881 40 30 FDEBMO C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000408708742 570659932 /nfs/dbraw/zinc/65/99/32/570659932.db2.gz MBAWIPCZCOKARE-AWEZNQCLSA-N 1 1 358.442 1.141 40 30 FDEBMO O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OCC[C@H](O)CO ZINC000035052138 519598749 /nfs/dbraw/zinc/59/87/49/519598749.db2.gz RKUMZEVCWKZXFV-BJVUTSRTSA-N 1 1 365.389 1.940 40 30 in-vitro FDEBMO Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@H]1COCC[N@@H+](CCO)C1 ZINC000257277337 571321806 /nfs/dbraw/zinc/32/18/06/571321806.db2.gz NXORZBUEPAQXEP-CQSZACIVSA-N 1 1 373.482 1.945 40 30 FDEBMO SCCN1Cn2c3ccccc3nc2N(CCC[NH+]2CCOCC2)C1 ZINC000013637791 518663904 /nfs/dbraw/zinc/66/39/04/518663904.db2.gz LNQDQXRQMRRDRZ-UHFFFAOYSA-N 1 1 361.515 1.725 40 30 FDEBMO C=CC[NH+]1CCN([C@H](CC)c2nnnn2Cc2ccc(OC)cc2)CC1 ZINC000020141336 518867367 /nfs/dbraw/zinc/86/73/67/518867367.db2.gz JBZCCXRSQZZPNQ-GOSISDBHSA-N 1 1 356.474 1.985 40 30 FDEBMO C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH3+] ZINC000021301244 518869785 /nfs/dbraw/zinc/86/97/85/518869785.db2.gz DNFOKYWFIILBGS-ZPOLXVRWSA-N 1 1 359.466 1.956 40 30 FDEBMO C=C[C@]12C[N@@H+](C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(c4ccccc4N(OC)C1=O)[C@@H]32 ZINC000040916683 519645091 /nfs/dbraw/zinc/64/50/91/519645091.db2.gz SSSCMFCWHWCCEH-MTYPYGCKSA-N 1 1 352.434 1.984 40 30 FDEBMO CC(=NNC(=N)N)c1ccc(Oc2ccc(C(C)=NNC(N)=[NH2+])cc2)cc1 ZINC000008637293 207238854 /nfs/dbraw/zinc/23/88/54/207238854.db2.gz IYZZCNSHNSLCKV-QEUMEHMPSA-N 1 1 366.429 1.893 40 30 FDEBMO C=CC[NH+]1CCN([C@@H](c2nnnn2CCOC)c2ccc(OC)cc2)CC1 ZINC000019593975 518821567 /nfs/dbraw/zinc/82/15/67/518821567.db2.gz SPHITKWGYKYWSU-GOSISDBHSA-N 1 1 372.473 1.221 40 30 FDEBMO Cc1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@@H+]3C)[nH]n1 ZINC000585093925 551568570 /nfs/dbraw/zinc/56/85/70/551568570.db2.gz PTFRHMRUBGGNAD-MRXNPFEDSA-N 1 1 352.442 1.570 40 30 FDEBMO Cc1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@H+]3C)n[nH]1 ZINC000585093925 551568571 /nfs/dbraw/zinc/56/85/71/551568571.db2.gz PTFRHMRUBGGNAD-MRXNPFEDSA-N 1 1 352.442 1.570 40 30 FDEBMO Cc1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@@H+]3C)n[nH]1 ZINC000585093925 551568572 /nfs/dbraw/zinc/56/85/72/551568572.db2.gz PTFRHMRUBGGNAD-MRXNPFEDSA-N 1 1 352.442 1.570 40 30 FDEBMO Cn1cc(C[N@H+]2CCC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1 ZINC000096048308 209099562 /nfs/dbraw/zinc/09/95/62/209099562.db2.gz AFZQEHHPFUCJTP-HKUYNNGSSA-N 1 1 352.442 1.922 40 30 FDEBMO C=CC[N@H+]1CCO[C@@H]2CN(S(=O)(=O)Cc3ccccc3)CC[C@@H]2C1 ZINC000096249635 525157053 /nfs/dbraw/zinc/15/70/53/525157053.db2.gz VODVCBDYNLNELG-QZTJIDSGSA-N 1 1 350.484 1.725 40 30 FDEBMO N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@H+](CC(=O)N4CCCC4)C[C@@H]23)nc1 ZINC000306134777 571319428 /nfs/dbraw/zinc/31/94/28/571319428.db2.gz NYCBJUBOBDRTQU-BZSNNMDCSA-N 1 1 370.453 1.291 40 30 FDEBMO N#CCCN(CCC[NH+]1CCOCC1)CN1C(=O)c2ccccc2C1=O