smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1cc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c(C)n1 ZINC000012187406 494212038 /nfs/dbraw/zinc/21/20/38/494212038.db2.gz XEZQHGCBWRZQOM-LJQANCHMSA-N 1 1 369.465 3.287 40 30 FGEBMO C=CCn1cc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c(C)n1 ZINC000012187406 494212042 /nfs/dbraw/zinc/21/20/42/494212042.db2.gz XEZQHGCBWRZQOM-LJQANCHMSA-N 1 1 369.465 3.287 40 30 FGEBMO Cn1ccnc1C[NH+]1CCC(c2cccc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585293588 507586780 /nfs/dbraw/zinc/58/67/80/507586780.db2.gz JIJBGLYDZPBGGU-UHFFFAOYSA-N 1 1 373.464 3.205 40 30 FGEBMO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3ccncc3)n2)s1 ZINC000585293042 507586062 /nfs/dbraw/zinc/58/60/62/507586062.db2.gz CPTQPGGQJMLDCH-KRWDZBQOSA-N 1 1 362.462 3.307 40 30 FGEBMO N#Cc1cccc(N2CCC[C@]3(C[N@@H+](CC4CC4)CC(F)(F)C3)C2=O)c1 ZINC000306134261 132301525 /nfs/dbraw/zinc/30/15/25/132301525.db2.gz NHFHQECRXGONSA-IBGZPJMESA-N 1 1 359.420 3.422 40 30 FGEBMO N#Cc1cccc(N2CCC[C@]3(C[N@H+](CC4CC4)CC(F)(F)C3)C2=O)c1 ZINC000306134261 132301528 /nfs/dbraw/zinc/30/15/28/132301528.db2.gz NHFHQECRXGONSA-IBGZPJMESA-N 1 1 359.420 3.422 40 30 FGEBMO C=CC[N@H+]1C[C@H]2CN(C(=O)CC(F)(F)F)CC[C@]2(c2ccccc2)C1 ZINC000096083266 495000740 /nfs/dbraw/zinc/00/07/40/495000740.db2.gz DFLHKAJYIUUBFE-FUHWJXTLSA-N 1 1 352.400 3.227 40 30 FGEBMO Cc1cccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)c1C ZINC000256046362 497382777 /nfs/dbraw/zinc/38/27/77/497382777.db2.gz FMDMFQXQWZQHCJ-UHFFFAOYSA-N 1 1 372.476 3.078 40 30 FGEBMO N#Cc1c(N)nc(-c2c(O)cccc2OCC2CC2)cc1C1CC[NH2+]CC1 ZINC000006718453 204261946 /nfs/dbraw/zinc/26/19/46/204261946.db2.gz DYVFBWXIOCLHPP-UHFFFAOYSA-N 1 1 364.449 3.164 40 30 in-vitro FGEBMO O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=[NH+]/NCc2ccccc2Cl)c1 ZINC000008811715 494106186 /nfs/dbraw/zinc/10/61/86/494106186.db2.gz DLGUCPNHMWXLKY-FYJGNVAPSA-N 1 1 374.828 3.209 40 30 FGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3cccs3)C[C@H]2c2nccs2)C1=O ZINC000306126805 498739129 /nfs/dbraw/zinc/73/91/29/498739129.db2.gz FFPVXQTWAWSAQA-YJBOKZPZSA-N 1 1 359.520 3.209 40 30 FGEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)CC(F)(F)F)CC[C@]2(c2ccccc2)C1 ZINC000096083265 495000511 /nfs/dbraw/zinc/00/05/11/495000511.db2.gz DFLHKAJYIUUBFE-SJLPKXTDSA-N 1 1 352.400 3.227 40 30 FGEBMO COc1ccc(/C(C)=N/N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000019879221 523361164 /nfs/dbraw/zinc/36/11/64/523361164.db2.gz VTEDSZHAUJBTBA-OQKWZONESA-N 1 1 353.466 3.246 40 30 FGEBMO CN(C)c1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C#N)cc3)n2)cn1 ZINC000035426230 204268377 /nfs/dbraw/zinc/26/83/77/204268377.db2.gz SSWIWNROIXSIMF-SFHVURJKSA-N 1 1 374.448 3.406 40 30 biogenic,in-vitro FGEBMO CN(C)c1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C#N)cc3)n2)cn1 ZINC000035426230 204268383 /nfs/dbraw/zinc/26/83/83/204268383.db2.gz SSWIWNROIXSIMF-SFHVURJKSA-N 1 1 374.448 3.406 40 30 biogenic,in-vitro FGEBMO C=CCn1ncc(CN(Cc2ccccn2)C[C@@H]2CCC[N@@H+]2CC)c1C ZINC000023247776 494559142 /nfs/dbraw/zinc/55/91/42/494559142.db2.gz DKQMDODJIGUEHX-NRFANRHFSA-N 1 1 353.514 3.259 40 30 FGEBMO Cc1nc(C[NH+]2CCC3(CC2)OCCN(CC#N)c2ccccc23)cs1 ZINC000096243974 495008757 /nfs/dbraw/zinc/00/87/57/495008757.db2.gz VQBSNXHKAFLBDP-UHFFFAOYSA-N 1 1 368.506 3.303 40 30 FGEBMO CC(=O)Oc1ccc(/C(C)=N\N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000024091709 519758805 /nfs/dbraw/zinc/75/88/05/519758805.db2.gz XOSPBUZLDPCYJP-XLNRJJMWSA-N 1 1 351.450 3.154 40 30 FGEBMO C=CCn1cc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c(C)n1 ZINC000012187404 494211894 /nfs/dbraw/zinc/21/18/94/494211894.db2.gz XEZQHGCBWRZQOM-IBGZPJMESA-N 1 1 369.465 3.287 40 30 FGEBMO C=CCn1cc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c(C)n1 ZINC000012187404 494211899 /nfs/dbraw/zinc/21/18/99/494211899.db2.gz XEZQHGCBWRZQOM-IBGZPJMESA-N 1 1 369.465 3.287 40 30 FGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3cccs3)C[C@@H]2c2nccs2)C1=O ZINC000306126802 498738223 /nfs/dbraw/zinc/73/82/23/498738223.db2.gz FFPVXQTWAWSAQA-CRAIPNDOSA-N 1 1 359.520 3.209 40 30 FGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(F)cc3)C[C@H]2c2nccs2)C1=O ZINC000306135317 498741528 /nfs/dbraw/zinc/74/15/28/498741528.db2.gz ONMYQPDHZVGKMW-FXAWDEMLSA-N 1 1 371.481 3.286 40 30 FGEBMO Cc1ccc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294997 507588250 /nfs/dbraw/zinc/58/82/50/507588250.db2.gz XSYCCLSETIJZRD-IBGZPJMESA-N 1 1 360.421 3.147 40 30 FGEBMO Cc1ccc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294997 507588256 /nfs/dbraw/zinc/58/82/56/507588256.db2.gz XSYCCLSETIJZRD-IBGZPJMESA-N 1 1 360.421 3.147 40 30 FGEBMO