smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccccc2)C(=O)/C1=C/N1CC[NH+](C)CC1 ZINC000005504993 390966274 /nfs/dbraw/zinc/96/62/74/390966274.db2.gz KUSGVCTXJLNDIY-NTCAYCPXSA-N 1 0 284.363 1.540 50 10 CDCARO CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005097791 170065809 /nfs/dbraw/zinc/06/58/09/170065809.db2.gz ZZDAMRNIRQISEN-AWEZNQCLSA-N 1 0 263.385 1.882 50 10 CDCARO COc1ccc(N2CC[NH+](CCn3cncn3)CC2)cc1 ZINC000253393891 373683119 /nfs/dbraw/zinc/68/31/19/373683119.db2.gz PHZCNMAIDMMOLI-UHFFFAOYSA-N 1 0 287.367 1.109 50 10 CDCARO O=C1N=C(N2CC[NH2+]CC2)S/C1=C\c1ccc(O)cc1 ZINC000008804416 296355008 /nfs/dbraw/zinc/35/50/08/296355008.db2.gz JSPYWEHJFSGTMB-XFXZXTDPSA-N 1 0 289.360 1.268 50 10 CDCARO CN(C)c1ccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000000757461 355921395 /nfs/dbraw/zinc/92/13/95/355921395.db2.gz UDAPQOIBUZOPLD-CYBMUJFWSA-N 1 0 261.369 1.450 50 10 CDCARO CN1C=CC(C(=O)N=NC(=O)c2cc[n+](C)cc2)=CC1 ZINC000334157440 206119632 /nfs/dbraw/zinc/11/96/32/206119632.db2.gz LSECJJSAWYQGNY-UHFFFAOYSA-O 1 0 271.300 1.846 50 10 CDCARO COc1cccc(C[N@H+](C)C[C@@H](C)N2CCOCC2)c1O ZINC000065405139 357537724 /nfs/dbraw/zinc/53/77/24/357537724.db2.gz CVWDUUVIHOTILN-CYBMUJFWSA-N 1 0 294.395 1.553 50 10 CDCARO CNC(=O)C(C)(C)[N@H+](C)Cc1cc(F)ccc1O ZINC000067643089 357616923 /nfs/dbraw/zinc/61/69/23/357616923.db2.gz DPAAZIXQLYENMK-UHFFFAOYSA-N 1 0 254.305 1.488 50 10 CDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2ccccc2O)N1 ZINC000000530931 274943281 /nfs/dbraw/zinc/94/32/81/274943281.db2.gz IOMOCKOZFKEAHD-ZDUSSCGKSA-N 1 0 279.303 1.838 50 10 CDCARO CCn1nncc1C[NH2+]Cc1ccc(OC)c(C)c1 ZINC000841859233 617318897 /nfs/dbraw/zinc/31/88/97/617318897.db2.gz ACVQANGJEUCDMH-UHFFFAOYSA-N 1 0 260.341 1.905 50 10 CDCARO CN(C)c1ccc(C[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000019537488 356491366 /nfs/dbraw/zinc/49/13/66/356491366.db2.gz CIYZXTDXTARSKN-UHFFFAOYSA-N 1 0 297.406 1.865 50 10 CDCARO N#[N+]CC(=O)CCCCN1C(=O)c2ccccc2C1=O ZINC000004836863 170026464 /nfs/dbraw/zinc/02/64/64/170026464.db2.gz GBYUOCUMOBIARR-UHFFFAOYSA-N 1 0 271.276 1.323 50 10 CDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2ccc(O)c(O)c2)N1 ZINC000004624000 356038718 /nfs/dbraw/zinc/03/87/18/356038718.db2.gz POKKWSJDJRAGOW-ZDUSSCGKSA-N 1 0 295.302 1.735 50 10 CDCARO CN(C)c1ccc(C[NH2+]CCN2CCOCC2)cc1 ZINC000019872340 356511893 /nfs/dbraw/zinc/51/18/93/356511893.db2.gz AYIVEWIGTBDGQX-UHFFFAOYSA-N 1 0 263.385 1.174 50 10 CDCARO OCCC1([NH2+]Cc2ccc3c(c2)CCO3)CCOCC1 ZINC000089807027 366938085 /nfs/dbraw/zinc/93/80/85/366938085.db2.gz KZGOISIAMQKCPR-UHFFFAOYSA-N 1 0 277.364 1.643 50 10 CDCARO CC(C)C[N@@H+]1CCN(Cc2ccccc2O)C[C@@H]1CCO ZINC000019839045 390229213 /nfs/dbraw/zinc/22/92/13/390229213.db2.gz WVLJEROPSPSBMM-INIZCTEOSA-N 1 0 292.423 1.917 50 10 CDCARO CN(C)c1ccc([C@H](CNC(=O)C2CC2)[NH+](C)C)cc1 ZINC000005097684 170065644 /nfs/dbraw/zinc/06/56/44/170065644.db2.gz HQURJJBAKOLQOB-HNNXBMFYSA-N 1 0 275.396 1.882 50 10 CDCARO CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005097793 170065741 /nfs/dbraw/zinc/06/57/41/170065741.db2.gz ZZDAMRNIRQISEN-CQSZACIVSA-N 1 0 263.385 1.882 50 10 CDCARO Cc1cc(C)nc(NC(=[NH2+])NCc2ccc(O)c(O)c2)n1 ZINC000585138563 342216252 /nfs/dbraw/zinc/21/62/52/342216252.db2.gz BSCVXYCGJRBBAY-UHFFFAOYSA-N 1 0 287.323 1.641 50 10 CDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cccc(O)c2O)N1 ZINC000007125931 362838378 /nfs/dbraw/zinc/83/83/78/362838378.db2.gz ICQVOLGJBKKXGV-ZDUSSCGKSA-N 1 0 295.302 1.544 50 10 CDCARO CNC(=O)C1CC[NH+](Cc2cc(C)c(C)cc2O)CC1 ZINC000012942845 366046829 /nfs/dbraw/zinc/04/68/29/366046829.db2.gz VUYSNFRQDUDVOZ-UHFFFAOYSA-N 1 0 276.380 1.967 50 10 CDCARO CC[NH+](CC)CCOC(=O)c1ccc(O)c(O)c1 ZINC000002826690 367131049 /nfs/dbraw/zinc/13/10/49/367131049.db2.gz LLLCAAYKDZHGMM-UHFFFAOYSA-N 1 0 253.298 1.596 50 10 CDCARO COC[C@@H](C)[NH2+]Cc1cc(-c2cncnc2)ccc1O ZINC000012131945 754540425 /nfs/dbraw/zinc/54/04/25/754540425.db2.gz MFVVNQHJPXTKEQ-LLVKDONJSA-N 1 0 273.336 1.974 50 10 CDCARO CC(=O)N1CCN(c2ccc(O[C@H]3CC[NH2+]C3)cc2)CC1 ZINC000014632302 356392707 /nfs/dbraw/zinc/39/27/07/356392707.db2.gz WHZQTJNNLPYRKL-INIZCTEOSA-N 1 0 289.379 1.096 50 10 CDCARO C[NH+]1CCN(c2ccc(CNC(=O)c3ccco3)cc2)CC1 ZINC000000130994 536421287 /nfs/dbraw/zinc/42/12/87/536421287.db2.gz KRVWPOWEABPSHY-UHFFFAOYSA-N 1 0 299.374 1.961 50 10 CDCARO Oc1ccc(Cl)cc1C[NH2+]CCCN1CCOCC1 ZINC000004435686 356352308 /nfs/dbraw/zinc/35/23/08/356352308.db2.gz ZCVNIHADDNMRDK-UHFFFAOYSA-N 1 0 284.787 