smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1[C@@H]2CC[C@@H]3[C@@]4(C[C@]24CC[C@@H]1[NH2+]C)CC[C@]1(C)[C@@H](C(C)=O)[C@H](O)C[C@@]31C ZINC000033830019 290676984 /nfs/dbraw/zinc/67/69/84/290676984.db2.gz KTASKRCJBXZGMH-WMYNZDBHSA-N 1 0 371.565 4.103 40 30 biogenic,in-vitro FIEBRO O=C(C[n+]1cccc2cc(Cl)ccc21)c1ccc(Br)cc1 ZINC000001664819 204016234 /nfs/dbraw/zinc/01/62/34/204016234.db2.gz ILVNKEYUYQUQBJ-UHFFFAOYSA-N 1 0 361.646 4.426 40 30 FIEBRO CCc1c(C)c(C#N)c2nc3cc(C)ccc3n2c1NCC[NH+](CC)CC ZINC000005333580 204202751 /nfs/dbraw/zinc/20/27/51/204202751.db2.gz JTFHISJXSOJKAS-UHFFFAOYSA-N 1 0 363.509 4.292 40 30 FIEBRO COc1ccc(C/[NH+]=C\c2cc(Br)c(N3CCCC3)o2)cc1 ZINC000408850304 570692426 /nfs/dbraw/zinc/69/24/26/570692426.db2.gz KYHHZYZGHPWHHP-UNOMPAQXSA-N 1 0 363.255 4.270 40 30 FIEBRO Oc1cccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012466863 204466396 /nfs/dbraw/zinc/46/63/96/204466396.db2.gz CEZSIEYRNYQISC-UQQQWYQISA-N 1 0 369.468 4.114 40 30 FIEBRO C=CCOc1cccc(NC(=S)NCCC[N@H+]2CCCC[C@@H]2CC)c1 ZINC000225583432 206118802 /nfs/dbraw/zinc/11/88/02/206118802.db2.gz RLSGIBUQZIHJST-SFHVURJKSA-N 1 0 361.555 4.192 40 30 FIEBRO Cc1ccc(C(=O)C(C)[N+](=O)[C@H](C(=NO)c2ccccc2)C(C)C)cc1 ZINC000013098331 206299578 /nfs/dbraw/zinc/29/95/78/206299578.db2.gz CEKVOXZARPUXSF-OPPLLWFASA-N 1 0 352.434 4.052 40 30 FIEBRO C=CCOc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000030568317 263391081 /nfs/dbraw/zinc/39/10/81/263391081.db2.gz GBEUEMWDXPMUDK-UHFFFAOYSA-N 1 0 364.489 4.167 40 30 FIEBRO C=CCC(C(=O)OCC[NH+](CC)CC)(c1ccccc1)c1ccccc1 ZINC000001656324 518685242 /nfs/dbraw/zinc/68/52/42/518685242.db2.gz BAOIRCZGQHYVCJ-UHFFFAOYSA-N 1 0 351.490 4.434 40 30 FIEBRO C=CCOc1c(Br)cc(C[NH2+]Cc2cccs2)cc1OC ZINC000008470106 519001853 /nfs/dbraw/zinc/00/18/53/519001853.db2.gz GHMQRXVLUKJCLJ-UHFFFAOYSA-N 1 0 368.296 4.374 40 30 FIEBRO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[N+](C)(C)CC(=O)OCc1ccccc1)C2 ZINC000002280183 520641727 /nfs/dbraw/zinc/64/17/27/520641727.db2.gz WWSFBZLUMRJQDA-VIZSFHNOSA-N 1 0 374.545 4.038 40 30 FIEBRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OCC[N+](C)(C)CC(=O)OCc1ccccc1)C2 ZINC000002280180 520681973 /nfs/dbraw/zinc/68/19/73/520681973.db2.gz WWSFBZLUMRJQDA-SXWKCWPCSA-N 1 0 374.545 4.038 40 30 FIEBRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000104269565 521723542 /nfs/dbraw/zinc/72/35/42/521723542.db2.gz ZXMJHHNQOAEYKW-SOFUSGGRSA-N 1 0 361.485 4.055 40 30 FIEBRO