N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCC[N@@H+](Cc2cccs2)C3)n1 ZINC000096048302 209099520 /nfs/dbraw/zinc/09/95/20/209099520.db2.gz ABTTVIFUXPHNSH-APWZRJJASA-N 1 1 354.479 3.250 40 30 FGEBMO C=CCn1ncc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c1C ZINC000012187410 494212061 /nfs/dbraw/zinc/21/20/61/494212061.db2.gz AVJAGZDFVRVQON-LJQANCHMSA-N 1 1 369.465 3.287 40 30 FGEBMO C=CCn1ncc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c1C ZINC000012187410 494212064 /nfs/dbraw/zinc/21/20/64/494212064.db2.gz AVJAGZDFVRVQON-LJQANCHMSA-N 1 1 369.465 3.287 40 30 FGEBMO Cc1ccc(C[N@@H+]2C[C@@H](F)[C@@H](OCc3nc4cc(C#N)ccc4[nH]3)C2)cc1 ZINC000096112289 495001888 /nfs/dbraw/zinc/00/18/88/495001888.db2.gz DGCZCGAILSKXPA-XLIONFOSSA-N 1 1 364.424 3.482 40 30 biogenic,in-vitro FGEBMO Cc1ccc(C[N@H+]2C[C@@H](F)[C@@H](OCc3nc4cc(C#N)ccc4[nH]3)C2)cc1 ZINC000096112289 495001891 /nfs/dbraw/zinc/00/18/91/495001891.db2.gz DGCZCGAILSKXPA-XLIONFOSSA-N 1 1 364.424 3.482 40 30 biogenic,in-vitro FGEBMO Cc1ccc(C)c(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000256048562 497382594 /nfs/dbraw/zinc/38/25/94/497382594.db2.gz UKALUJZNOOFKRA-UHFFFAOYSA-N 1 1 372.476 3.078 40 30 FGEBMO Cc1ccc(C[N@H+]2CC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)s1 ZINC000096072929 209107233 /nfs/dbraw/zinc/10/72/33/209107233.db2.gz FIQACGQTWPIYBQ-QFBILLFUSA-N 1 1 354.479 3.169 40 30 FGEBMO Cc1cccc(NC(=S)N/[NH+]=C/c2ccc(N(C)CCO)cc2)c1C ZINC000006547399 493967136 /nfs/dbraw/zinc/96/71/36/493967136.db2.gz YMLZBHRATDJHIZ-DEDYPNTBSA-N 1 1 356.495 3.052 40 30 FGEBMO C=CC[NH+]1CCN(c2ncc(-c3cc(C)no3)c(-c3cccs3)n2)CC1 ZINC000072336736 494153594 /nfs/dbraw/zinc/15/35/94/494153594.db2.gz QHHLNGJPGSJTAF-UHFFFAOYSA-N 1 1 367.478 3.477 40 30 FGEBMO N#Cc1ccc(C[NH2+]C2(Cc3cc(-c4ccc(F)cc4)on3)COC2)cc1 ZINC000067897863 494687668 /nfs/dbraw/zinc/68/76/68/494687668.db2.gz XQENQFJJYSIVMI-UHFFFAOYSA-N 1 1 363.392 3.454 40 30 biogenic,in-vitro FGEBMO N#Cc1ccc2[nH]c(CO[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]3F)nc2c1 ZINC000096112280 495001790 /nfs/dbraw/zinc/00/17/90/495001790.db2.gz UPBJQGTVIHBEDU-APWZRJJASA-N 1 1 350.397 3.174 40 30 biogenic,in-vitro FGEBMO N#Cc1ccc2[nH]c(CO[C@H]3C[N@H+](Cc4ccccc4)C[C@H]3F)nc2c1 ZINC000096112280 495001792 /nfs/dbraw/zinc/00/17/92/495001792.db2.gz UPBJQGTVIHBEDU-APWZRJJASA-N 1 1 350.397 3.174 40 30 biogenic,in-vitro FGEBMO CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)N(C)CCC#N ZINC000015672851 494364939 /nfs/dbraw/zinc/36/49/39/494364939.db2.gz VALUXOLQBWCVBG-IRXDYDNUSA-N 1 1 373.497 3.011 40 30 biogenic,in-vitro FGEBMO C/C(=N/N1CC[NH+](Cc2ccc(C)cc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000028350774 493787326 /nfs/dbraw/zinc/78/73/26/493787326.db2.gz YIMYFMSQIWOQPU-FXBPSFAMSA-N 1 1 352.438 3.445 40 30 FGEBMO C=C(C)COc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)c1 ZINC000012117030 494206275 /nfs/dbraw/zinc/20/62/75/494206275.db2.gz VUXRWALIFWWKHQ-QIDMFYOTSA-N 1 1 367.493 3.390 40 30 FGEBMO C=CC[NH+]1CCN(c2ncc(-c3cc(C)no3)c(-c3ccco3)n2)CC1 ZINC000072338435 132302943 /nfs/dbraw/zinc/30/29/43/132302943.db2.gz MPOCPRDCPFECJA-UHFFFAOYSA-N 1 1 351.410 3.008 40 30 FGEBMO C=C(C)COc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1nccn1C)C2 ZINC000012117026 494206167 /nfs/dbraw/zinc/20/61/67/494206167.db2.gz CZZSSOBOLRIRDT-QIDMFYOTSA-N 1 1 367.493 3.390 40 30 FGEBMO C=C1[NH+]=C(SCC#N)N[C@@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408994347 499595427 /nfs/dbraw/zinc/59/54/27/499595427.db2.gz YRAPZSGEFTZBBX-INIZCTEOSA-N 1 1 359.451 3.179 40 30 FGEBMO N#Cc1ccc(C(=O)N2CCC[C@]23CCC[N@@H+](C[C@H]2CCCO2)CC3)cc1 ZINC000585100049 507566307 /nfs/dbraw/zinc/56/63/07/507566307.db2.gz DFRQGHSIMPPCGF-IRLDBZIGSA-N 1 1 367.493 3.198 40 30 FGEBMO Cc1c(/N=C\[C@H]2CCC[N@H+]3CCCC[C@@H]23)c(=O)n(-c2ccccc2)n1C ZINC000017610816 494415616 /nfs/dbraw/zinc/41/56/16/494415616.db2.gz SEXYFKGWMWZYHK-JFRVVRINSA-N 1 1 352.482 3.451 40 30 FGEBMO Cc1ccsc1C[N@H+]1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 ZINC000253599260 497344419 /nfs/dbraw/zinc/34/44/19/497344419.db2.gz NCNVGAYIGJFERB-BZSNNMDCSA-N 1 1 369.490 3.239 40 30 FGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccsc3)C[C@H]2c2nccs2)C1=O ZINC000306132208 498738559 /nfs/dbraw/zinc/73/85/59/498738559.db2.gz LBQBSXUCINBZNW-MAUKXSAKSA-N 1 1 359.520 3.209 40 30 FGEBMO N#Cc1cccc(N2CCC[C@@]3(C[N@@H+](CC4CC4)CC(F)(F)C3)C2=O)c1 ZINC000306134262 132301484 /nfs/dbraw/zinc/30/14/84/132301484.db2.gz NHFHQECRXGONSA-LJQANCHMSA-N 1 1 359.420 3.422 40 30 FGEBMO N#Cc1cccc(N2CCC[C@@]3(C[N@H+](CC4CC4)CC(F)(F)C3)C2=O)c1 ZINC000306134262 132301485 /nfs/dbraw/zinc/30/14/85/132301485.db2.gz NHFHQECRXGONSA-LJQANCHMSA-N 1 1 359.420 3.422 40 30 FGEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)Cn3ccc4ccccc43)sc2C1 