1.858 50 10 CDCARO Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1O ZINC000000056584 275060847 /nfs/dbraw/zinc/06/08/47/275060847.db2.gz ABXZOXDTHTTZJW-GFCCVEGCSA-N 1 0 287.315 1.939 50 10 endogenous,in-man CDCARO Cn1c(Sc2nccs2)nnc1C1CC[NH2+]CC1 ZINC000534632355 328331655 /nfs/dbraw/zinc/33/16/55/328331655.db2.gz QGLRVVHHCCFXHI-UHFFFAOYSA-N 1 0 281.410 1.890 50 10 CDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cccc(O)c2O)N1 ZINC000007125921 362839064 /nfs/dbraw/zinc/83/90/64/362839064.db2.gz ICQVOLGJBKKXGV-CYBMUJFWSA-N 1 0 295.302 1.544 50 10 CDCARO CC(C)([N+](=O)[O-])/[N+](O)=N/S(=O)(=O)c1ccccc1 ZINC000225406423 936505862 /nfs/dbraw/zinc/50/58/62/936505862.db2.gz OEEFGKIZPXSNNB-UHFFFAOYSA-N 1 0 274.278 1.242 50 10 CDCARO C[C@H](Cn1cccn1)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000037363569 393008576 /nfs/dbraw/zinc/00/85/76/393008576.db2.gz BKKICRPGVCXQLT-GFCCVEGCSA-N 1 0 257.337 1.996 50 10 CDCARO c1cc2n(n1)CC[C@H]([NH2+]Cc1ccc3c(c1)CCO3)C2 ZINC000390829954 344889260 /nfs/dbraw/zinc/88/92/60/344889260.db2.gz HRHKSAZFJTTWAL-AWEZNQCLSA-N 1 0 269.348 1.923 50 10 CDCARO c1cc2n(n1)CC[C@@H]([NH2+]Cc1ccc3c(c1)CCO3)C2 ZINC000390829955 351374408 /nfs/dbraw/zinc/37/44/08/351374408.db2.gz HRHKSAZFJTTWAL-CQSZACIVSA-N 1 0 269.348 1.923 50 10 CDCARO Oc1ccc(-c2cnccn2)cc1C[N@H+]1CCC[C@H](O)C1 ZINC000011788431 356278982 /nfs/dbraw/zinc/27/89/82/356278982.db2.gz OFECAPMIZSXAKR-AWEZNQCLSA-N 1 0 285.347 1.806 50 10 CDCARO CC[C@@H](NC(=O)CC[NH+](C)C)c1ccccc1O ZINC000095445920 358697122 /nfs/dbraw/zinc/69/71/22/358697122.db2.gz ZXURLEDPAOTFEZ-GFCCVEGCSA-N 1 0 250.342 1.911 50 10 CDCARO CN(C1CC[NH+](Cc2ccccc2O)CC1)S(C)(=O)=O ZINC000095457067 374953746 /nfs/dbraw/zinc/95/37/46/374953746.db2.gz GSAMMZRQDOAZMW-UHFFFAOYSA-N 1 0 298.408 1.248 50 10 CDCARO O=C1N=C(N2CC[NH2+]CC2)S/C1=C\c1ccccc1O ZINC000168964994 346437329 /nfs/dbraw/zinc/43/73/29/346437329.db2.gz HRIKONFIRGJEKS-XFXZXTDPSA-N 1 0 289.360 1.268 50 10 CDCARO CN(C)c1ccc(/C=C/CN2CC[NH+](CCO)CC2)cc1 ZINC000019634614 356493968 /nfs/dbraw/zinc/49/39/68/356493968.db2.gz BLNJDOKGLUEBKJ-ONEGZZNKSA-N 1 0 289.423 1.376 50 10 CDCARO CN(C)c1ccc(C[NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000006356919 170195157 /nfs/dbraw/zinc/19/51/57/170195157.db2.gz RDLTVRGWKIZIKV-LBPRGKRZSA-N 1 0 268.382 1.029 50 10 CDCARO C[C@@H](CN1CCOCC1)[NH2+]Cc1ccc2c(c1)CCCO2 ZINC000228147924 328450010 /nfs/dbraw/zinc/45/00/10/328450010.db2.gz FYKRKQWHLDNUHT-AWEZNQCLSA-N 1 0 290.407 1.822 50 10 CDCARO CCOc1cccc(C[N@@H+]2CCN(C)[C@H](CCO)C2)c1O ZINC000022853590 356623490 /nfs/dbraw/zinc/62/34/90/356623490.db2.gz RQCVDUCGOYMAFF-CQSZACIVSA-N 1 0 294.395 1.289 50 10 CDCARO C[C@H](CCC(=O)NCc1ccc(O)cc1O)[NH+]1CCCC1 ZINC000426538411 361000809 /nfs/dbraw/zinc/00/08/09/361000809.db2.gz MCAACZXMRDWGGK-GFCCVEGCSA-N 1 0 292.379 1.979 50 10 CDCARO CC1=NN(c2ccccc2)C(=O)/C1=C\N1CC[NH+](C)CC1 ZINC000012615443 275925937 /nfs/dbraw/zinc/92/59/37/275925937.db2.gz KUSGVCTXJLNDIY-QINSGFPZSA-N 1 0 284.363 1.540 50 10 CDCARO Cc1cccc(CN2CCN3CC[N@@H+](C)C[C@H]3C2)c1O ZINC000106250508 186104881 /nfs/dbraw/zinc/10/48/81/186104881.db2.gz VFVQCKZBBDQOEA-HNNXBMFYSA-N 1 0 275.396 1.132 50 10 CDCARO CNC(=O)C1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000012942854 366046894 /nfs/dbraw/zinc/04/68/94/366046894.db2.gz PDLSOFVXERBPKL-UHFFFAOYSA-N 1 0 288.391 1.839 50 10 CDCARO CC[C@H](NC(=O)CC[NH+](C)C)c1ccccc1O ZINC000095445919 374946242 /nfs/dbraw/zinc/94/62/42/374946242.db2.gz ZXURLEDPAOTFEZ-LBPRGKRZSA-N 1 0 250.342 1.911 50 10 CDCARO [NH3+]CCNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004859668 390827364 /nfs/dbraw/zinc/82/73/64/390827364.db2.gz UXFYNFPNBZUUIB-UHFFFAOYSA-N 1 0 266.300 1.833 50 10 CDCARO COc1cccc(C[NH2+]CCN2CCCC2)c1O ZINC000020126845 171012482 /nfs/dbraw/zinc/01/24/82/171012482.db2.gz NKQQQKCGZDABTE-UHFFFAOYSA-N 1 0 250.342 1.586 50 10 CDCARO OC[C@H]1CCCCN1CC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000952986256 698878952 /nfs/dbraw/zinc/87/89/52/698878952.db2.gz GCIQVKJPDPJIDQ-MRXNPFEDSA-N 1 0 290.407 1.558 50 10 CDCARO C[C@H]1CN(Cc2cc3c(cc2O)OCO3)CCO1 ZINC000014246942 356381470 /nfs/dbraw/zinc/38/14/70/356381470.db2.gz NYYCEMFMCMMXLB-VIFPVBQESA-N 1 0 251.282 1.342 50 10 CDCARO CCOc1cccc(C[N@@H+]2CCC[C@@H](O)C2)c1O ZINC000023281634 521338087 /nfs/dbraw/zinc/33/80/87/521338087.db2.gz KHHCQQGUJFYPMT-GFCCVEGCSA-N 1 0 251.326 1.748 50 10 CDCARO COc1cccc(/C=C2/SC(=S)N(CC[NH3+])C2=O)c1 ZINC000031934917 356772413 /nfs/dbraw/zinc/77/24/13/356772413.db2.gz