ZINC000027440054 526456730 /nfs/dbraw/zinc/45/67/30/526456730.db2.gz YWAYIZIRYOLBEC-UHFFFAOYSA-N 1 1 356.426 1.178 40 30 FDEBMO C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH3+] ZINC000021302888 211310826 /nfs/dbraw/zinc/31/08/26/211310826.db2.gz BRJGPFREWPLMRN-ZPOLXVRWSA-N 1 1 357.450 1.732 40 30 FDEBMO N#Cc1ccc(C[N@@H+]2CCOC[C@]3(CC(=O)N(c4ccncn4)C3)C2)cc1 ZINC000585104958 551572042 /nfs/dbraw/zinc/57/20/42/551572042.db2.gz WMLXQAMHYHNUBU-HXUWFJFHSA-N 1 1 363.421 1.604 40 30 FDEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)C3CCOCC3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055989 210095444 /nfs/dbraw/zinc/09/54/44/210095444.db2.gz JGJXVQDQDLOHQZ-XLIONFOSSA-N 1 1 364.486 1.703 40 30 FDEBMO N#Cc1cccc(C[N@@H+]2CCc3n[nH]c(C(=O)N4CCOCC4)c3C2)c1 ZINC000096066601 222011328 /nfs/dbraw/zinc/01/13/28/222011328.db2.gz SQGWDRIMVIFOBK-UHFFFAOYSA-N 1 1 351.410 1.312 40 30 FDEBMO N#Cc1cccc(C[N@H+]2CCc3n[nH]c(C(=O)N4CCOCC4)c3C2)c1 ZINC000096066601 222011330 /nfs/dbraw/zinc/01/13/30/222011330.db2.gz SQGWDRIMVIFOBK-UHFFFAOYSA-N 1 1 351.410 1.312 40 30 FDEBMO O=C(c1ccccc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccc1 ZINC000020314867 526268210 /nfs/dbraw/zinc/26/82/10/526268210.db2.gz NLFAMKMBDYRYNP-SFHVURJKSA-N 1 1 366.417 1.847 40 30 FDEBMO C#CCOc1cccc(C[NH+]2CCN(c3ncc4c(n3)CCOC4)CC2)c1 ZINC000072372977 522224942 /nfs/dbraw/zinc/22/49/42/522224942.db2.gz PSBLIQBFBFPDJO-UHFFFAOYSA-N 1 1 364.449 1.884 40 30 FDEBMO C=CC[NH+]1CCN([C@H](c2nnnn2CCOC)c2ccc(OC)cc2)CC1 ZINC000019593974 220277770 /nfs/dbraw/zinc/27/77/70/220277770.db2.gz SPHITKWGYKYWSU-SFHVURJKSA-N 1 1 372.473 1.221 40 30 FDEBMO Cn1cc(C[N@H+]2CCC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1 ZINC000096048309 525128454 /nfs/dbraw/zinc/12/84/54/525128454.db2.gz AFZQEHHPFUCJTP-PKOBYXMFSA-N 1 1 352.442 1.922 40 30 FDEBMO C#CCN(C)Cc1nc(C2(O)CC[NH+](C3CCN(C)CC3)CC2)cs1 ZINC000225469769 537549727 /nfs/dbraw/zinc/54/97/27/537549727.db2.gz FBMYQHYRCWJRRR-UHFFFAOYSA-N 1 1 362.543 1.586 40 30 biogenic,in-vitro FDEBMO Cc1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)C[N@@H+]3C)no1 ZINC000585093960 551568290 /nfs/dbraw/zinc/56/82/90/551568290.db2.gz SYFMQXLQMILCBC-INIZCTEOSA-N 1 1 353.426 1.835 40 30 FDEBMO C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1 ZINC000030879339 519399710 /nfs/dbraw/zinc/39/97/10/519399710.db2.gz YSHLGKIUBQVDSD-FHWLQOOXSA-N 1 1 360.454 1.175 40 30 biogenic,in-vitro FDEBMO Cc1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@@H+]3C)no1 ZINC000585093961 551568295 /nfs/dbraw/zinc/56/82/95/551568295.db2.gz SYFMQXLQMILCBC-MRXNPFEDSA-N 1 1 353.426 1.835 40 30 FDEBMO CC[N@@H+](C)[C@H]1COC2(C1)CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000096220818 222084309 /nfs/dbraw/zinc/08/43/09/222084309.db2.gz LGDUAUAXZPWKLW-MRXNPFEDSA-N 1 1 363.483 1.822 40 30 FDEBMO CC(C)C[N@H+]1CCN(C)C(=O)C12CCN(C(=O)c1cccc(C#N)c1)CC2 ZINC000096230272 222090685 /nfs/dbraw/zinc/09/06/85/222090685.db2.gz QNBPWJHQUWBZJQ-UHFFFAOYSA-N 1 1 368.481 1.963 40 30 FDEBMO CC(=O)N1c2ccccc2[C@@]2(NC(=N)NC(Nc3cccc(C)c3)=[NH+]2)C1=O ZINC000019339164 263374318 /nfs/dbraw/zinc/37/43/18/263374318.db2.gz YLWHWWLIWUOMBY-IBGZPJMESA-N 1 1 362.393 1.236 40 30 FDEBMO CC(=NNC(=N)N)c1ccc(Oc2ccc(C(C)=NNC(N)=[NH2+])cc2)cc1 ZINC000017431003 220216328 /nfs/dbraw/zinc/21/63/28/220216328.db2.gz IYZZCNSHNSLCKV-CBSQCECLSA-N 1 1 366.429 1.893 40 30 FDEBMO N#Cc1ccc(C[N@@H+]2CCOC[C@@]3(CC(=O)N(c4ccncn4)C3)C2)cc1 ZINC000585104954 551571816 /nfs/dbraw/zinc/57/18/16/551571816.db2.gz WMLXQAMHYHNUBU-FQEVSTJZSA-N 1 1 363.421 1.604 40 30 FDEBMO C[NH+](C)CCN1C(C(=O)c2ccccc2)=C(N)c2ccccc2S1(=O)=O ZINC000001405763 518231161 /nfs/dbraw/zinc/23/11/61/518231161.db2.gz FKSLKQSBNMLTCQ-UHFFFAOYSA-N 1 1 371.462 1.763 40 30 FDEBMO CC(=O)N1c2ccccc2[C@]2(NC(=N)NC(Nc3cccc(C)c3)=[NH+]2)C1=O ZINC000019339160 263374376 /nfs/dbraw/zinc/37/43/76/263374376.db2.gz YLWHWWLIWUOMBY-LJQANCHMSA-N 1 1 362.393 1.236 40 30 FDEBMO C=CCNC(=O)C[NH+]1CCC(NC(=O)c2cc(OC)cc(OC)c2)CC1 ZINC000004908808 518318905 /nfs/dbraw/zinc/31/89/05/518318905.db2.gz UXEUGZCCTBGQDD-UHFFFAOYSA-N 1 1 361.442 1.200 40 30 FDEBMO N#Cc1cccc(C[N@H+]2CCOC[C@]3(CC[C@@H](Cn4cncn4)O3)C2)c1 ZINC000306139090 534806410 /nfs/dbraw/zinc/80/64/10/534806410.db2.gz SPCPKSIGXARGOY-OALUTQOASA-N 1 1 353.426 1.600 40 30 FDEBMO C=C1[C@@H](O)[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@@H+](CC)C[C@]4(C)CC[C@@H]2O ZINC000169671340 525626234 /nfs/dbraw/zinc/62/62/34/525626234.db2.gz AZAZKLKDEOMJBJ-NQGVWTFRSA-N 1 1 359.510 1.792 40 30 biogenic,in-vitro FDEBMO Cn1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)C[N@H+]3C)cn1 ZINC000585093854 571124017 /nfs/dbraw/zinc/12/40/17/571124017.db2.gz JWXTYFVPOVOULL-INIZCTEOSA-N 1 1 352.442 1.272 40 30 FDEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O ZINC000306125149 537601372 /nfs/dbraw/zinc/60/13/72/537601372.db2.gz CIBPKWYBUBPLPR-YJBOKZPZSA-N 1 1 357.483 1.881 40 30 FDEBMO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000008300602 560208773 /nfs/dbraw/zinc/20/87/73/560208773.db2.gz ZJICCTYTVITAGI-YQQAZPJKSA-N 1 1 361.467 1.267 40 30 biogenic,in-vitro FDEBMO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000008300602 560208774 /nfs/dbraw/zinc/20/87/74/560208774.db2.gz ZJICCTYTVITAGI-YQQAZPJKSA-N 1 1 361.467 1.267 40 30 biogenic,in-vitro FDEBMO C[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@]12CCN(CC(=O)N(C)C)C2=O ZINC000096201704 525148835 /nfs/dbraw/zinc/14/88/35/525148835.db2.gz PDLBVLSCZKPHNO-FOIQADDNSA-N 1 1 354.454 1.317 40 30 FDEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3cccnc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055982 203818804 /nfs/dbraw/zinc/81/88/04/203818804.db2.gz GQBXLEPXQIVQQQ-XLIONFOSSA-N 1 1 357.454 1.985 40 30 FDEBMO Cn1cc(C[N@H+]2CCC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1 ZINC000107730699 206023349 /nfs/dbraw/zinc/02/33/49/206023349.db2.gz