ZINC000408583834 499592518 /nfs/dbraw/zinc/59/25/18/499592518.db2.gz XFJPMPAQXYNLMO-UHFFFAOYSA-N 1 1 350.447 3.201 40 30 FGEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)Cn3ccc4ccccc43)sc2C1 ZINC000408583834 499592520 /nfs/dbraw/zinc/59/25/20/499592520.db2.gz XFJPMPAQXYNLMO-UHFFFAOYSA-N 1 1 350.447 3.201 40 30 FGEBMO N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC[N@H+]2C[C@H]2CCCO2)CC1 ZINC000585100518 507568786 /nfs/dbraw/zinc/56/87/86/507568786.db2.gz LWUYDHDIFDIFNU-DENIHFKCSA-N 1 1 367.493 3.198 40 30 FGEBMO C#CC[N@@H+]1CCC[C@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529993 210157710 /nfs/dbraw/zinc/15/77/10/210157710.db2.gz NEVKGZYSYWEXPD-PGRDOPGGSA-N 1 1 368.477 3.157 40 30 FGEBMO C=CCc1cccc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1O ZINC000012122218 210139121 /nfs/dbraw/zinc/13/91/21/210139121.db2.gz CUDHYDAACPJQJM-UHFFFAOYSA-N 1 1 374.444 3.237 40 30 FGEBMO Cc1cccc(C[N@H+]2CCC[C@@]3(CCN(C(=O)c4cccc(C#N)c4)C3)C2)n1 ZINC000096216197 222081882 /nfs/dbraw/zinc/08/18/82/222081882.db2.gz MMWPXIATABLSHK-HSZRJFAPSA-N 1 1 374.488 3.390 40 30 FGEBMO Cc1ccc(C[NH+]2CCN(/N=C\c3cccc([N+](=O)[O-])c3)CC2)c(C)c1 ZINC000019791044 524456003 /nfs/dbraw/zinc/45/60/03/524456003.db2.gz UEOWIYVGOTXFDR-STZFKDTASA-N 1 1 352.438 3.363 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@@H+]3Cc3ccccn3)n2)cn1 ZINC000585293003 507585719 /nfs/dbraw/zinc/58/57/19/507585719.db2.gz BQTFHVKFMKGHHG-IBGZPJMESA-N 1 1 357.421 3.219 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@H+]3Cc3ccccn3)n2)cn1 ZINC000585293003 507585730 /nfs/dbraw/zinc/58/57/30/507585730.db2.gz BQTFHVKFMKGHHG-IBGZPJMESA-N 1 1 357.421 3.219 40 30 FGEBMO O=[N+]([O-])c1cc(/C=N/C[C@H]2CCC[N@H+]3CCCC[C@H]23)c2c(c1)COCO2 ZINC000005943654 493946869 /nfs/dbraw/zinc/94/68/69/493946869.db2.gz LCQLZWUKIDJILB-UIBRDTJHSA-N 1 1 359.426 3.145 40 30 FGEBMO Cn1ccc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)n1 ZINC000585294015 507587687 /nfs/dbraw/zinc/58/76/87/507587687.db2.gz MUSNBRDWMOWESI-UHFFFAOYSA-N 1 1 373.464 3.205 40 30 FGEBMO C=C(C)C[NH+]1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1 ZINC000028051478 210164252 /nfs/dbraw/zinc/16/42/52/210164252.db2.gz JVUXQVHPGPCODT-UHFFFAOYSA-N 1 1 362.429 3.280 40 30 FGEBMO C=CCn1ncc(C[N@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)c1C ZINC000019554421 210156079 /nfs/dbraw/zinc/15/60/79/210156079.db2.gz WBHOPMBYZZEXHQ-FXAWDEMLSA-N 1 1 364.497 3.030 40 30 FGEBMO C=CCn1ncc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)c1C ZINC000019554421 210156082 /nfs/dbraw/zinc/15/60/82/210156082.db2.gz WBHOPMBYZZEXHQ-FXAWDEMLSA-N 1 1 364.497 3.030 40 30 FGEBMO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccccc1)[N@H+](C)CC3)OCO2 ZINC000110281297 494964981 /nfs/dbraw/zinc/96/49/81/494964981.db2.gz FBWKJYJCSSZORR-KQRQPNSISA-N 1 1 354.406 3.222 40 30 FGEBMO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000110281297 494964984 /nfs/dbraw/zinc/96/49/84/494964984.db2.gz FBWKJYJCSSZORR-KQRQPNSISA-N 1 1 354.406 3.222 40 30 FGEBMO N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)n1 ZINC000096073872 222012273 /nfs/dbraw/zinc/01/22/73/222012273.db2.gz JTOFNCOKBBJCSH-CTNGQTDRSA-N 1 1 366.440 3.328 40 30 FGEBMO C#CC[N@@H+]1CCC[C@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529997 494447369 /nfs/dbraw/zinc/44/73/69/494447369.db2.gz NEVKGZYSYWEXPD-XMSQKQJNSA-N 1 1 368.477 3.157 40 30 FGEBMO COc1ccc2nc(C(=N)N[NH+]=Cc3ccc(N(C)C)cc3)sc2c1 ZINC000005879025 493945874 /nfs/dbraw/zinc/94/58/74/493945874.db2.gz IMSPYAQEIDSEDA-JAIQZWGSSA-N 1 1 353.451 3.110 40 30 FGEBMO N#Cc1cccc(N[C@H]2CO[C@@]3(C2)CCC[N@@H+](Cc2cccs2)C3)n1 ZINC000096048300 494999658 /nfs/dbraw/zinc/99/96/58/494999658.db2.gz ABTTVIFUXPHNSH-VQIMIIECSA-N 1 1 354.479 3.250 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@@H+]3Cc3ccncc3)n2)cn1 ZINC000585295095 507588070 /nfs/dbraw/zinc/58/80/70/507588070.db2.gz ZWDUOCAVEYVPPJ-LJQANCHMSA-N 1 1 357.421 3.219 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@H+]3Cc3ccncc3)n2)cn1 ZINC000585295095 507588078 /nfs/dbraw/zinc/58/80/78/507588078.db2.gz ZWDUOCAVEYVPPJ-LJQANCHMSA-N 1 1 357.421 3.219 40 30 FGEBMO C=CCN1CCOC2(CC[NH+](CCN3CCCC3)CC2)c2ccccc21 ZINC000096080309 222017424 /nfs/dbraw/zinc/01/74/24/222017424.db2.gz LMGPYXBDBSVBGT-UHFFFAOYSA-N 1 1 355.526 3.096 40 30 FGEBMO C#CC[N@@H+]1CCC[C@@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529975 494447952 /nfs/dbraw/zinc/44/79/52/494447952.db2.gz MBPCREBAYFPQCK-KNQAVFIVSA-N 1 1 368.477 3.157 40 30 FGEBMO N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC[N@H+]2C[C@@H]2CCCO2)CC1 ZINC000585100520 507568715 /nfs/dbraw/zinc/56/87/15/507568715.db2.gz LWUYDHDIFDIFNU-SIKLNZKXSA-N 1 1 367.493 3.198 40 30 FGEBMO