N#CCc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000038849848 526484172 /nfs/dbraw/zinc/48/41/72/526484172.db2.gz YSNRGBIMYKMKRI-GOSISDBHSA-N 1 0 367.880 4.257 40 30 FIEBRO N#Cc1ccc2c(c1)CO[C@@]2(CCC[NH2+]CC1CC1)c1ccc(F)cc1 ZINC000098181654 570517132 /nfs/dbraw/zinc/51/71/32/570517132.db2.gz IJBLWRQTURZJLZ-QFIPXVFZSA-N 1 0 350.437 4.251 40 30 FIEBRO C=C(C)COc1ccccc1C[NH+]1CCC(O)(c2ccccc2OC)CC1 ZINC000012344783 571117956 /nfs/dbraw/zinc/11/79/56/571117956.db2.gz WVHWKTRNYGYNTD-UHFFFAOYSA-N 1 0 367.489 4.134 40 30 FIEBRO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000009063539 571302697 /nfs/dbraw/zinc/30/26/97/571302697.db2.gz XRVNRCYDIQHJDN-UHFFFAOYSA-N 1 0 368.452 4.241 40 30 FIEBRO C#CCOc1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000036612293 204606007 /nfs/dbraw/zinc/60/60/07/204606007.db2.gz KLOHLPHBDYJFKS-KTIUQTLCSA-N 1 0 353.506 4.402 40 30 FIEBRO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc1OC ZINC000022076673 263385125 /nfs/dbraw/zinc/38/51/25/263385125.db2.gz KOJAPZPTOAAVKW-AUUYWEPGSA-N 1 0 361.869 4.125 40 30 FIEBRO C=CCOc1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000224686569 519025821 /nfs/dbraw/zinc/02/58/21/519025821.db2.gz MRAHEZROUXMWIT-UHFFFAOYSA-N 1 0 364.489 4.167 40 30 FIEBRO C=CCSc1ccccc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000224506879 519078312 /nfs/dbraw/zinc/07/83/12/519078312.db2.gz XUSDEJJQNDKLJC-UHFFFAOYSA-N 1 0 366.530 4.491 40 30 FIEBRO C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@H](C)C[N@@H+]1C ZINC000034136803 560087475 /nfs/dbraw/zinc/08/74/75/560087475.db2.gz OSICWVVWEXKSBD-NDKINLCJSA-N 1 0 366.505 4.153 40 30 biogenic,in-vitro FIEBRO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000039772243 571024197 /nfs/dbraw/zinc/02/41/97/571024197.db2.gz QPINDVIMNILCRW-UHFFFAOYSA-N 1 0 368.452 4.241 40 30 FIEBRO Cc1cncc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c1 ZINC000585295186 571126657 /nfs/dbraw/zinc/12/66/57/571126657.db2.gz OYOMYRHXWWAQQC-NRFANRHFSA-N 1 0 370.460 4.132 40 30 FIEBRO C#CCOc1cccc(CN2CCc3[nH]c4ccc(OCC)cc4c3C2)c1 ZINC000019519901 571140759 /nfs/dbraw/zinc/14/07/59/571140759.db2.gz CCCOJGVHAAGXMF-UHFFFAOYSA-N 1 0 360.457 4.137 40 30 FIEBRO COc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1 ZINC000005576420 204216255 /nfs/dbraw/zinc/21/62/55/204216255.db2.gz FWWWUMRCYPIZSE-UHFFFAOYSA-N 1 0 361.465 4.061 40 30 FIEBRO N#Cc1cccc(C[N@H+]2CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)C2)c1 ZINC000035446675 