IOYTVXIUIOUIKS-DHZHZOJOSA-N 1 0 294.401 1.855 50 10 CDCARO Cc1cc(O)c(C[NH+]2CCC(C(N)=O)CC2)cc1C ZINC000009254055 170368550 /nfs/dbraw/zinc/36/85/50/170368550.db2.gz ARUSBLOVCDTALL-UHFFFAOYSA-N 1 0 262.353 1.706 50 10 CDCARO O=C1N=C(N2CC[NH2+]CC2)S/C1=C\c1ccc(F)cc1 ZINC000056979767 375391140 /nfs/dbraw/zinc/39/11/40/375391140.db2.gz RQLKGVYKNOZCIS-XFXZXTDPSA-N 1 0 291.351 1.701 50 10 CDCARO COC[C@H](C)[NH2+]Cc1cc(-c2cncnc2)ccc1O ZINC000012131951 921377492 /nfs/dbraw/zinc/37/74/92/921377492.db2.gz MFVVNQHJPXTKEQ-NSHDSACASA-N 1 0 273.336 1.974 50 10 CDCARO CCN(CC)c1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000016741266 356446422 /nfs/dbraw/zinc/44/64/22/356446422.db2.gz XBWOJGJUBDPOFF-CQSZACIVSA-N 1 0 296.436 1.810 50 10 CDCARO Oc1cc2c(cc1C[NH+]1CCC3(CC1)OCCO3)OCO2 ZINC000026609494 356696392 /nfs/dbraw/zinc/69/63/92/356696392.db2.gz FFHCRBCANTXJLM-UHFFFAOYSA-N 1 0 293.319 1.460 50 10 CDCARO NC(=[NH2+])SC1(Cl)C(=O)c2ccccc2C1=O ZINC000009261937 283261970 /nfs/dbraw/zinc/26/19/70/283261970.db2.gz NITBCFXFULKWCZ-UHFFFAOYSA-N 1 0 254.698 1.627 50 10 CDCARO CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/N1CC[NH2+]CC1 ZINC000095470901 278510790 /nfs/dbraw/zinc/51/07/90/278510790.db2.gz MIRYHJOAAZCRJL-LFIBNONCSA-N 1 0 298.390 1.815 50 10 CDCARO CCOc1cccc(C[N@@H+]2CCC[C@@H](CO)C2)c1O ZINC000023282095 521337825 /nfs/dbraw/zinc/33/78/25/521337825.db2.gz FLWKFPAPRRYOIX-GFCCVEGCSA-N 1 0 265.353 1.995 50 10 CDCARO C[N@@H+]1CCCC[C@@H]1CC(=O)NCc1ccc(O)cc1O ZINC000216047658 358919705 /nfs/dbraw/zinc/91/97/05/358919705.db2.gz MWDXBMKDVHAOKM-GFCCVEGCSA-N 1 0 278.352 1.588 50 10 CDCARO CC[NH+]1CCN(Cc2ccc(OC)cc2O)CC1 ZINC000022586694 171393156 /nfs/dbraw/zinc/39/31/56/171393156.db2.gz VURHWOQDSWMGPT-UHFFFAOYSA-N 1 0 250.342 1.538 50 10 CDCARO C[C@@H]1CN(Cc2cc3c(cc2O)OCO3)CCO1 ZINC000014246941 356381343 /nfs/dbraw/zinc/38/13/43/356381343.db2.gz NYYCEMFMCMMXLB-SECBINFHSA-N 1 0 251.282 1.342 50 10 CDCARO CC[C@H]1CN(Cc2cc3c(cc2O)OCO3)CCO1 ZINC000012984009 373909760 /nfs/dbraw/zinc/90/97/60/373909760.db2.gz YXVUTXUVOZYGLD-NSHDSACASA-N 1 0 265.309 1.732 50 10 CDCARO CN(C)c1ccc(/C=C2/SC(=O)N(CC[NH3+])C2=O)cc1 ZINC000002584104 364589833 /nfs/dbraw/zinc/58/98/33/364589833.db2.gz BOQIVKJIDMTNLR-FMIVXFBMSA-N 1 0 291.376 1.748 50 10 CDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2ccc(O)cc2O)N1 ZINC000007125457 344846088 /nfs/dbraw/zinc/84/60/88/344846088.db2.gz WDBOQLIUERZLRQ-ZDUSSCGKSA-N 1 0 295.302 1.544 50 10 CDCARO CCOc1ccc(O)c(C[N@@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000095430319 374932421 /nfs/dbraw/zinc/93/24/21/374932421.db2.gz QIWWXGWQAZULRU-LLVKDONJSA-N 1 0 278.352 1.488 50 10 CDCARO NC(=[NH2+])NC1=NC(=O)C(=CC=Cc2ccccc2)S1 ZINC000006927219 392386551 /nfs/dbraw/zinc/38/65/51/392386551.db2.gz ZVYISWMWZVMUPW-DODKFZKMSA-N 1 0 272.333 1.696 50 10 CDCARO CC[N@H+](CCN1CCOCC1)Cc1cc(C)ccc1O ZINC000065376377 357533022 /nfs/dbraw/zinc/53/30/22/357533022.db2.gz SXRMZUVGBXFLNE-UHFFFAOYSA-N 1 0 278.396 1.855 50 10 CDCARO CC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000025436862 359369409 /nfs/dbraw/zinc/36/94/09/359369409.db2.gz NIPSVEWNRZGBNA-CQSZACIVSA-N 1 0 264.369 1.588 50 10 CDCARO Cc1ccc(/C=C2/SC(N3CC[NH2+]CC3)=NC2=O)cc1 ZINC000033286973 292040186 /nfs/dbraw/zinc/04/01/86/292040186.db2.gz DYZMYZLVIJRVPU-JLHYYAGUSA-N 1 0 287.388 1.871 50 10 CDCARO Oc1ccccc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000023281773 285398467 /nfs/dbraw/zinc/39/84/67/285398467.db2.gz PTEIDINWDAADKE-UHFFFAOYSA-N 1 0 270.336 1.504 50 10 CDCARO CNC(=O)C[C@@H](C)[N@H+](C)Cc1cccc(OC)c1O ZINC000065397600 740254589 /nfs/dbraw/zinc/25/45/89/740254589.db2.gz VNDOPEDAIAEXNW-SNVBAGLBSA-N 1 0 266.341 1.357 50 10 CDCARO CN(C)c1ccc([C@@H](CNC(=O)C2CC2)[NH+](C)C)cc1 ZINC000005097683 170065685 /nfs/dbraw/zinc/06/56/85/170065685.db2.gz HQURJJBAKOLQOB-OAHLLOKOSA-N 1 0 275.396 1.882 50 10 CDCARO NC(=O)CC[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000036746875 362911491 /nfs/dbraw/zinc/91/14/91/362911491.db2.gz IDEZFNNGGZGQJC-UHFFFAOYSA-N 1 0 261.369 1.642 50 10 CDCARO Oc1ccc(Br)cc1CN1CC[NH2+]CC1 ZINC000022867087 356622866 /nfs/dbraw/zinc/62/28/66/356622866.db2.gz OZZSNFLVYHBCOL-UHFFFAOYSA-N 1 0 271.158 1.560 50 10 CDCARO CCOCc1cc(C[NH2+][C@H](C)CC(N)=O)ccc1OC ZINC000089987037 367003996 /nfs/dbraw/zinc/00/39/96/367003996.db2.gz CLHIJFCTEQKVCZ-LLVKDONJSA-N 1 0 280.368 1.585 50 10 CDCARO COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1 ZINC000000387020 286297514 /nfs/dbraw/zinc/29/75/14/286297514.db2.gz