C=CCN1CC[N@@H+](CC2CC2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257207443 526456999 /nfs/dbraw/zinc/45/69/99/526456999.db2.gz BHTWYTATXGTZBZ-JOCHJYFZSA-N 1 1 361.489 3.400 40 30 FGEBMO C#CC[N@@H+]1CCC[C@@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529995 263374544 /nfs/dbraw/zinc/37/45/44/263374544.db2.gz NEVKGZYSYWEXPD-AVRDEDQJSA-N 1 1 368.477 3.157 40 30 FGEBMO N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)n1 ZINC000096073871 222011902 /nfs/dbraw/zinc/01/19/02/222011902.db2.gz JTOFNCOKBBJCSH-PZJWPPBQSA-N 1 1 366.440 3.328 40 30 FGEBMO C=CCOc1ccccc1C[N@H+]1CCc2nc(-c3ccccn3)[nH]c(=O)c2C1 ZINC000072339894 494153771 /nfs/dbraw/zinc/15/37/71/494153771.db2.gz DFWWOUFRSHEOPQ-UHFFFAOYSA-N 1 1 374.444 3.367 40 30 FGEBMO N#Cc1ccc(C(=O)N2CCC[C@@]23CCC[N@@H+](C[C@H]2CCCO2)CC3)cc1 ZINC000585100048 507565926 /nfs/dbraw/zinc/56/59/26/507565926.db2.gz DFRQGHSIMPPCGF-IFMALSPDSA-N 1 1 367.493 3.198 40 30 FGEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2cn[nH]c2)n1 ZINC000585295088 507587932 /nfs/dbraw/zinc/58/79/32/507587932.db2.gz ZQAKCVGAAXWRMH-IBGZPJMESA-N 1 1 374.452 3.246 40 30 FGEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2cn[nH]c2)n1 ZINC000585295088 507587941 /nfs/dbraw/zinc/58/79/41/507587941.db2.gz ZQAKCVGAAXWRMH-IBGZPJMESA-N 1 1 374.452 3.246 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@@H+]3Cc3ccccn3)cn2)cn1 ZINC000585294416 507588118 /nfs/dbraw/zinc/58/81/18/507588118.db2.gz QVLORRXBVRBRTC-HXUWFJFHSA-N 1 1 371.448 3.031 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@H+]3Cc3ccccn3)cn2)cn1 ZINC000585294416 507588123 /nfs/dbraw/zinc/58/81/23/507588123.db2.gz QVLORRXBVRBRTC-HXUWFJFHSA-N 1 1 371.448 3.031 40 30 FGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccsc3)C[C@H]2c2nccs2)C1=O ZINC000306132210 498738470 /nfs/dbraw/zinc/73/84/70/498738470.db2.gz LBQBSXUCINBZNW-YJBOKZPZSA-N 1 1 359.520 3.209 40 30 FGEBMO CCC(CC)C[N@H+]1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1 ZINC000306127261 528753825 /nfs/dbraw/zinc/75/38/25/528753825.db2.gz FTLMQFYPWPGWTE-CTNGQTDRSA-N 1 1 372.513 3.051 40 30 FGEBMO C#CC[N@@H+]1CCC[C@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529973 494447324 /nfs/dbraw/zinc/44/73/24/494447324.db2.gz MBPCREBAYFPQCK-DENIHFKCSA-N 1 1 368.477 3.157 40 30 FGEBMO O=C(NCC#CC[N@@H+]1CCc2ccccc2C1)c1nc2ccccc2s1 ZINC000075165031 494701082 /nfs/dbraw/zinc/70/10/82/494701082.db2.gz BWEJMDMOFGFCMJ-UHFFFAOYSA-N 1 1 361.470 3.088 40 30 FGEBMO O=C(NCC#CC[N@H+]1CCc2ccccc2C1)c1nc2ccccc2s1 ZINC000075165031 494701094 /nfs/dbraw/zinc/70/10/94/494701094.db2.gz BWEJMDMOFGFCMJ-UHFFFAOYSA-N 1 1 361.470 3.088 40 30 FGEBMO Cc1cc(C)cc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000256048869 497382627 /nfs/dbraw/zinc/38/26/27/497382627.db2.gz WSZRIISUHOIJJE-UHFFFAOYSA-N 1 1 372.476 3.078 40 30 FGEBMO Cc1ccc(/C(=N\c2ccccc2)NC(=S)N2CC[NH+](C)CC2)cc1 ZINC000036293414 494089310 /nfs/dbraw/zinc/08/93/10/494089310.db2.gz REMGKAYFVBMNRJ-UHFFFAOYSA-N 1 1 352.507 3.195 40 30 FGEBMO C#CCOc1cccc(C[N@@H+]2C[C@H]3CCC[C@@H](C2)C3(O)c2cccnc2)c1 ZINC000012135021 494207252 /nfs/dbraw/zinc/20/72/52/494207252.db2.gz MSUPATHWOSMUIZ-TYABSZSSSA-N 1 1 362.473 3.213 40 30 FGEBMO O=[N+]([O-])c1cc(/C=N/C[C@@H]2CCC[N@H+]3CCCC[C@@H]23)c2c(c1)COCO2 ZINC000017610792 494415395 /nfs/dbraw/zinc/41/53/95/494415395.db2.gz LCQLZWUKIDJILB-LKERYGQTSA-N 1 1 359.426 3.145 40 30 FGEBMO C=CCn1ncc(CN(Cc2ccccn2)C[C@H]2CCC[N@@H+]2CC)c1C ZINC000023247775 494559125 /nfs/dbraw/zinc/55/91/25/494559125.db2.gz DKQMDODJIGUEHX-OAQYLSRUSA-N 1 1 353.514 3.259 40 30 FGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc(F)cc3)C[C@H]2c2nccs2)C1=O ZINC000306135318 498740004 /nfs/dbraw/zinc/74/00/04/498740004.db2.gz ONMYQPDHZVGKMW-PXNSSMCTSA-N 1 1 371.481 3.286 40 30 FGEBMO C=C1[NH+]=C(SCC#N)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408994348 499595406 /nfs/dbraw/zinc/59/54/06/499595406.db2.gz YRAPZSGEFTZBBX-MRXNPFEDSA-N 1 1 359.451 3.179 40 30 FGEBMO C=C(C)C[NH+]1CCN(C(=O)c2cccc(-n3nc(C)c(Cl)c3C)c2)CC1 ZINC000057811670 518604920 /nfs/dbraw/zinc/60/49/20/518604920.db2.gz PGCOYCQPGLWMFQ-UHFFFAOYSA-N 1 1 372.900 3.476 40 30 FGEBMO Cc1ccc(C[N@H+]2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)s1 ZINC000107786412 206023365 /nfs/dbraw/zinc/02/33/65/206023365.db2.gz FIQACGQTWPIYBQ-VQIMIIECSA-N 1 1 354.479 3.169 40 30 FGEBMO O=[N+]([O-])c1cc(/C=N/C[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(c1)COCO2 ZINC000005943652 493946914 /nfs/dbraw/zinc/94/69/14/493946914.db2.gz LCQLZWUKIDJILB-DIFHSRHFSA-N 1 1 359.426 3.145 40 30 FGEBMO N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCC[N@@H+](Cc2cccs2)C3)n1 ZINC000096048303 494999772 /nfs/dbraw/zinc/99/97/72/494999772.db2.gz ABTTVIFUXPHNSH-LPHOPBHVSA-N 1 1 354.479 3.250 40 