204283856 /nfs/dbraw/zinc/28/38/56/204283856.db2.gz ZFGXOEPOUMVTHJ-HNNXBMFYSA-N 1 0 370.378 4.443 40 30 biogenic,in-vitro FIEBRO C=CCOc1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010338316 263364817 /nfs/dbraw/zinc/36/48/17/263364817.db2.gz WPAYRBABKMMUHO-UHFFFAOYSA-N 1 0 350.462 4.490 40 30 FIEBRO C[NH+](C)Cc1cc(C(=O)/C=C\c2ccc(Cl)cc2)cc(C[NH+](C)C)c1[O-] ZINC000031870592 571056001 /nfs/dbraw/zinc/05/60/01/571056001.db2.gz RMHPAPCELXPRMF-YFHOEESVSA-N 1 0 372.896 4.065 40 30 FIEBRO C=CC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000006855864 571104027 /nfs/dbraw/zinc/10/40/27/571104027.db2.gz YKDACTIKXNAZAR-UHFFFAOYSA-N 1 0 350.231 4.443 40 30 FIEBRO C=CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000006855848 571104338 /nfs/dbraw/zinc/10/43/38/571104338.db2.gz BCFUTVMMKNUQHN-UHFFFAOYSA-N 1 0 350.231 4.443 40 30 FIEBRO C[NH+](C)CCC(N=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1 ZINC000005888813 204230098 /nfs/dbraw/zinc/23/00/98/204230098.db2.gz SRFJSLGPYUBXOR-FOKLQQMPSA-N 1 0 357.326 4.150 40 30 FIEBRO CCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000002291674 520095811 /nfs/dbraw/zinc/09/58/11/520095811.db2.gz AJKXZFPSOIGUAC-NNMXDRDESA-N 1 0 368.582 4.418 40 30 FIEBRO C=C(C)Cn1nc(C)c(C[N@@H+]2CCC[C@](O)(c3ccc(F)cc3)CC2)c1C ZINC000012188843 571117632 /nfs/dbraw/zinc/11/76/32/571117632.db2.gz SXFBCWDZHKNLBJ-JOCHJYFZSA-N 1 0 371.500 4.089 40 30 FIEBRO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000009063210 571302479 /nfs/dbraw/zinc/30/24/79/571302479.db2.gz VHUCAUCBXVFUQP-UHFFFAOYSA-N 1 0 367.880 4.257 40 30 FIEBRO CN(C)c1ccc(/C=N/NCc2ccc(Cl)cc2)cc1Br ZINC000010118840 570813558 /nfs/dbraw/zinc/81/35/58/570813558.db2.gz RPLVLMQATJNXAO-RGVLZGJSSA-N 1 0 366.690 4.292 40 30 FIEBRO C#CCOc1ccccc1C[N@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccc(C)cc1)C2 ZINC000012345644 571118036 /nfs/dbraw/zinc/11/80/36/571118036.db2.gz KBYSACXUAHUKAW-RIKCKFAHSA-N 1 0 361.485 4.022 40 30 FIEBRO Cc1cc(NN=Cc2ccnc3ccccc23)c2cc3c(cc2[nH+]1)OCO3 ZINC000005552560 204214741 /nfs/dbraw/zinc/21/47/41/204214741.db2.gz CTQCNYFFHNAUQF-FOKLQQMPSA-N 1 0 356.385 4.266 40 30 FIEBRO C[C@H]1CCC[C@H](C)[NH+]1C[C@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000005554312 204214982 /nfs/dbraw/zinc/21/49/82/204214982.db2.gz IGMGKOIULCISEA-BZSNNMDCSA-N 1 0 364.489 4.060 40 30 FIEBRO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCCCC2)c1ccc(F)cc1 ZINC000027028142 206338677 /nfs/dbraw/zinc/33/86/77/206338677.db2.gz