OJONFUYEVNZGMS-UHFFFAOYSA-N 1 0 271.340 1.999 50 10 CDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2ccc(O)cc2O)N1 ZINC000007125450 344845950 /nfs/dbraw/zinc/84/59/50/344845950.db2.gz WDBOQLIUERZLRQ-CYBMUJFWSA-N 1 0 295.302 1.544 50 10 CDCARO Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1cc[nH+]cc1 ZINC000004702952 278619552 /nfs/dbraw/zinc/61/95/52/278619552.db2.gz YRKIKEWCLHKHPX-MDWZMJQESA-N 1 0 298.371 1.834 50 10 CDCARO C[C@@H]1CC[NH2+][C@H](C)[C@H]1NC(=O)C1=CC(=O)CS1 ZINC000585136479 342216055 /nfs/dbraw/zinc/21/60/55/342216055.db2.gz HXLVZTJKXZMHIT-XLDPMVHQSA-N 1 0 254.355 1.570 50 10 CDCARO CC(=O)NCC[NH2+]Cc1cc(Cl)cc(C)c1O ZINC000119611411 482479598 /nfs/dbraw/zinc/47/95/98/482479598.db2.gz ZGQPJSQQFAYDOT-UHFFFAOYSA-N 1 0 256.733 1.580 50 10 CDCARO CC[NH+](CC)Cc1c(=O)[nH][nH]c1-c1ccccc1O ZINC000248269266 362160987 /nfs/dbraw/zinc/16/09/87/362160987.db2.gz UYNHGQRAZQLCMV-LLVKDONJSA-N 1 0 261.325 1.184 50 10 CDCARO CN(C)c1ccc(C[NH2+]CCCS(C)(=O)=O)cc1 ZINC000038046989 174055837 /nfs/dbraw/zinc/05/58/37/174055837.db2.gz CKNXNBSNLWRJBA-UHFFFAOYSA-N 1 0 270.398 1.277 50 10 CDCARO CCc1nnc2n1C[C@@H]([NH2+]Cc1ccc3c(c1)CCO3)CC2 ZINC000097199555 358187692 /nfs/dbraw/zinc/18/76/92/358187692.db2.gz LNBCLSOUIJSPKG-AWEZNQCLSA-N 1 0 298.390 1.880 50 10 CDCARO CCOc1cccc(C[NH+]2CCC(O)CC2)c1O ZINC000023281799 521335745 /nfs/dbraw/zinc/33/57/45/521335745.db2.gz VPSLJXNBULJMEX-UHFFFAOYSA-N 1 0 251.326 1.748 50 10 CDCARO CCc1nnc2n1C[C@H]([NH2+]Cc1ccc3c(c1)CCO3)CC2 ZINC000097199554 358187853 /nfs/dbraw/zinc/18/78/53/358187853.db2.gz LNBCLSOUIJSPKG-CQSZACIVSA-N 1 0 298.390 1.880 50 10 CDCARO CC(=O)N1CCN(c2ccc(O[C@@H]3CC[NH2+]C3)cc2)CC1 ZINC000014632301 356392404 /nfs/dbraw/zinc/39/24/04/356392404.db2.gz WHZQTJNNLPYRKL-MRXNPFEDSA-N 1 0 289.379 1.096 50 10 CDCARO O=C(NCC[NH+]1CCCCC1)c1ccc(O)c(O)c1 ZINC000004763225 170013468 /nfs/dbraw/zinc/01/34/68/170013468.db2.gz RXHSNWVYJLFGBU-UHFFFAOYSA-N 1 0 264.325 1.314 50 10 CDCARO CCOc1cccc(C[NH2+]CCN2CCCC2)c1O ZINC000020126842 171012357 /nfs/dbraw/zinc/01/23/57/171012357.db2.gz GVDHVENMAPJDMO-UHFFFAOYSA-N 1 0 264.369 1.976 50 10 CDCARO CCOc1cccc(C[NH+]2CCN(C)CC2)c1O ZINC000022586649 171393230 /nfs/dbraw/zinc/39/32/30/171393230.db2.gz CMIXWPFSCOLTHQ-UHFFFAOYSA-N 1 0 250.342 1.538 50 10 CDCARO O=C1c2ccccc2C(=O)c2c1cccc2N1CC[NH2+]CC1 ZINC000004244932 275031507 /nfs/dbraw/zinc/03/15/07/275031507.db2.gz YOYNYOUTTSGHLA-UHFFFAOYSA-N 1 0 292.338 1.872 50 10 CDCARO Cc1c(C)c([C@@](C)(O)C(C)(C)[NH3+])c(C)c(O)c1O ZINC000086032724 1173734035 /nfs/dbraw/zinc/73/40/35/1173734035.db2.gz NLQJXBSKJFKLEG-CQSZACIVSA-N 1 0 253.342 1.968 50 10 CDCARO CNC(=O)C[C@H](C)[N@H+](C)Cc1cccc(OC)c1O ZINC000065397599 824934660 /nfs/dbraw/zinc/93/46/60/824934660.db2.gz VNDOPEDAIAEXNW-JTQLQIEISA-N 1 0 266.341 1.357 50 10 CDCARO O=C(OCC[NH+]1CCCCC1)c1ccc(O)c(O)c1 ZINC000001774778 375028429 /nfs/dbraw/zinc/02/84/29/375028429.db2.gz QFAJRNMJTRQETE-UHFFFAOYSA-N 1 0 265.309 1.741 50 10 CDCARO C[C@@H]1CC[NH2+][C@@H](C)[C@H]1NC(=O)C1=CC(=O)CS1 ZINC000585136476 342216015 /nfs/dbraw/zinc/21/60/15/342216015.db2.gz HXLVZTJKXZMHIT-FYBVGQRMSA-N 1 0 254.355 1.570 50 10 CDCARO CN(C)c1ccc(C[NH2+]CCCN2CCOCC2)cc1 ZINC000002565417 355975297 /nfs/dbraw/zinc/97/52/97/355975297.db2.gz CDGSFTLYWCBCHB-UHFFFAOYSA-N 1 0 277.412 1.565 50 10 CDCARO C[N@@H+]1CCCC[C@H]1CC(=O)NCc1ccc(O)cc1O ZINC000216047707 358920279 /nfs/dbraw/zinc/92/02/79/358920279.db2.gz MWDXBMKDVHAOKM-LBPRGKRZSA-N 1 0 278.352 1.588 50 10 CDCARO CCOc1ccc(O)c(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000095430318 374932476 /nfs/dbraw/zinc/93/24/76/374932476.db2.gz QIWWXGWQAZULRU-NSHDSACASA-N 1 0 278.352 1.488 50 10 CDCARO CCn1nncc1C[NH2+][C@H](C)c1cc(OC)ccc1O ZINC000845973116 618087056 /nfs/dbraw/zinc/08/70/56/618087056.db2.gz XRFFOCWOQVBRDP-SNVBAGLBSA-N 1 0 276.340 1.863 50 10 CDCARO COc1cc(N2CC[NH2+]CC2)cc(OC)c1OC ZINC000000155446 355891783 /nfs/dbraw/zinc/89/17/83/355891783.db2.gz QSTMOHFZTDLSBZ-UHFFFAOYSA-N 1 0 252.314 1.122 50 10 CDCARO Oc1ccc(-c2cnccn2)cc1C[N@H+]1CCC[C@@H](O)C1 ZINC000011788430 356279101 /nfs/dbraw/zinc/27/91/01/356279101.db2.gz OFECAPMIZSXAKR-CQSZACIVSA-N 1 0 285.347 1.806 50 10 CDCARO Nc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000019265961 356478988 /nfs/dbraw/zinc/47/89/88/356478988.db2.gz ALWICBCNMAZLTJ-UHFFFAOYSA-N 1 0 268.364 1.986 50 10 CDCARO [NH3+]Cc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1 ZINC000020469661 356543125 /nfs/dbraw/zinc/54/31/25/356543125.db2.gz DOGGULQIPCBSKS-UHFFFAOYSA-N 1 0 