30 FGEBMO N#Cc1cccc(N[C@H]2CO[C@@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)n1 ZINC000096073870 495001152 /nfs/dbraw/zinc/00/11/52/495001152.db2.gz JTOFNCOKBBJCSH-TZIWHRDSSA-N 1 1 366.440 3.328 40 30 FGEBMO Oc1ccc(Br)cc1/C=N\N1CC[NH+](Cc2ccccc2)CC1 ZINC000015938939 494372987 /nfs/dbraw/zinc/37/29/87/494372987.db2.gz AOWZKTAGLHAXBR-MOSHPQCFSA-N 1 1 374.282 3.306 40 30 FGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccsc3)C[C@@H]2c2nccs2)C1=O ZINC000306132209 498738134 /nfs/dbraw/zinc/73/81/34/498738134.db2.gz LBQBSXUCINBZNW-QAPCUYQASA-N 1 1 359.520 3.209 40 30 FGEBMO C=CCc1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1OC ZINC000408705939 499594130 /nfs/dbraw/zinc/59/41/30/499594130.db2.gz QRERGGMVNROTQQ-UHFFFAOYSA-N 1 1 350.462 3.382 40 30 FGEBMO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Br)cc1 ZINC000008300179 291064913 /nfs/dbraw/zinc/06/49/13/291064913.db2.gz XLLIDDMPQSGISR-HEHGZKQESA-N 1 1 363.255 3.341 40 30 biogenic,in-vitro FGEBMO C=CCNC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 ZINC000019016067 494434617 /nfs/dbraw/zinc/43/46/17/494434617.db2.gz ABHJDKZCUYFIAA-WOJBJXKFSA-N 1 1 366.436 3.059 40 30 FGEBMO C#CCOc1cccc(C[N@@H+]2C[C@@H]3CC[C@@](O)(c4ccc(C)cn4)[C@@H]3C2)c1 ZINC000019216015 494438366 /nfs/dbraw/zinc/43/83/66/494438366.db2.gz GFTZSGNZOVBNSD-WPYKKVEZSA-N 1 1 362.473 3.132 40 30 FGEBMO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294998 507587979 /nfs/dbraw/zinc/58/79/79/507587979.db2.gz XSYCCLSETIJZRD-LJQANCHMSA-N 1 1 360.421 3.147 40 30 FGEBMO Cc1ccc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294998 507587983 /nfs/dbraw/zinc/58/79/83/507587983.db2.gz XSYCCLSETIJZRD-LJQANCHMSA-N 1 1 360.421 3.147 40 30 FGEBMO CCCCCCCCOC(=O)[C@@H]([NH3+])Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000104807826 520039600 /nfs/dbraw/zinc/03/96/00/520039600.db2.gz RGJWKBJRRXFXCX-HNNXBMFYSA-N 1 1 352.431 3.377 40 30 FGEBMO COc1c2c(cc3c1[C@H](C/C(=N\O)c1ccccc1)[N@H+](C)CC3)OCO2 ZINC000020112935 206330011 /nfs/dbraw/zinc/33/00/11/206330011.db2.gz FBWKJYJCSSZORR-WASCAKKMSA-N 1 1 354.406 3.222 40 30 FGEBMO COc1c2c(cc3c1[C@H](C/C(=N\O)c1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000020112935 206330014 /nfs/dbraw/zinc/33/00/14/206330014.db2.gz FBWKJYJCSSZORR-WASCAKKMSA-N 1 1 354.406 3.222 40 30 FGEBMO C#CCOc1cccc(CN2C[C@H](C[NH+]3CCOCC3)c3ccccc32)c1 ZINC000036740673 518331966 /nfs/dbraw/zinc/33/19/66/518331966.db2.gz YATWHSZWXGUHDO-FQEVSTJZSA-N 1 1 362.473 3.135 40 30 FGEBMO C=CCn1ncc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)c1C ZINC000012344940 494226400 /nfs/dbraw/zinc/22/64/00/494226400.db2.gz RLRKAIZPOGNLLY-RLAPIPATSA-N 1 1 367.493 3.401 40 30 FGEBMO N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCC[N@@H+](Cc2cccs2)C3)n1 ZINC000096048301 495000295 /nfs/dbraw/zinc/00/02/95/495000295.db2.gz ABTTVIFUXPHNSH-QFBILLFUSA-N 1 1 354.479 3.250 40 30 FGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3nccs3)C[C@H]2c2ccccc2)C1=O ZINC000096201894 495006601 /nfs/dbraw/zinc/00/66/01/495006601.db2.gz RNOXPAMGQYYQDG-FXAWDEMLSA-N 1 1 353.491 3.147 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@@H+]3Cc3ccccn3)cn2)cn1 ZINC000585294414 507588183 /nfs/dbraw/zinc/58/81/83/507588183.db2.gz QVLORRXBVRBRTC-FQEVSTJZSA-N 1 1 371.448 3.031 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@H+]3Cc3ccccn3)cn2)cn1 ZINC000585294414 507588190 /nfs/dbraw/zinc/58/81/90/507588190.db2.gz QVLORRXBVRBRTC-FQEVSTJZSA-N 1 1 371.448 3.031 40 30 FGEBMO COc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccccc1)[N@H+](C)CC3)OCO2 ZINC000043737521 206061496 /nfs/dbraw/zinc/06/14/96/206061496.db2.gz FBWKJYJCSSZORR-GXPOEHQZSA-N 1 1 354.406 3.222 40 30 FGEBMO COc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000043737521 206061500 /nfs/dbraw/zinc/06/15/00/206061500.db2.gz FBWKJYJCSSZORR-GXPOEHQZSA-N 1 1 354.406 3.222 40 30 FGEBMO C#CC[N@@H+]1CCC[C@@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)OCC)C1 ZINC000019529999 494447609 /nfs/dbraw/zinc/44/76/09/494447609.db2.gz NEVKGZYSYWEXPD-GCJKJVERSA-N 1 1 368.477 3.157 40 30 FGEBMO CCC(CC)C[N@H+]1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1 ZINC000306127262 498738454 /nfs/dbraw/zinc/73/84/54/498738454.db2.gz FTLMQFYPWPGWTE-FPOVZHCZSA-N 1 1 372.513 3.051 40 30 FGEBMO CCC(CC)C[N@H+]1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1 ZINC000306127264 498739226 /nfs/dbraw/zinc/73/92/26/498739226.db2.gz FTLMQFYPWPGWTE-TZIWHRDSSA-N 1 1 372.513 3.051 40 30 FGEBMO C#CC[N@@H+]1CCC[C@@](C[C@@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529971 263374443 /nfs/dbraw/zinc/37/44/43/263374443.db2.gz MBPCREBAYFPQCK-UGKGYDQZSA-N 1 1 368.477 3.157 40 30 FGEBMO C#CCOc1cccc(C[N@@H+]2C[C@@H]3CC[C@@](O)(c4ncccc4C)[C@@H]3C2)c1 