QGXSAKXHVBSNJJ-UHFFFAOYSA-N 1 0 367.419 4.330 40 30 FIEBRO C=CCOc1cccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000010335434 263365344 /nfs/dbraw/zinc/36/53/44/263365344.db2.gz ALWDVECJOXTOMI-UHFFFAOYSA-N 1 0 350.462 4.490 40 30 FIEBRO CCCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002291672 520096067 /nfs/dbraw/zinc/09/60/67/520096067.db2.gz AJKXZFPSOIGUAC-KNKQGSTJSA-N 1 0 368.582 4.418 40 30 FIEBRO CCCCc1c(O)c2ccccc2c(N=NC(=O)C[n+]2ccccc2)c1O ZINC000006379955 521259461 /nfs/dbraw/zinc/25/94/61/521259461.db2.gz IYQJGSBIERPPDE-UHFFFAOYSA-O 1 0 364.425 4.192 40 30 FIEBRO C[NH+](C)Cc1cc(C(=O)/C=C/c2ccccc2Cl)cc(C[NH+](C)C)c1[O-] ZINC000016958805 521890790 /nfs/dbraw/zinc/89/07/90/521890790.db2.gz WXFSZYUYVKUUNW-MDZDMXLPSA-N 1 0 372.896 4.065 40 30 FIEBRO N#Cc1ccc2c(c1)N(CCC[NH+]1CCC(O)CC1)c1ccccc1S2 ZINC000000538159 526691909 /nfs/dbraw/zinc/69/19/09/526691909.db2.gz LUALIOATIOESLM-UHFFFAOYSA-N 1 0 365.502 4.008 40 30 world FIEBRO Cc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294390 571127089 /nfs/dbraw/zinc/12/70/89/571127089.db2.gz DQQMIRKBWDEPTA-FQEVSTJZSA-N 1 0 359.433 4.330 40 30 FIEBRO C=CCc1cccc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1O ZINC000019016133 571140362 /nfs/dbraw/zinc/14/03/62/571140362.db2.gz KJRKDVBDXXKMMC-TYABSZSSSA-N 1 0 367.464 4.274 40 30 FIEBRO Cc1ccc(C(=O)C(C)[N+](=O)[C@@H](C(=NO)c2ccccc2)C(C)C)cc1 ZINC000103179088 209494882 /nfs/dbraw/zinc/49/48/82/209494882.db2.gz CEKVOXZARPUXSF-RZEHKRKFSA-N 1 0 352.434 4.052 40 30 FIEBRO O=C(C[C@@H]1CCCC[C@H]1O)NC[C@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000330263378 567969516 /nfs/dbraw/zinc/96/95/16/567969516.db2.gz WKQSWGVYBWSDIJ-QHAWAJNXSA-N 1 0 358.526 4.186 40 30 FIEBRO CC(=[NH+][N-]c1ccccc1C(F)(F)F)c1ccc(N2CCOCC2)cc1 ZINC000006368106 570646895 /nfs/dbraw/zinc/64/68/95/570646895.db2.gz XOTRPMMUKKMFJU-OEAKJJBVSA-N 1 0 363.383 4.378 40 30 FIEBRO C=CCOc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000030940546 571151010 /nfs/dbraw/zinc/15/10/10/571151010.db2.gz HOJMRDDPUPFGCS-GOSISDBHSA-N 1 0 368.452 4.241 40 30 FIEBRO C[N@@H+]1CCc2nc(Cl)c(C#N)c(-c3ccccc3Br)c2C1 ZINC000096511131 209154435 /nfs/dbraw/zinc/15/44/35/209154435.db2.gz ZXEAEZHIDOYDDN-UHFFFAOYSA-N 1 0 362.658 4.024 40 30 FIEBRO C[NH+](C)Cc1cc(C(=O)/C=C\c2ccccc2Cl)cc(C[NH+](C)C)c1[O-] ZINC000031870594 263392240 /nfs/dbraw/zinc/39/22/40/263392240.db2.gz WXFSZYUYVKUUNW-KTKRTIGZSA-N 1 0 372.896 4.065 40 30 FIEBRO C=CCOC(C(=O)OCC[NH+](CC)CC)(c1ccccc1)c1ccccc1 