287.342 1.401 50 10 CDCARO CC(=O)N1CCC([NH2+]Cc2ccc3c(c2)CCO3)CC1 ZINC000037363525 173152431 /nfs/dbraw/zinc/15/24/31/173152431.db2.gz SIDYPHYZQGHPON-UHFFFAOYSA-N 1 0 274.364 1.722 50 10 CDCARO CCOc1cccc(CN2CC[NH+](CC)CC2)c1O ZINC000023281520 359220615 /nfs/dbraw/zinc/22/06/15/359220615.db2.gz WFYZKMILLXMDMQ-UHFFFAOYSA-N 1 0 264.369 1.928 50 10 CDCARO COc1ccc(C(=O)C[N+]#N)c(Br)c1O ZINC000004831059 170025452 /nfs/dbraw/zinc/02/54/52/170025452.db2.gz DSZVEOLBAIRYPE-UHFFFAOYSA-N 1 0 271.070 1.647 50 10 CDCARO C[N@@H+]1CCCC[C@@H]1CCC(=O)NCc1ccc(O)cc1O ZINC000095367406 358686236 /nfs/dbraw/zinc/68/62/36/358686236.db2.gz VGNJPIHKOGSGNC-CYBMUJFWSA-N 1 0 292.379 1.979 50 10 CDCARO C/C=C(\C)C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000585140013 342218989 /nfs/dbraw/zinc/21/89/89/342218989.db2.gz VZGCALIRECEYFU-KGVSQERTSA-N 1 0 291.370 1.818 50 10 CDCARO COc1cccc(C[N@H+](C)C[C@H](C)N2CCOCC2)c1O ZINC000065405137 357538182 /nfs/dbraw/zinc/53/81/82/357538182.db2.gz CVWDUUVIHOTILN-ZDUSSCGKSA-N 1 0 294.395 1.553 50 10 CDCARO O=C1N=C(N2CC[NH2+]CC2)S/C1=C\c1cccc(O)c1 ZINC000008804420 170356603 /nfs/dbraw/zinc/35/66/03/170356603.db2.gz FCBXYVWGDXHNOC-XFXZXTDPSA-N 1 0 289.360 1.268 50 10 CDCARO CC(C)[N@@H+]1CCN(Cc2ccccc2O)C[C@@H]1CCO ZINC000019229213 356477961 /nfs/dbraw/zinc/47/79/61/356477961.db2.gz XDIKUFHYZQMYDF-HNNXBMFYSA-N 1 0 278.396 1.669 50 10 CDCARO NS(=O)(=O)c1ccc(/N=N/SCC[NH3+])cc1 ZINC000002353119 373985044 /nfs/dbraw/zinc/98/50/44/373985044.db2.gz DSUXSGJOZNBFKB-VAWYXSNFSA-N 1 0 260.344 1.025 50 10 CDCARO C[NH+](C)Cc1c(O)ccc2nc3n(c(=O)c21)CCC3 ZINC000062001275 276809973 /nfs/dbraw/zinc/80/99/73/276809973.db2.gz QTJFXPZWLZSXBJ-UHFFFAOYSA-N 1 0 259.309 1.110 50 10 biogenic CDCARO CC(C)[N@H+](CCC(N)=O)Cc1cc(F)ccc1O ZINC000067956314 357641425 /nfs/dbraw/zinc/64/14/25/357641425.db2.gz WSNUEIBZQNTYOI-UHFFFAOYSA-N 1 0 254.305 1.617 50 10 CDCARO C[C@@H](O)C[NH2+]Cc1cc(-c2cnccn2)ccc1O ZINC000821336586 925578852 /nfs/dbraw/zinc/57/88/52/925578852.db2.gz FKADTHQDKPDNGT-SNVBAGLBSA-N 1 0 259.309 1.320 50 10 CDCARO CN(C)c1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000006356918 170195234 /nfs/dbraw/zinc/19/52/34/170195234.db2.gz RDLTVRGWKIZIKV-GFCCVEGCSA-N 1 0 268.382 1.029 50 10 CDCARO COc1ccc(N2CCN([C@H]3CCC[NH2+]C3)CC2)cc1 ZINC000057452363 359099653 /nfs/dbraw/zinc/09/96/53/359099653.db2.gz CPYZBNBOVBIAEN-HNNXBMFYSA-N 1 0 275.396 1.569 50 10 CDCARO OC1(C[NH2+]Cc2ccc(N3CCOCC3)cc2)CCCC1 ZINC000096479138 375104963 /nfs/dbraw/zinc/10/49/63/375104963.db2.gz KQRZHPMTRAVKFE-UHFFFAOYSA-N 1 0 290.407 1.918 50 10 CDCARO O=C1N=C(N2CC[NH2+]CC2)S/C1=C\c1ccccc1 ZINC000056979760 296354977 /nfs/dbraw/zinc/35/49/77/296354977.db2.gz KEEZZHPNCUDSCF-BENRWUELSA-N 1 0 273.361 1.562 50 10 CDCARO C[NH+](C)Cc1cc2oc(=O)c3c(c2cc1O)CCCN3 ZINC000000198167 359289835 /nfs/dbraw/zinc/28/98/35/359289835.db2.gz MIEZLWPYHYOCTD-UHFFFAOYSA-N 1 0 274.320 1.918 50 10 biogenic CDCARO Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1O ZINC000000056583 285384778 /nfs/dbraw/zinc/38/47/78/285384778.db2.gz ABXZOXDTHTTZJW-LBPRGKRZSA-N 1 0 287.315 1.939 50 10 endogenous,in-man CDCARO COc1cccc(C[NH2+]CCCN2CCOCC2)c1O ZINC000020141636 171027713 /nfs/dbraw/zinc/02/77/13/171027713.db2.gz LXIGZSDCMQHLJX-UHFFFAOYSA-N 1 0 280.368 1.213 50 10 CDCARO COc1ccc(N2CCC(N3CCC[NH2+]CC3)CC2)cc1 ZINC000426606668 361162050 /nfs/dbraw/zinc/16/20/50/361162050.db2.gz ADCBJXIYJNYDPQ-UHFFFAOYSA-N 1 0 289.423 1.959 50 10 CDCARO COc1ccc(C[NH2+]CCCN2CCOCC2)cc1C ZINC000035052423 370213515 /nfs/dbraw/zinc/21/35/15/370213515.db2.gz MNKZYXQCWIAWPB-UHFFFAOYSA-N 1 0 278.396 1.816 50 10 CDCARO CCOc1cccc(C[NH2+]CCCN2CCOCC2)c1O ZINC000020141630 171027872 /nfs/dbraw/zinc/02/78/72/171027872.db2.gz FJJMFHLLAAHLOI-UHFFFAOYSA-N 1 0 294.395 1.603 50 10 CDCARO O=C1CC[N@H+](Cc2c(O)ccc3ccccc32)CCN1 ZINC000032771154 356365174 /nfs/dbraw/zinc/36/51/74/356365174.db2.gz BMEMTZMUUYKUPP-UHFFFAOYSA-N 1 0 270.332 1.867 50 10 CDCARO OC1(C[NH2+]Cc2ccc3c(c2)CCO3)CCOCC1 ZINC000112717318 366125890 /nfs/dbraw/zinc/12/58/90/366125890.db2.gz WQCPOBCCJXDEHR-UHFFFAOYSA-N 1 0 263.337 1.253 50 10 CDCARO CCN(CC)c1ccc(CNCC[NH2+]CCO)cc1 ZINC000019370619 356482533 /nfs/dbraw/zinc/48/25/33/356482533.db2.gz DMPIDZDWPLYJFD-UHFFFAOYSA-N 1 0 265.401 1.204 50 10 CDCARO CNC(=O)C[N@H+](C)Cc1c(O)ccc2ccc(OC)cc21 ZINC000012883453 356329438 /nfs/dbraw/zinc/32/94/38/356329438.db2.gz RGZRXDCFBQPZKO-UHFFFAOYSA-N 1 0 288.347 1.732 50 10 CDCARO CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005098821 170066082 /nfs/dbraw/zinc/06/60/82/170066082.db2.gz TVNUSCVHKASEQH-AWEZNQCLSA-N 1 0 299.440 1.295 50 10 CDCARO Cc1cnccc1CC[NH2+]Cc1cc(CO)ccc1O ZINC000585140240 342219064 /nfs/dbraw/zinc/21/90/64/342219064.db2.gz APPGOVGDZRXZOR-UHFFFAOYSA-N 1 0 272.348 1.920 50 10 CDCARO O=C1N=C(N2CC[NH2+]CC2)S/C1=C\c1ccccc1F ZINC000008804418 170356749 /nfs/dbraw/zinc/35/67/49/170356749.db2.gz ZVLDKAGGULQIPV-XFXZXTDPSA-N 1 0 291.351 1.701 50 10 CDCARO Cc1c(C)c([C@](C)(O)C(C)(C)[NH3+])c(C)c(O)c1O ZINC000086032719 1173734159 /nfs/dbraw/zinc/73/41/59/1173734159.db2.gz NLQJXBSKJFKLEG-AWEZNQCLSA-N 1 0 253.342 1.968 50 10 CDCARO CCOc1cccc(C[N@@H+]2CCC[C@H](O)C2)c1O ZINC000023281636 521341503 /nfs/dbraw/zinc/34/15/03/521341503.db2.gz KHHCQQGUJFYPMT-LBPRGKRZSA-N 1 0 251.326 1.748 50 10 CDCARO CCn1nncc1C[NH2+][C@@H](C)c1cc(OC)ccc1O ZINC000845973115 618087237 /nfs/dbraw/zinc/08/72/37/618087237.db2.gz XRFFOCWOQVBRDP-JTQLQIEISA-N 1 0 276.340 1.863 50 10 CDCARO C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)C1=CC(=O)CS1 ZINC000585136477 342216029 /nfs/dbraw/zinc/21/60/29/342216029.db2.gz HXLVZTJKXZMHIT-SOCHQFKDSA-N 1 0 254.355 1.570 50 10 CDCARO CC(C)(C)c1cccc(CN2CCO[C@H](C[NH3+])C2)c1O ZINC000067447337 377081390 /nfs/dbraw/zinc/08/13/90/377081390.db2.gz LBEBBUFEGDURQE-CYBMUJFWSA-N 1 0 278.396 1.849 50 10 CDCARO COCCC[NH2+]Cc1cc(-c2cncnc2)ccc1O ZINC000012029472 358527383 /nfs/dbraw/zinc/52/73/83/358527383.db2.gz JZGAQZMBKVKEQM-UHFFFAOYSA-N 1 0 273.336 1.975 50 10 CDCARO CC[NH+](CC)Cc1c(=O)[nH][nH]c1-c1ccccc1O ZINC000248269268 362161127 /nfs/dbraw/zinc/16/11/27/362161127.db2.gz UYNHGQRAZQLCMV-NSHDSACASA-N 1 0 261.325 1.184 50 10 CDCARO C[NH2+]Cc1ccc(OC)c(CN2CCOCC2)c1 ZINC000016942028 356449227 /nfs/dbraw/zinc/44/92/27/356449227.db2.gz XKAKVVMZHNANNO-UHFFFAOYSA-N 1 0 250.342 1.247 50 10 CDCARO CC(C)(C)c1cccc(CN2CCO[C@@H](C[NH3+])C2)c1O ZINC000067447338 377081873 /nfs/dbraw/zinc/08/18/73/377081873.db2.gz LBEBBUFEGDURQE-ZDUSSCGKSA-N 1 0 278.396 1.849 50 10 CDCARO C[C@H](C[N@H+](C)Cc1cc(F)ccc1O)N1CCOCC1 ZINC000067559816 357612817 /nfs/dbraw/zinc/61/28/17/357612817.db2.gz NYVJDWGFCJGYKH-GFCCVEGCSA-N 1 0 282.359 1.684 50 10 CDCARO CN1c2ccccc2N(C)C(=O)C(=C/C=C/[NH+](C)C)C1=O ZINC000049581355 374001632 /nfs/dbraw/zinc/00/16/32/374001632.db2.gz KUWTWDUGOAKFHT-YRNVUSSQSA-N 1 0 285.347 1.628 50 10 CDCARO C[C@H](Cn1cncn1)[NH2+]Cc1ccc2c(c1)CCCO2 ZINC000534588913 328317004 /nfs/dbraw/zinc/31/70/04/328317004.db2.gz CKFVDGOSGDHKAP-GFCCVEGCSA-N 1 0 272.352 1.781 50 10 CDCARO CC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000025436865 359368938 /nfs/dbraw/zinc/36/89/38/359368938.db2.gz NIPSVEWNRZGBNA-AWEZNQCLSA-N 1 0 264.369 1.588 50 10 CDCARO CC(C)C[N@@H+]1CCN(Cc2ccccc2O)C[C@H]1CCO ZINC000104330081 361586615 /nfs/dbraw/zinc/58/66/15/361586615.db2.gz WVLJEROPSPSBMM-MRXNPFEDSA-N 1 0 292.423 1.917 50 10 CDCARO CC(C)(C)N[N+](=O)C1([N+](=O)[O-])COC(C)(C)OC1 ZINC000225417158 277127702 /nfs/dbraw/zinc/12/77/02/277127702.db2.gz LRXPXIWWZKIBSE-UHFFFAOYSA-N 1 0 262.286 1.395 50 10 CDCARO Nc1ccc(N2CCC([NH+]3CCOCC3)CC2)cc1 ZINC000113065018 350625264 /nfs/dbraw/zinc/62/52/64/350625264.db2.gz HYDDAQBDCYWJQC-UHFFFAOYSA-N 1 0 261.369 1.570 50 10 CDCARO CCN(CC)c1ccc(C[NH2+]CCN2CCOCC2)cc1 ZINC000019370682 356482767 /nfs/dbraw/zinc/48/27/67/356482767.db2.gz DOUDYRMWJWCBBW-UHFFFAOYSA-N 1 0 291.439 1.955 50 10 CDCARO C[C@@H](C[N@H+](C)Cc1cc(F)ccc1O)N1CCOCC1 ZINC000067559813 357613410 /nfs/dbraw/zinc/61/34/10/357613410.db2.gz NYVJDWGFCJGYKH-LBPRGKRZSA-N 1 0 282.359 1.684 50 10 CDCARO Cc1cc(O)c(C[N@@H+]2CCCC[C@H]2C(N)=O)cc1C ZINC000009256519 392000015 /nfs/dbraw/zinc/00/00/15/392000015.db2.gz LAFCWPBZNLWOKO-ZDUSSCGKSA-N 1 0 262.353 1.849 50 10 CDCARO C[C@H](O)C[NH2+]Cc1cc(-c2cnccn2)ccc1O ZINC000821336585 925578026 /nfs/dbraw/zinc/57/80/26/925578026.db2.gz FKADTHQDKPDNGT-JTQLQIEISA-N 1 0 259.309 1.320 50 10 CDCARO CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005098822 170065719 /nfs/dbraw/zinc/06/57/19/170065719.db2.gz TVNUSCVHKASEQH-CQSZACIVSA-N 1 0 299.440 1.295 50 10 CDCARO Cc1nnc2n1C[C@@H]([NH2+]Cc1ccc3c(c1)CCO3)CC2 ZINC000065565492 361916773 /nfs/dbraw/zinc/91/67/73/361916773.db2.gz FCQOESTXLQFTDC-AWEZNQCLSA-N 1 0 284.363 1.626 50 10 CDCARO COC[C@H]([NH2+]Cc1cc(OC)ccc1O)C1CC1 ZINC000089725892 366920181 /nfs/dbraw/zinc/92/01/81/366920181.db2.gz YHDXNZLCCNWRPX-ZDUSSCGKSA-N 1 0 251.326 1.915 50 10 CDCARO Oc1ccccc1C[NH2+]Cc1ccc(-n2cncn2)nc1 ZINC000095938984 185035508 /nfs/dbraw/zinc/03/55/08/185035508.db2.gz VYAFOMSPAJSIFE-UHFFFAOYSA-N 1 0 281.319 1.658 50 10 CDCARO