ZINC000072392535 494162146 /nfs/dbraw/zinc/16/21/46/494162146.db2.gz CGMYEYSEWLTYBG-WPYKKVEZSA-N 1 1 362.473 3.132 40 30 FGEBMO CC(=O)/C=C1\NC(=O)c2ccccc2N1C1=CC[N@H+](Cc2ccccc2)CC1 ZINC000012117989 494206195 /nfs/dbraw/zinc/20/61/95/494206195.db2.gz XTGIQONULLLRPL-PXLXIMEGSA-N 1 1 373.456 3.457 40 30 FGEBMO CC(=O)/C=C1\NC(=O)c2ccccc2N1C1=CC[N@@H+](Cc2ccccc2)CC1 ZINC000012117989 494206199 /nfs/dbraw/zinc/20/61/99/494206199.db2.gz XTGIQONULLLRPL-PXLXIMEGSA-N 1 1 373.456 3.457 40 30 FGEBMO C=CCn1ncc(CN2C[C@@H]3CCC[N@H+]3C[C@H]2Cc2ccccc2)c1C ZINC000043568690 494305524 /nfs/dbraw/zinc/30/55/24/494305524.db2.gz CGSLJVVEKZNGKH-FCHUYYIVSA-N 1 1 350.510 3.269 40 30 FGEBMO Cc1ccc(C[N@H+]2CC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)s1 ZINC000107786418 209280371 /nfs/dbraw/zinc/28/03/71/209280371.db2.gz FIQACGQTWPIYBQ-APWZRJJASA-N 1 1 354.479 3.169 40 30 FGEBMO N#Cc1cccc(N2CCOC[C@@]3(CCC[N@@H+](Cc4ccncc4)C3)C2)c1 ZINC000096229003 209140920 /nfs/dbraw/zinc/14/09/20/209140920.db2.gz LVJVVYZXCOCDNK-JOCHJYFZSA-N 1 1 362.477 3.072 40 30 FGEBMO C=CCn1ncc(CN2C[C@@H]3CCC[N@H+]3C[C@@H]2Cc2ccccc2)c1C ZINC000043568716 494305743 /nfs/dbraw/zinc/30/57/43/494305743.db2.gz CGSLJVVEKZNGKH-VXKWHMMOSA-N 1 1 350.510 3.269 40 30 FGEBMO N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)n1 ZINC000096073873 209108378 /nfs/dbraw/zinc/10/83/78/209108378.db2.gz JTOFNCOKBBJCSH-FPOVZHCZSA-N 1 1 366.440 3.328 40 30 FGEBMO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccncc3)n2)s1 ZINC000585293043 507585488 /nfs/dbraw/zinc/58/54/88/507585488.db2.gz CPTQPGGQJMLDCH-QGZVFWFLSA-N 1 1 362.462 3.307 40 30 FGEBMO Cc1ccc(NC(=S)N/[NH+]=C/c2ccc(N(C)CCO)cc2)c(C)c1 ZINC000007008123 493994247 /nfs/dbraw/zinc/99/42/47/493994247.db2.gz FHXDXTCHWBHRJJ-DEDYPNTBSA-N 1 1 356.495 3.052 40 30 FGEBMO O=[N+]([O-])c1cc(/C=N/C[C@H]2CCC[N@H+]3CCCC[C@@H]23)c2c(c1)COCO2 ZINC000017610795 494415683 /nfs/dbraw/zinc/41/56/83/494415683.db2.gz LCQLZWUKIDJILB-GZSHILNYSA-N 1 1 359.426 3.145 40 30 FGEBMO C=CCOc1c(Br)cc(C[NH2+]CCN(CC)CC)cc1OC ZINC000022076668 494513425 /nfs/dbraw/zinc/51/34/25/494513425.db2.gz ZIYAMJJDXBZFQX-UHFFFAOYSA-N 1 1 371.319 3.454 40 30 FGEBMO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)c(C)c1 ZINC000256048033 497382936 /nfs/dbraw/zinc/38/29/36/497382936.db2.gz QGCDLRKTIFYVSC-UHFFFAOYSA-N 1 1 372.476 3.078 40 30 FGEBMO N#Cc1ccc(C(=O)N2CCC[C@@]23CCC[N@@H+](C[C@@H]2CCCO2)CC3)cc1 ZINC000585100050 507566443 /nfs/dbraw/zinc/56/64/43/507566443.db2.gz DFRQGHSIMPPCGF-RBBKRZOGSA-N 1 1 367.493 3.198 40 30 FGEBMO N#Cc1cccc(N2CCOC[C@]3(CCC[N@@H+](Cc4ccncc4)C3)C2)c1 ZINC000096229002 209140395 /nfs/dbraw/zinc/14/03/95/209140395.db2.gz LVJVVYZXCOCDNK-QFIPXVFZSA-N 1 1 362.477 3.072 40 30 FGEBMO C=CCOc1ccc(C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000030523720 263391043 /nfs/dbraw/zinc/39/10/43/263391043.db2.gz SSRWMZWCFYHQGV-UHFFFAOYSA-N 1 1 366.461 3.014 40 30 FGEBMO O=C1SC(N2CC[NH+](Cc3ccccc3)CC2)=N/C1=C/c1ccccc1 ZINC000022134201 494515698 /nfs/dbraw/zinc/51/56/98/494515698.db2.gz DCHSWVRTAGEZBK-XDJHFCHBSA-N 1 1 363.486 3.475 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@@H+]3Cc3ccccn3)n2)cn1 ZINC000585293005 507586563 /nfs/dbraw/zinc/58/65/63/507586563.db2.gz BQTFHVKFMKGHHG-LJQANCHMSA-N 1 1 357.421 3.219 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@H+]3Cc3ccccn3)n2)cn1 ZINC000585293005 507586567 /nfs/dbraw/zinc/58/65/67/507586567.db2.gz BQTFHVKFMKGHHG-LJQANCHMSA-N 1 1 357.421 3.219 40 30 FGEBMO Cc1cccc(C[N@H+]2CCC[C@]3(CCN(C(=O)c4cccc(C#N)c4)C3)C2)n1 ZINC000096216194 209135857 /nfs/dbraw/zinc/13/58/57/209135857.db2.gz MMWPXIATABLSHK-QHCPKHFHSA-N 1 1 374.488 3.390 40 30 FGEBMO Cc1ccc(C[N@H+]2CC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)s1 ZINC000096072928 209106213 /nfs/dbraw/zinc/10/62/13/209106213.db2.gz FIQACGQTWPIYBQ-LPHOPBHVSA-N 1 1 354.479 3.169 40 30 FGEBMO Cc1cccc(C)c1NC(=S)N/[NH+]=C/c1ccc(N(C)CCO)cc1 ZINC000006288307 524299863 /nfs/dbraw/zinc/29/98/63/524299863.db2.gz HYHCNQUJCRYJSS-DEDYPNTBSA-N 1 1 356.495 3.052 40 30 FGEBMO Cc1cc(N2CCOCC2)ccc1/C=[NH+]\NC(=S)Nc1ccccc1 ZINC000409095871 570722999 /nfs/dbraw/zinc/72/29/99/570722999.db2.gz DTHKBFGNNKCKAK-ZHZULCJRSA-N 1 1 354.479 3.152 40 30 FGEBMO COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccccc1)[N@H+](C)CC3)OCO2 ZINC000012660681 220016573 /nfs/dbraw/zinc/01/65/73/220016573.db2.gz FBWKJYJCSSZORR-NOEYKIMYSA-N 1 1 354.406 3.222 40 30 FGEBMO COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000012660681 220016575 /nfs/dbraw/zinc/01/65/75/220016575.db2.gz FBWKJYJCSSZORR-NOEYKIMYSA-N 1 1 354.406 3.222 40 30 FGEBMO Cc1c(/N=C\[C@@H]2CCC[N@H+]3CCCC[C@@H]23)c(=O)n(-c2ccccc2)n1C ZINC000017610812 494415060 /nfs/dbraw/zinc/41/50/60/494415060.db2.gz SEXYFKGWMWZYHK-QVQGDJTNSA-N 1 1 352.482 