ZINC000001608964 518981538 /nfs/dbraw/zinc/98/15/38/518981538.db2.gz KLIQZWSDUMIHHY-UHFFFAOYSA-N 1 0 367.489 4.018 40 30 FIEBRO CCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002291671 520095234 /nfs/dbraw/zinc/09/52/34/520095234.db2.gz AJKXZFPSOIGUAC-DXIQSLLYSA-N 1 0 368.582 4.418 40 30 FIEBRO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000003865302 571101909 /nfs/dbraw/zinc/10/19/09/571101909.db2.gz DJXJCBXVPWDVMI-HSZRJFAPSA-N 1 0 365.517 4.110 40 30 FIEBRO C=C(C)COc1cccc(C[NH+]2CCC(O)(c3ccccc3OC)CC2)c1 ZINC000012344840 571118012 /nfs/dbraw/zinc/11/80/12/571118012.db2.gz KBEQRWJSZBMMMZ-UHFFFAOYSA-N 1 0 367.489 4.134 40 30 FIEBRO O=C(Nc1ccccc1Cl)c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000859286 209379130 /nfs/dbraw/zinc/37/91/30/209379130.db2.gz LFAMNUIZKLCGFI-UHFFFAOYSA-O 1 0 368.800 4.220 40 30 FIEBRO CCCCCCCCCCCCCC[n+]1cccc(S(N)(=O)=O)c1 ZINC000104177685 209259499 /nfs/dbraw/zinc/25/94/99/209259499.db2.gz ASMMOPYQMNQYOA-UHFFFAOYSA-N 1 0 355.568 4.323 40 30 FIEBRO Cc1cc(NN=Cc2ccnc3ccccc23)c2cc3c(cc2[nH+]1)OCO3 ZINC000031769280 208015834 /nfs/dbraw/zinc/01/58/34/208015834.db2.gz CTQCNYFFHNAUQF-KSEXSDGBSA-N 1 0 356.385 4.266 40 30 FIEBRO O=C(C[N+]1(CCc2ccccc2)CCOCC1)c1ccc2ccccc2c1 ZINC000001668881 263144313 /nfs/dbraw/zinc/14/43/13/263144313.db2.gz UQKKRFCPKAUMBT-UHFFFAOYSA-N 1 0 360.477 4.112 40 30 FIEBRO COc1cc(C=NNc2cc(C)[nH+]c3ccc(C)cc23)cc(OC)c1OC ZINC000005006959 570675018 /nfs/dbraw/zinc/67/50/18/570675018.db2.gz XKPFVMRTAOQUFG-WSDLNYQXSA-N 1 0 365.433 4.323 40 30 FIEBRO C=CCOc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000006856068 570787073 /nfs/dbraw/zinc/78/70/73/570787073.db2.gz CKAYZOGJWKGKDV-UHFFFAOYSA-N 1 0 361.829 4.015 40 30 FIEBRO C[NH+](C)CCCNc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1 ZINC000243961449 209366102 /nfs/dbraw/zinc/36/61/02/209366102.db2.gz SARVXPUMRSHSPQ-UHFFFAOYSA-N 1 0 372.476 4.122 40 30 FIEBRO C=CCOc1c(Cl)cc(C[NH2+]CCc2ccc(OC)cc2)cc1OC ZINC000008474308 206730997 /nfs/dbraw/zinc/73/09/97/206730997.db2.gz XWLBYJOFDJZPCK-UHFFFAOYSA-N 1 0 361.869 4.254 40 30 FIEBRO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccc(C)cc3)CC2)c1 ZINC000039744068 263399450 /nfs/dbraw/zinc/39/94/50/263399450.db2.gz IWMUBNDHEYISOX-UHFFFAOYSA-N 1 0 364.489 4.411 40 30 FIEBRO C=C(C)COc1ccccc1C[NH+]1CCC(c2[nH]nc3ncccc32)CC1 ZINC000012143432 518621129 /nfs/dbraw/zinc/62/11/29/518621129.db2.gz ZGXWEQRZFSDYJP-UHFFFAOYSA-N 1 0 362.477 4.292 40 30 FIEBRO