Oc1ccc(Cl)cc1C[NH2+]CCN1CCOCC1 ZINC000019954565 356519864 /nfs/dbraw/zinc/51/98/64/356519864.db2.gz YZGGBJZKEOVYRE-UHFFFAOYSA-N 1 0 270.760 1.467 50 10 CDCARO COc1cc(N2CCC([NH3+])CC2)cc(OC)c1OC ZINC000019436458 358061700 /nfs/dbraw/zinc/06/17/00/358061700.db2.gz QSANFSNSZNCANV-UHFFFAOYSA-N 1 0 266.341 1.640 50 10 CDCARO CCOCc1cc(C[NH2+][C@@H](C)CC(N)=O)ccc1OC ZINC000089987035 367003316 /nfs/dbraw/zinc/00/33/16/367003316.db2.gz CLHIJFCTEQKVCZ-NSHDSACASA-N 1 0 280.368 1.585 50 10 CDCARO CC[NH+]1CCN(Cc2cccc(OC)c2O)CC1 ZINC000019634957 356494278 /nfs/dbraw/zinc/49/42/78/356494278.db2.gz JARBIUJZSWGVPS-UHFFFAOYSA-N 1 0 250.342 1.538 50 10 CDCARO CC(C)[C@@H](C(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000004836992 170026788 /nfs/dbraw/zinc/02/67/88/170026788.db2.gz WDJBRBCUWNGFRG-LBPRGKRZSA-N 1 0 271.276 1.177 50 10 CDCARO CC[NH+](CC)CCCOC(=O)c1ccc(O)c(O)c1 ZINC000002466345 684873136 /nfs/dbraw/zinc/87/31/36/684873136.db2.gz NPJWURAXCZTTOT-UHFFFAOYSA-N 1 0 267.325 1.987 50 10 CDCARO CC(C)[C@H](C(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000004836993 170026912 /nfs/dbraw/zinc/02/69/12/170026912.db2.gz WDJBRBCUWNGFRG-GFCCVEGCSA-N 1 0 271.276 1.177 50 10 CDCARO COC(=O)N=[N+]=CC1=CN(O)c2ccccc2N1O ZINC000328577240 260043004 /nfs/dbraw/zinc/04/30/04/260043004.db2.gz DNUTTYDYARIQBQ-UHFFFAOYSA-N 1 0 262.225 1.387 50 10 in-vitro CDCARO COc1ccc(N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000098071581 358811591 /nfs/dbraw/zinc/81/15/91/358811591.db2.gz XHYHNDLFYCMLQK-UHFFFAOYSA-N 1 0 251.286 1.355 50 10 CDCARO CC[NH+]1CCN(Cc2cc(OC)ccc2O)CC1 ZINC000022578800 171392626 /nfs/dbraw/zinc/39/26/26/171392626.db2.gz CYBNOBFFZZJWNJ-UHFFFAOYSA-N 1 0 250.342 1.538 50 10 CDCARO C[C@@H](Cn1cccn1)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000037363567 173152765 /nfs/dbraw/zinc/15/27/65/173152765.db2.gz BKKICRPGVCXQLT-LBPRGKRZSA-N 1 0 257.337 1.996 50 10 CDCARO CCN(CC)c1ccc(C[NH2+]CCC(=O)NC)cc1 ZINC000019737026 356498384 /nfs/dbraw/zinc/49/83/84/356498384.db2.gz HKWUGQCOGUIRBI-UHFFFAOYSA-N 1 0 263.385 1.759 50 10 CDCARO COC(CN1CC[NH+](Cc2cc(C)ccc2O)CC1)OC ZINC000065435625 357541565 /nfs/dbraw/zinc/54/15/65/357541565.db2.gz LPZGKOYRUPYJEI-UHFFFAOYSA-N 1 0 294.395 1.437 50 10 CDCARO C[C@@H]1CC[NH2+][C@@H](C)[C@@H]1NC(=O)C1=CC(=O)CS1 ZINC000585136478 342216019 /nfs/dbraw/zinc/21/60/19/342216019.db2.gz HXLVZTJKXZMHIT-VHSKPIJISA-N 1 0 254.355 1.570 50 10 CDCARO C[C@@H](CCC(=O)NCc1ccc(O)cc1O)[NH+]1CCCC1 ZINC000426538415 361000830 /nfs/dbraw/zinc/00/08/30/361000830.db2.gz MCAACZXMRDWGGK-LBPRGKRZSA-N 1 0 292.379 1.979 50 10 CDCARO COc1ccc(O)c(CN2CCOC[C@@H](C[NH+](C)C)C2)c1 ZINC000072146961 176325893 /nfs/dbraw/zinc/32/58/93/176325893.db2.gz XZSLKXPREZIDRY-ZDUSSCGKSA-N 1 0 294.395 1.411 50 10 CDCARO CC(=O)Nc1n[n+]2c(C)cc(C)nc2c2ccccc12 ZINC000000041891 355881417 /nfs/dbraw/zinc/88/14/17/355881417.db2.gz RWGOTFZACAUHGD-UHFFFAOYSA-O 1 0 267.312 1.944 50 10 CDCARO CCN(CC)c1ccc(C[NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000016741267 356446768 /nfs/dbraw/zinc/44/67/68/356446768.db2.gz XBWOJGJUBDPOFF-AWEZNQCLSA-N 1 0 296.436 1.810 50 10 CDCARO CN(C)c1ccc(/C=C/C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000004980875 170048753 /nfs/dbraw/zinc/04/87/53/170048753.db2.gz SROGVSHQYKJXJU-ONEGZZNKSA-N 1 0 287.407 1.963 50 10 CDCARO CCOc1cccc(C[N@@H+]2CCCN(C)CC2)c1O ZINC000022586748 171393492 /nfs/dbraw/zinc/39/34/92/171393492.db2.gz WGCXUAGQXSVNKC-UHFFFAOYSA-N 1 0 264.369 1.928 50 10 CDCARO CC(C)[N@@H+]1CCN(Cc2ccccc2O)C[C@H]1CCO ZINC000104435343 186001532 /nfs/dbraw/zinc/00/15/32/186001532.db2.gz XDIKUFHYZQMYDF-OAHLLOKOSA-N 1 0 278.396 1.669 50 10 CDCARO Cc1cccc(CN2CCN3CC[N@@H+](C)C[C@@H]3C2)c1O ZINC000065386735 357535264 /nfs/dbraw/zinc/53/52/64/357535264.db2.gz VFVQCKZBBDQOEA-OAHLLOKOSA-N 1 0 275.396 1.132 50 10 CDCARO Cc1cc(O)c(C[N@@H+]2CCCC[C@@H]2C(N)=O)cc1C ZINC000009256518 391999982 /nfs/dbraw/zinc/99/99/82/391999982.db2.gz LAFCWPBZNLWOKO-CYBMUJFWSA-N 1 0 262.353 1.849 50 10 CDCARO C[C@H](CN1CCOCC1)[NH2+]Cc1ccc2c(c1)CCCO2 ZINC000228147932 328449992 /nfs/dbraw/zinc/44/99/92/328449992.db2.gz FYKRKQWHLDNUHT-CQSZACIVSA-N 1 0 290.407 1.822 50 10 CDCARO CN(C)c1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000000819565 359115752 /nfs/dbraw/zinc/11/57/52/359115752.db2.gz YUVFUAFRFGRJTA-UHFFFAOYSA-N 1 0 261.369 1.450 50 10 CDCARO C[N@@H+]1CCCC[C@H]1CCC(=O)NCc1ccc(O)cc1O ZINC000095367407 358686588 /nfs/dbraw/zinc/68/65/88/358686588.db2.gz VGNJPIHKOGSGNC-ZDUSSCGKSA-N 1 0 292.379 1.979 50 10 CDCARO