3.451 40 30 FGEBMO C=CCN1CC[N@@H+](CC2CC2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257207444 210221738 /nfs/dbraw/zinc/22/17/38/210221738.db2.gz BHTWYTATXGTZBZ-QFIPXVFZSA-N 1 1 361.489 3.400 40 30 FGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(F)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306135320 498739818 /nfs/dbraw/zinc/73/98/18/498739818.db2.gz ONMYQPDHZVGKMW-YLJYHZDGSA-N 1 1 371.481 3.286 40 30 FGEBMO COc1cc(C=NNc2cc(C)[nH+]c3ccccc23)cc(OC)c1OC ZINC000005006938 493908128 /nfs/dbraw/zinc/90/81/28/493908128.db2.gz MMDRJXPEOAWMAA-CIAFOILYSA-N 1 1 351.406 3.437 40 30 FGEBMO C#CC[N@@H+]1CCC[C@](C[C@@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529969 263374332 /nfs/dbraw/zinc/37/43/32/263374332.db2.gz MBPCREBAYFPQCK-SIKLNZKXSA-N 1 1 368.477 3.157 40 30 FGEBMO CCCCN(CCC#N)CCOCCOCC[N@@H+](CCC#N)CCCC ZINC000033366246 494060025 /nfs/dbraw/zinc/06/00/25/494060025.db2.gz ZGZYQXUMIGMQEF-UHFFFAOYSA-N 1 1 366.550 3.051 40 30 FGEBMO CCCCN(CCC#N)CCOCCOCC[N@H+](CCC#N)CCCC ZINC000033366246 494060029 /nfs/dbraw/zinc/06/00/29/494060029.db2.gz ZGZYQXUMIGMQEF-UHFFFAOYSA-N 1 1 366.550 3.051 40 30 FGEBMO O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=[NH+]/NCc2ccc(Cl)cc2)c1 ZINC000010118967 494143424 /nfs/dbraw/zinc/14/34/24/494143424.db2.gz NEWWPSIHTNEZGN-FYJGNVAPSA-N 1 1 374.828 3.209 40 30 FGEBMO C=CCOc1ccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1 ZINC000047276434 494670215 /nfs/dbraw/zinc/67/02/15/494670215.db2.gz YMEXVORAQBZRRU-UHFFFAOYSA-N 1 1 366.461 3.014 40 30 FGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3cccs3)C[C@@H]2c2nccs2)C1=O ZINC000306126804 498738053 /nfs/dbraw/zinc/73/80/53/498738053.db2.gz FFPVXQTWAWSAQA-QAPCUYQASA-N 1 1 359.520 3.209 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@@H+]3Cc3ccncc3)cn2)cn1 ZINC000585293684 507586826 /nfs/dbraw/zinc/58/68/26/507586826.db2.gz JTFQINADNDPZBJ-HXUWFJFHSA-N 1 1 371.448 3.031 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@H+]3Cc3ccncc3)cn2)cn1 ZINC000585293684 507586834 /nfs/dbraw/zinc/58/68/34/507586834.db2.gz JTFQINADNDPZBJ-HXUWFJFHSA-N 1 1 371.448 3.031 40 30 FGEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2cn[nH]c2)n1 ZINC000585295089 507587715 /nfs/dbraw/zinc/58/77/15/507587715.db2.gz ZQAKCVGAAXWRMH-LJQANCHMSA-N 1 1 374.452 3.246 40 30 FGEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2cn[nH]c2)n1 ZINC000585295089 507587721 /nfs/dbraw/zinc/58/77/21/507587721.db2.gz ZQAKCVGAAXWRMH-LJQANCHMSA-N 1 1 374.452 3.246 40 30 FGEBMO C#CCOc1cccc(CN2C[C@@H](C[NH+]3CCOCC3)c3ccccc32)c1 ZINC000036740674 518331572 /nfs/dbraw/zinc/33/15/72/518331572.db2.gz YATWHSZWXGUHDO-HXUWFJFHSA-N 1 1 362.473 3.135 40 30 FGEBMO C=CC[N@H+]1C[C@H]2CN(C(=O)CC(F)(F)F)CC[C@@]2(c2ccccc2)C1 ZINC000248144549 518872669 /nfs/dbraw/zinc/87/26/69/518872669.db2.gz DFLHKAJYIUUBFE-WMZOPIPTSA-N 1 1 352.400 3.227 40 30 FGEBMO O=[N+]([O-])c1cc(/C=[NH+]/NCc2ccccc2Cl)ccc1N1CCOCC1 ZINC000008811716 494106180 /nfs/dbraw/zinc/10/61/80/494106180.db2.gz SSIQYBOXPDAIEG-UDWIEESQSA-N 1 1 374.828 3.209 40 30 FGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc(F)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306135319 498740118 /nfs/dbraw/zinc/74/01/18/498740118.db2.gz ONMYQPDHZVGKMW-XLIONFOSSA-N 1 1 371.481 3.286 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@@H+]3Cc3ccncc3)n2)cn1 ZINC000585295094 507588283 /nfs/dbraw/zinc/58/82/83/507588283.db2.gz ZWDUOCAVEYVPPJ-IBGZPJMESA-N 1 1 357.421 3.219 40 30 FGEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@H+]3Cc3ccncc3)n2)cn1 ZINC000585295094 507588292 /nfs/dbraw/zinc/58/82/92/507588292.db2.gz ZWDUOCAVEYVPPJ-IBGZPJMESA-N 1 1 357.421 3.219 40 30 FGEBMO CCC(CC)C[N@H+]1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1 ZINC000306127263 210050545 /nfs/dbraw/zinc/05/05/45/210050545.db2.gz FTLMQFYPWPGWTE-PZJWPPBQSA-N 1 1 372.513 3.051 40 30 FGEBMO CCc1ccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000256046340 497382786 /nfs/dbraw/zinc/38/27/86/497382786.db2.gz FJGWKJZWKAQGGQ-UHFFFAOYSA-N 1 1 372.476 3.024 40 30 FGEBMO N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC[N@H+]2C[C@H]2CCCO2)CC1 ZINC000585100519 507568801 /nfs/dbraw/zinc/56/88/01/507568801.db2.gz LWUYDHDIFDIFNU-KNQAVFIVSA-N 1 1 367.493 3.198 40 30 FGEBMO Cn1cnc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)c1 ZINC000585294655 507588345 /nfs/dbraw/zinc/58/83/45/507588345.db2.gz TUTSIROYIQIXJO-UHFFFAOYSA-N 1 1 373.464 3.205 40 30 FGEBMO Cc1c(/N=C\[C@@H]2CCC[N@H+]3CCCC[C@H]23)c(=O)n(-c2ccccc2)n1C ZINC000005921257 493945199 /nfs/dbraw/zinc/94/51/99/493945199.db2.gz SEXYFKGWMWZYHK-AFTMCHBNSA-N 1 1 352.482 3.451 40 30 FGEBMO COc1ccc(/C=N\N2CC[NH+](Cc3ccc(C)cc3C)CC2)c(OC)c1 ZINC000028351301 523458025 /nfs/dbraw/zinc/45/80/25/523458025.db2.gz