AFZQEHHPFUCJTP-MJGOQNOKSA-N 1 1 352.442 1.922 40 30 FDEBMO CCOC(=O)c1sc(NC(=O)CN2CC[NH+](C)CC2)c(C#N)c1C ZINC000409386169 571319571 /nfs/dbraw/zinc/31/95/71/571319571.db2.gz RDCFMTPRCYBWDG-UHFFFAOYSA-N 1 1 350.444 1.291 40 30 FDEBMO C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 ZINC000067870671 204303158 /nfs/dbraw/zinc/30/31/58/204303158.db2.gz IFDVFDZTVCKSRL-OKZBNKHCSA-N 1 1 363.527 1.793 40 30 biogenic,in-vitro FDEBMO Cc1nn(C)c(-n2cccn2)c1C(=O)NC1CCN(c2[nH+]ccn2C)CC1 ZINC000328750718 571133741 /nfs/dbraw/zinc/13/37/41/571133741.db2.gz MVGVSKGHNTVSSO-UHFFFAOYSA-N 1 1 368.445 1.621 40 30 FDEBMO O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OCC[C@@H](O)CO ZINC000044681972 205110082 /nfs/dbraw/zinc/11/00/82/205110082.db2.gz RKUMZEVCWKZXFV-YOCZKUTFSA-N 1 1 365.389 1.940 40 30 in-vivo FDEBMO Cn1cc(C[N@H+]2CCC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1 ZINC000107730691 206022790 /nfs/dbraw/zinc/02/27/90/206022790.db2.gz AFZQEHHPFUCJTP-IEBWSBKVSA-N 1 1 352.442 1.922 40 30 FDEBMO CN(C)CC[N@@H+]1CCO[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2C1 ZINC000096249596 209143992 /nfs/dbraw/zinc/14/39/92/209143992.db2.gz NIUTWTQMMGXLOF-RTBURBONSA-N 1 1 356.470 1.283 40 30 FDEBMO CN(C)CC[N@H+]1CCO[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2C1 ZINC000096249596 209143997 /nfs/dbraw/zinc/14/39/97/209143997.db2.gz NIUTWTQMMGXLOF-RTBURBONSA-N 1 1 356.470 1.283 40 30 FDEBMO CCCCCCCNc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000100554185 520059214 /nfs/dbraw/zinc/05/92/14/520059214.db2.gz SHLCNZUWCBOXCM-UHFFFAOYSA-N 1 1 364.494 1.927 40 30 FDEBMO CC[N@@H+](C)[C@@H]1COC2(C1)CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000096220820 209138255 /nfs/dbraw/zinc/13/82/55/209138255.db2.gz LGDUAUAXZPWKLW-INIZCTEOSA-N 1 1 363.483 1.822 40 30 FDEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055983 525127183 /nfs/dbraw/zinc/12/71/83/525127183.db2.gz FDYFIPYQINZOQK-BEFAXECRSA-N 1 1 358.442 1.380 40 30 FDEBMO Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@@H]1COCC[N@@H+](CCO)C1 ZINC000257277336 571321729 /nfs/dbraw/zinc/32/17/29/571321729.db2.gz NXORZBUEPAQXEP-AWEZNQCLSA-N 1 1 373.482 1.945 40 30 FDEBMO O=C(c1ccccc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccc1 ZINC000020314872 526267691 /nfs/dbraw/zinc/26/76/91/526267691.db2.gz NLFAMKMBDYRYNP-GOSISDBHSA-N 1 1 366.417 1.847 40 30 FDEBMO Cc1cc(C[N@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n(C)n1 ZINC000306134042 210054477 /nfs/dbraw/zinc/05/44/77/210054477.db2.gz NCHLFQSMDTYRLB-WDSOQIARSA-N 1 1 367.453 1.911 40 30 FDEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O ZINC000306125146 537601474 /nfs/dbraw/zinc/60/14/74/537601474.db2.gz CIBPKWYBUBPLPR-CRAIPNDOSA-N 1 1 357.483 1.881 40 30 FDEBMO C[N@@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(C(=O)c1ccoc1)C2 ZINC000585093773 571123911 /nfs/dbraw/zinc/12/39/11/571123911.db2.gz FJHRKMACIQNYLV-OAHLLOKOSA-N 1 1 352.394 