C=CCOc1ccc(NC(=S)NCCC[N@H+]2CCCC[C@@H]2CC)cc1 ZINC000225583385 519039343 /nfs/dbraw/zinc/03/93/43/519039343.db2.gz CHXQEMYRVLHPHY-SFHVURJKSA-N 1 0 361.555 4.192 40 30 FIEBRO C=CCOc1c(C[NH+]2CCC(O)(c3ccc(C)cc3)CC2)cccc1OC ZINC000012344863 571118042 /nfs/dbraw/zinc/11/80/42/571118042.db2.gz NLQVTLFEEUJNHX-UHFFFAOYSA-N 1 0 367.489 4.052 40 30 FIEBRO CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1ccccc1C#N ZINC000028564706 1088934079 /nfs/dbraw/zinc/93/40/79/1088934079.db2.gz WJNQZXPCJCLCNG-JOCHJYFZSA-N 1 0 374.484 4.062 40 30 FIEBRO Cc1ccc(-c2c[n+](CC(=O)c3ccc(F)cc3)c3n2CCCCC3)cc1 ZINC000027526019 209778999 /nfs/dbraw/zinc/77/89/99/209778999.db2.gz PVLAXAGSCWCWGN-UHFFFAOYSA-N 1 0 363.456 4.499 40 30 FIEBRO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc2ccccc21 ZINC000008254568 291079551 /nfs/dbraw/zinc/07/95/51/291079551.db2.gz VMNILKTXWBZSRB-RYQLBKOJSA-N 1 0 351.519 4.023 40 30 biogenic,in-vitro FIEBRO CCCCCCCCN(CCO)CC[N@H+](CCO)CCCCCCCC ZINC000100925695 222257984 /nfs/dbraw/zinc/25/79/84/222257984.db2.gz FCHOFEOOSFOXJW-UHFFFAOYSA-N 1 0 372.638 4.296 40 30 FIEBRO C=CCOc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1 ZINC000031525061 263391888 /nfs/dbraw/zinc/39/18/88/263391888.db2.gz RTVYOFUPJATRJA-UHFFFAOYSA-N 1 0 364.489 4.167 40 30 FIEBRO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2)CC1 ZINC000005006155 570617467 /nfs/dbraw/zinc/61/74/67/570617467.db2.gz JPXKNQOZZCLFNF-RCCKNPSSSA-N 1 0 372.310 4.342 40 30 FIEBRO C[NH+](C)Cc1cc(C(=O)/C=C/c2ccc(Cl)cc2)cc(C[NH+](C)C)c1[O-] ZINC000016958804 570864139 /nfs/dbraw/zinc/86/41/39/570864139.db2.gz RMHPAPCELXPRMF-JXMROGBWSA-N 1 0 372.896 4.065 40 30 FIEBRO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)c1 ZINC000039771938 571024076 /nfs/dbraw/zinc/02/40/76/571024076.db2.gz RFMQOBIZDGXPLO-UHFFFAOYSA-N 1 0 364.489 4.411 40 30 FIEBRO C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NC1CCC1)C2 ZINC000049171842 209333776 /nfs/dbraw/zinc/33/37/76/209333776.db2.gz NPTZLKSANVHTHB-PMACEKPBSA-N 1 0 365.521 4.098 40 30 biogenic,in-vitro FIEBRO COc1ccc(I)c(/C=N\C2CCCCC2)c1C ZINC000104218162 209260234 /nfs/dbraw/zinc/26/02/34/209260234.db2.gz CVCNAWUXFANGIJ-YVLHZVERSA-N 1 0 357.235 4.360 40 30 FIEBRO Cc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)o1 ZINC000012462502 207381416 /nfs/dbraw/zinc/38/14/16/207381416.db2.gz PTTFBJMAXQDBBB-JLPGSUDCSA-N 1 0 357.457 4.310 40 30 FIEBRO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(OC)c(Cl)c3)cc2)CC1 ZINC000000904028 