FWYZDSDQDGMKDH-HAHDFKILSA-N 1 1 367.493 3.472 40 30 FGEBMO O=[N+]([O-])c1cc(/C=[NH+]/NCc2ccc(Cl)cc2)ccc1N1CCOCC1 ZINC000010118968 494143612 /nfs/dbraw/zinc/14/36/12/494143612.db2.gz MGLDRCSSXVOWDW-FYJGNVAPSA-N 1 1 374.828 3.209 40 30 FGEBMO N#CCc1ccc(NC(=S)NCCC[N@H+]2CCc3ccccc3C2)cc1 ZINC000225742833 497073795 /nfs/dbraw/zinc/07/37/95/497073795.db2.gz RAZKUDSMWUVEJN-UHFFFAOYSA-N 1 1 364.518 3.487 40 30 FGEBMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1 ZINC000008300041 494081873 /nfs/dbraw/zinc/08/18/73/494081873.db2.gz BBEXUNRGQJNLIM-HEHGZKQESA-N 1 1 364.287 3.467 40 30 biogenic,in-vitro FGEBMO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1C ZINC000256047136 497382491 /nfs/dbraw/zinc/38/24/91/497382491.db2.gz KQSSZWIWEYVRLL-UHFFFAOYSA-N 1 1 372.476 3.078 40 30 FGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccsc3)C[C@@H]2c2nccs2)C1=O ZINC000306132207 498738202 /nfs/dbraw/zinc/73/82/02/498738202.db2.gz LBQBSXUCINBZNW-CRAIPNDOSA-N 1 1 359.520 3.209 40 30 FGEBMO CCCCCCCCOC(=O)[C@H]([NH3+])Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000104807824 520040035 /nfs/dbraw/zinc/04/00/35/520040035.db2.gz RGJWKBJRRXFXCX-OAHLLOKOSA-N 1 1 352.431 3.377 40 30 FGEBMO C=CCn1ncc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c1C ZINC000012187408 494211058 /nfs/dbraw/zinc/21/10/58/494211058.db2.gz AVJAGZDFVRVQON-IBGZPJMESA-N 1 1 369.465 3.287 40 30 FGEBMO C=CCn1ncc(C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c1C ZINC000012187408 494211063 /nfs/dbraw/zinc/21/10/63/494211063.db2.gz AVJAGZDFVRVQON-IBGZPJMESA-N 1 1 369.465 3.287 40 30 FGEBMO CCc1ccccc1-n1nc(C#N)c(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000256046546 497382606 /nfs/dbraw/zinc/38/26/06/497382606.db2.gz GNVGXJUEJHIGDQ-UHFFFAOYSA-N 1 1 372.476 3.024 40 30 FGEBMO CCOC(=O)c1ccc(NC(CCN2CCOCC2)=[NH+]C(C)(C)C)cc1 ZINC000017123071 220207795 /nfs/dbraw/zinc/20/77/95/220207795.db2.gz QXIFLQCJLCNKLL-UHFFFAOYSA-N 1 1 361.486 3.004 40 30 FGEBMO CCOC(=O)c1ccc(NC(CC[NH+]2CCOCC2)=NC(C)(C)C)cc1 ZINC000017123071 220207797 /nfs/dbraw/zinc/20/77/97/220207797.db2.gz QXIFLQCJLCNKLL-UHFFFAOYSA-N 1 1 361.486 3.004 40 30 FGEBMO N#Cc1ccc(C(=O)N2CCC[C@]23CCC[N@@H+](C[C@@H]2CCCO2)CC3)cc1 ZINC000585100051 507566794 /nfs/dbraw/zinc/56/67/94/507566794.db2.gz DFRQGHSIMPPCGF-UNMCSNQZSA-N 1 1 367.493 3.198 40 30 FGEBMO C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cn2cc[nH+]c2C)cc1 ZINC000038855798 518941363 /nfs/dbraw/zinc/94/13/63/518941363.db2.gz AQFVDNGCWUSURZ-UHFFFAOYSA-N 1 1 374.444 3.408 40 30 FGEBMO C=CCN1C[C@@H]2C[N@@H+](Cc3ccc(C)s3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055975 222004337 /nfs/dbraw/zinc/00/43/37/222004337.db2.gz ZKTPNHVBRNLZNP-PXNSSMCTSA-N 1 1 362.539 3.320 40 30 FGEBMO C=CC[N@@H+]1C[C@@H]2CN(Cc3ccc(C)s3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055975 222004340 /nfs/dbraw/zinc/00/43/40/222004340.db2.gz ZKTPNHVBRNLZNP-PXNSSMCTSA-N 1 1 362.539 3.320 40 30 FGEBMO C=CC[N@H+]1C[C@@H]2CN(Cc3ccc(C)s3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055975 222004342 /nfs/dbraw/zinc/00/43/42/222004342.db2.gz ZKTPNHVBRNLZNP-PXNSSMCTSA-N 1 1 362.539 3.320 40 30 FGEBMO C=CC[N@H+]1C[C@@H]2CN(Cc3ccc(F)cc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055976 222005125 /nfs/dbraw/zinc/00/51/25/222005125.db2.gz XRQVNFIELMUOLE-RXVVDRJESA-N 1 1 360.473 3.089 40 30 FGEBMO Cc1c(/N=C\[C@H]2CCC[N@H+]3CCCC[C@H]23)c(=O)n(-c2ccccc2)n1C ZINC000005921259 493945631 /nfs/dbraw/zinc/94/56/31/493945631.db2.gz SEXYFKGWMWZYHK-LDDJXLJQSA-N 1 1 352.482 3.451 40 30 FGEBMO C#CCOc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000033746183 494062921 /nfs/dbraw/zinc/06/29/21/494062921.db2.gz WSRSYAZCRZWMFY-UHFFFAOYSA-N 1 1 350.487 3.192 40 30 FGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3cccs3)C[C@H]2c2nccs2)C1=O ZINC000306126803 498737692 /nfs/dbraw/zinc/73/76/92/498737692.db2.gz FFPVXQTWAWSAQA-MAUKXSAKSA-N 1 1 359.520 3.209 40 30 FGEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)CC(F)(F)F)CC[C@@]2(c2ccccc2)C1 ZINC000248144547 518872454 /nfs/dbraw/zinc/87/24/54/518872454.db2.gz DFLHKAJYIUUBFE-AEFFLSMTSA-N 1 1 352.400 3.227 40 30 FGEBMO N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC[N@H+]2C[C@@H]2CCCO2)CC1 ZINC000585100521 507569147 /nfs/dbraw/zinc/56/91/47/507569147.db2.gz LWUYDHDIFDIFNU-UGKGYDQZSA-N 1 1 367.493 3.198 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@@H+]3Cc3ccncc3)cn2)cn1 ZINC000585293683 507586898 /nfs/dbraw/zinc/58/68/98/507586898.db2.gz JTFQINADNDPZBJ-FQEVSTJZSA-N 1 1 371.448 3.031 40 30 FGEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@H+]3Cc3ccncc3)cn2)cn1 ZINC000585293683 507586904 /nfs/dbraw/zinc/58/69/04/507586904.db2.gz JTFQINADNDPZBJ-FQEVSTJZSA-N 1 1 371.448 3.031 40 30 FGEBMO