1.772 40 30 FDEBMO C[N@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(C(=O)c1ccoc1)C2 ZINC000585093773 571123912 /nfs/dbraw/zinc/12/39/12/571123912.db2.gz FJHRKMACIQNYLV-OAHLLOKOSA-N 1 1 352.394 1.772 40 30 FDEBMO C=CC[NH+]1CCN([C@@H](CC)c2nnnn2Cc2ccc(OC)cc2)CC1 ZINC000020141339 518868476 /nfs/dbraw/zinc/86/84/76/518868476.db2.gz JBZCCXRSQZZPNQ-SFHVURJKSA-N 1 1 356.474 1.985 40 30 FDEBMO CC(=O)NC[C@H]1CC[C@@]2(COCC[N@@H+](Cc3ccc(OCC#N)cc3)C2)O1 ZINC000306144201 571042820 /nfs/dbraw/zinc/04/28/20/571042820.db2.gz YZAIOLONHDNWFK-WOJBJXKFSA-N 1 1 373.453 1.475 40 30 FDEBMO C=CC[NH+]1CCN(Cc2nnnn2CCc2ccc(OC)c(OC)c2)CC1 ZINC000020142394 518867193 /nfs/dbraw/zinc/86/71/93/518867193.db2.gz HYFUDQPYHWXXHY-UHFFFAOYSA-N 1 1 372.473 1.237 40 30 FDEBMO C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000408708743 570659952 /nfs/dbraw/zinc/65/99/52/570659952.db2.gz MBAWIPCZCOKARE-CQSZACIVSA-N 1 1 358.442 1.141 40 30 FDEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3ccccn3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055985 222005828 /nfs/dbraw/zinc/00/58/28/222005828.db2.gz WFJHPHZGVRRXJK-UZLBHIALSA-N 1 1 357.454 1.985 40 30 FDEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)c3ccnnc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055984 222005734 /nfs/dbraw/zinc/00/57/34/222005734.db2.gz XYWCODQHNYGBNZ-APWZRJJASA-N 1 1 358.442 1.380 40 30 FDEBMO Cc1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)C[N@@H+]3C)[nH]n1 ZINC000585093924 571123868 /nfs/dbraw/zinc/12/38/68/571123868.db2.gz PTFRHMRUBGGNAD-INIZCTEOSA-N 1 1 352.442 1.570 40 30 FDEBMO Cc1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)C[N@H+]3C)n[nH]1 ZINC000585093924 571123869 /nfs/dbraw/zinc/12/38/69/571123869.db2.gz PTFRHMRUBGGNAD-INIZCTEOSA-N 1 1 352.442 1.570 40 30 FDEBMO Cc1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)C[N@@H+]3C)n[nH]1 ZINC000585093924 571123871 /nfs/dbraw/zinc/12/38/71/571123871.db2.gz PTFRHMRUBGGNAD-INIZCTEOSA-N 1 1 352.442 1.570 40 30 FDEBMO Cn1cncc1C[N@H+]1CC[C@@]2(CN(C)/C(=N/c3ccccc3)O2)[C@@H](O)C1 ZINC000257202082 571149450 /nfs/dbraw/zinc/14/94/50/571149450.db2.gz AKIYCVLNNMDHOU-WSUGQWEGSA-N 1 1 355.442 1.375 40 30 FDEBMO Cn1cncc1C[N@@H+]1CC[C@@]2(CN(C)/C(=N/c3ccccc3)O2)[C@@H](O)C1 ZINC000257202082 571149451 /nfs/dbraw/zinc/14/94/51/571149451.db2.gz AKIYCVLNNMDHOU-WSUGQWEGSA-N 1 1 355.442 1.375 40 30 FDEBMO N#Cc1cccc(C[N@H+]2CCOC[C@@]3(CC[C@@H](Cn4cncn4)O3)C2)c1 ZINC000306139091 534806944 /nfs/dbraw/zinc/80/69/44/534806944.db2.gz SPCPKSIGXARGOY-RBUKOAKNSA-N 1 1 353.426 1.600 40 30 FDEBMO C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 ZINC000020503934 518851120 /nfs/dbraw/zinc/85/11/20/518851120.db2.gz JPPKBHSVXPZWRP-OKZBNKHCSA-N 1 1 361.511 1.240 40 30 biogenic,in-vitro FDEBMO CN1C[C@@]2(CC[N@H+](Cc3ccnn3C)C[C@@H]2O)O/C1=N\c1ccccc1 ZINC000257341688 571163162 /nfs/dbraw/zinc/16/31/62/571163162.db2.gz ZLKTYCBIJWIWEB-WSUGQWEGSA-N 1 1 355.442 1.375 40 30 FDEBMO