C[C@@H](Cn1cncn1)[NH2+]Cc1ccc2c(c1)CCCO2 ZINC000534588914 328317047 /nfs/dbraw/zinc/31/70/47/328317047.db2.gz CKFVDGOSGDHKAP-LBPRGKRZSA-N 1 0 272.352 1.781 50 10 CDCARO CCOc1cccc(C[N@@H+]2CCC[C@H](CO)C2)c1O ZINC000023282097 521336805 /nfs/dbraw/zinc/33/68/05/521336805.db2.gz FLWKFPAPRRYOIX-LBPRGKRZSA-N 1 0 265.353 1.995 50 10 CDCARO OC[C@@H]1CCCCN1CC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000952986238 772022852 /nfs/dbraw/zinc/02/28/52/772022852.db2.gz GCIQVKJPDPJIDQ-INIZCTEOSA-N 1 0 290.407 1.558 50 10 CDCARO CN(C)c1ccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)cc1 ZINC000000757463 355920913 /nfs/dbraw/zinc/92/09/13/355920913.db2.gz UDAPQOIBUZOPLD-ZDUSSCGKSA-N 1 0 261.369 1.450 50 10 CDCARO COCCNC(=O)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000015856003 356815043 /nfs/dbraw/zinc/81/50/43/356815043.db2.gz AGNZRWSMQMFMQT-UHFFFAOYSA-N 1 0 292.379 1.367 50 10 CDCARO COC[C@@H]([NH2+]Cc1cc(OC)ccc1O)C1CC1 ZINC000089725893 366920143 /nfs/dbraw/zinc/92/01/43/366920143.db2.gz YHDXNZLCCNWRPX-CYBMUJFWSA-N 1 0 251.326 1.915 50 10 CDCARO Cc1ccc(/C=C2\SC(N3CC[NH2+]CC3)=NC2=O)cc1 ZINC000055392752 301479951 /nfs/dbraw/zinc/47/99/51/301479951.db2.gz DYZMYZLVIJRVPU-RAXLEYEMSA-N 1 0 287.388 1.871 50 10 CDCARO Cc1cc(C[N@@H+](CC(N)=O)C(C)C)ccc1N(C)C ZINC000293649266 362812273 /nfs/dbraw/zinc/81/22/73/362812273.db2.gz XYMLMPWLJLQOOL-UHFFFAOYSA-N 1 0 263.385 1.757 50 10 CDCARO Cc1nnc2n1C[C@H]([NH2+]Cc1ccc3c(c1)CCO3)CC2 ZINC000065565491 361916798 /nfs/dbraw/zinc/91/67/98/361916798.db2.gz FCQOESTXLQFTDC-CQSZACIVSA-N 1 0 284.363 1.626 50 10 CDCARO Oc1ccccc1CNCC[NH2+]Cc1ccccc1O ZINC000019367006 356483405 /nfs/dbraw/zinc/48/34/05/356483405.db2.gz MLFXJCXPSODAIS-UHFFFAOYSA-N 1 0 272.348 1.977 50 10 CDCARO [NH3+]CCNC(=O)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000004624585 169991050 /nfs/dbraw/zinc/99/10/50/169991050.db2.gz PBLIBDPRMDZAKF-UHFFFAOYSA-N 1 0 297.318 1.216 50 10 CDCARO CC(C)C[N+](=O)[N-]OCO/N=[N+](/O)CC(C)C ZINC000225397449 373040981 /nfs/dbraw/zinc/04/09/81/373040981.db2.gz CWWZZDFVLCMDBK-UHFFFAOYSA-N 1 0 250.299 1.827 50 10 CDCARO Cc1n[nH]cc1C[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000037996987 136581669 /nfs/dbraw/zinc/58/16/69/136581669.db2.gz CFERNCHJLGTHHT-UHFFFAOYSA-N 1 0 286.379 1.845 50 10 CDCARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2ccc(O)c(O)c2)N1 ZINC000009111468 170363790 /nfs/dbraw/zinc/36/37/90/170363790.db2.gz POKKWSJDJRAGOW-CYBMUJFWSA-N 1 0 295.302 1.544 50 10 CDCARO COc1ccc(O)c(CN2CCOC[C@H](C[NH+](C)C)C2)c1 ZINC000072146960 482451435 /nfs/dbraw/zinc/45/14/35/482451435.db2.gz XZSLKXPREZIDRY-CYBMUJFWSA-N 1 0 294.395 1.411 50 10 CDCARO Oc1ccccc1C[NH2+]CCCN1CCOCC1 ZINC000020029410 356521645 /nfs/dbraw/zinc/52/16/45/356521645.db2.gz ZYNNULLYZTYXKE-UHFFFAOYSA-N 1 0 250.342 1.204 50 10 CDCARO COc1ccc(C[NH2+]CCNC(=O)C(C)C)cc1C ZINC000035052645 260006392 /nfs/dbraw/zinc/00/63/92/260006392.db2.gz KSASEVGCTWVVAL-UHFFFAOYSA-N 1 0 264.369 1.865 50 10 CDCARO C[N@H+](Cc1cc(=O)oc2cc(O)c(O)cc12)CC(C)(C)O ZINC000095996061 185060282 /nfs/dbraw/zinc/06/02/82/185060282.db2.gz ATABWKVXMDZDSX-UHFFFAOYSA-N 1 0 293.319 1.407 50 10 CDCARO CCOc1cccc(C[N@@H+]2CCN(C)[C@@H](CCO)C2)c1O ZINC000023146031 390241085 /nfs/dbraw/zinc/24/10/85/390241085.db2.gz RQCVDUCGOYMAFF-AWEZNQCLSA-N 1 0 294.395 1.289 50 10 CDCARO CN1CC[NH+](C2CCN(c3ccc(N)cc3)CC2)CC1 ZINC000085223888 135035698 /nfs/dbraw/zinc/03/56/98/135035698.db2.gz MSPNKVDLRJIFRZ-UHFFFAOYSA-N 1 0 274.412 1.485 50 10 CDCARO OCCN1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000023281291 171418935 /nfs/dbraw/zinc/41/89/35/171418935.db2.gz QHQDFNUALRUAKD-UHFFFAOYSA-N 1 0 286.375 1.655 50 10 CDCARO COc1ccc(C[N@H+](C)C2CCN(C)CC2)c(O)c1 ZINC000004988853 170049881 /nfs/dbraw/zinc/04/98/81/170049881.db2.gz OYLHFFNPDDJHJR-UHFFFAOYSA-N 1 0 264.369 1.927 50 10 CDCARO CN(C)c1ccc(C[NH2+]CCSc2nnnn2C)cc1 ZINC000007365324 170279393 /nfs/dbraw/zinc/27/93/93/170279393.db2.gz BJCSOZSFDBPJCS-UHFFFAOYSA-N 1 0 292.412 1.158 50 10 CDCARO c1cc(N2CCCC2)ccc1C[NH2+]CCN1CCOCC1 ZINC000019370689 356482390 /nfs/dbraw/zinc/48/23/90/356482390.db2.gz RMAWUTPEIZPTQD-UHFFFAOYSA-N 1 0 289.423 1.709 50 10 CDCARO CC[C@@H]1CN(Cc2cc3c(cc2O)OCO3)CCO1 ZINC000012984007 373908786 /nfs/dbraw/zinc/90/87/86/373908786.db2.gz YXVUTXUVOZYGLD-LLVKDONJSA-N 1 0 265.309 1.732 50 10 CDCARO COc1ccc(N2CCN([C@@H]3CCC[NH2+]C3)CC2)cc1 ZINC000057452362 359099896 /nfs/dbraw/zinc/09/98/96/359099896.db2.gz CPYZBNBOVBIAEN-OAHLLOKOSA-N 1 0 275.396 1.569 50 10 CDCARO