132251816 /nfs/dbraw/zinc/25/18/16/132251816.db2.gz WABMUCLGTSVDGE-PXLXIMEGSA-N 1 0 357.885 4.241 40 30 FIEBRO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)cc1OC ZINC000022076671 263385207 /nfs/dbraw/zinc/38/52/07/263385207.db2.gz KOJAPZPTOAAVKW-IFXJQAMLSA-N 1 0 361.869 4.125 40 30 FIEBRO O=C(C[n+]1cccc(Br)c1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000002570359 570525316 /nfs/dbraw/zinc/52/53/16/570525316.db2.gz XSIPQEZEBXDXFG-UHFFFAOYSA-N 1 0 365.250 4.191 40 30 FIEBRO CC(C)(C)c1nc(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cs1 ZINC000329109364 570565957 /nfs/dbraw/zinc/56/59/57/570565957.db2.gz FVOQOXNOXPQXMD-UHFFFAOYSA-N 1 0 358.511 4.057 40 30 FIEBRO N#Cc1cc(N)ccc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000143809239 132251904 /nfs/dbraw/zinc/25/19/04/132251904.db2.gz QDYSHYDVLOGWCC-UHFFFAOYSA-N 1 0 368.484 4.052 40 30 FIEBRO Cc1c(C)c(N2CCCC2)ccc1/C=[NH+]/OCc1cccc([N+](=O)[O-])c1 ZINC000408590122 570567814 /nfs/dbraw/zinc/56/78/14/570567814.db2.gz GEUUAVZNAUGWGF-FYJGNVAPSA-N 1 0 353.422 4.363 40 30 FIEBRO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294392 571126634 /nfs/dbraw/zinc/12/66/34/571126634.db2.gz DQQMIRKBWDEPTA-HXUWFJFHSA-N 1 0 359.433 4.330 40 30 FIEBRO CC[N@@H+]1CC[C@](O)(/C=C\c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000008652723 207240926 /nfs/dbraw/zinc/24/09/26/207240926.db2.gz ZXMJHHNQOAEYKW-WZKBOYQBSA-N 1 0 361.485 4.055 40 30 FIEBRO CN(C)CC[N@H+](C)CC(C)(C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000023477934 570964498 /nfs/dbraw/zinc/96/44/98/570964498.db2.gz MHGBXBZZDKXTGI-CLFYSBASSA-N 1 0 357.325 4.095 40 30 FIEBRO N#CC1(c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccccc4)C3)cc2)CC1 ZINC000225901801 571078884 /nfs/dbraw/zinc/07/88/84/571078884.db2.gz XJCHZVXQWCPHCQ-IBGZPJMESA-N 1 0 359.473 4.092 40 30 FIEBRO CC[NH+](CC)CCOc1ccccc1O/C(=C\c1ccccc1)C(C)=O ZINC000038190936 571310704 /nfs/dbraw/zinc/31/07/04/571310704.db2.gz RQLBJLHRLMDUGQ-XLNRJJMWSA-N 1 0 353.462 4.416 40 30 FIEBRO C=CCOc1c(Br)cc(C[NH2+]C2CCCCC2)cc1OC ZINC000008470074 210134466 /nfs/dbraw/zinc/13/44/66/210134466.db2.gz OQASKAPCCNBQGQ-UHFFFAOYSA-N 1 0 354.288 4.445 40 30 FIEBRO C=CCOc1c(Br)cc(C[NH2+]Cc2ccccc2)cc1OC ZINC000008470099 519001328 /nfs/dbraw/zinc/00/13/28/519001328.db2.gz CUJNCQYBIHLBIV-UHFFFAOYSA-N 1 0 362.267 4.312 40 30 FIEBRO C=CC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1C(F)(F)F)C2 ZINC000004887886 570672753 /nfs/dbraw/zinc/67/27/53/570672753.db2.gz WPBRIIFXOWZNSD-GOOCMWNKSA-N 1 0 367.415 4.398 40 30 FIEBRO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)[C@H](O)c2ccccc2)cc1OC ZINC000022076676 263385402 /nfs/dbraw/zinc/38/54/02/263385402.db2.gz KOJAPZPTOAAVKW-KUHUBIRLSA-N 1 0 361.869 4.125 40 30 FIEBRO CCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000002291673 520096305 /nfs/dbraw/zinc/09/63/05/520096305.db2.gz AJKXZFPSOIGUAC-CNNODRBYSA-N 1 0 368.582 4.418 40 30 FIEBRO N#CCc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)cc1 ZINC000038849849 526484421 /nfs/dbraw/zinc/48/44/21/526484421.db2.gz YSNRGBIMYKMKRI-SFHVURJKSA-N 1 0 367.880 4.257 40 30 FIEBRO COc1ccc(C=NNc2cc(C)[nH+]c3ccc(OC)cc23)c(OC)c1 ZINC000005007002 570675095 /nfs/dbraw/zinc/67/50/95/570675095.db2.gz LEHNGCPHFSETMC-CIAFOILYSA-N 1 0 351.406 4.015 40 30 FIEBRO N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000027992954 571337454 /nfs/dbraw/zinc/33/74/54/571337454.db2.gz XVUMGJLEIMIVQA-HNNXBMFYSA-N 1 0 352.394 4.038 40 30 FIEBRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2 ZINC000004350137 520685018 /nfs/dbraw/zinc/68/50/18/520685018.db2.gz KYWMVDGDOMBOTE-LRXVAGHRSA-N 1 0 366.566 4.170 40 30 FIEBRO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc2c(c1)CCCC2 ZINC000027299972 527194021 /nfs/dbraw/zinc/19/40/21/527194021.db2.gz JZNWIAHXQHPROO-UHFFFAOYSA-N 1 0 357.477 4.151 40 30 FIEBRO Cc1cccnc1C[N@@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585295267 570507109 /nfs/dbraw/zinc/50/71/09/570507109.db2.gz SFJTUJCKLOVAEL-NRFANRHFSA-N 1 0 370.460 4.132 40 30 FIEBRO C[N+](C)(CC(=O)Nc1ccc(Cl)cc1)Cc1ccc2c(c1)CCCC2 ZINC000001555876 210359876 /nfs/dbraw/zinc/35/98/76/210359876.db2.gz NOTDOSXSOGOETQ-UHFFFAOYSA-O 1 0 357.905 4.434 40 30 FIEBRO O=C(C[C@@H]1CCCC[C@H]1O)NC[C@@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000330263377 567969352 /nfs/dbraw/zinc/96/93/52/567969352.db2.gz WKQSWGVYBWSDIJ-PCCBWWKXSA-N 1 0 358.526 4.186 40 30 FIEBRO C[NH+](C)CCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118929824 570560443 /nfs/dbraw/zinc/56/04/43/570560443.db2.gz OSDVWUHVWYZUJP-STPXIVCJSA-N 1 0 371.565 4.367 40 30 FIEBRO N#Cc1nc(-c2ccco2)oc1NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000027992948 571337451 /nfs/dbraw/zinc/33/74/51/571337451.db2.gz XVUMGJLEIMIVQA-OAHLLOKOSA-N 1 0 352.394 4.038 40 30 FIEBRO Cn1c(-c2ccc(Br)cc2)c[nH+]c1NCc1ccc(C#N)cc1 ZINC000000819080 219325524 /nfs/dbraw/zinc/32/55/24/219325524.db2.gz ZIEHVYCTMPLWJW-UHFFFAOYSA-N 1 0 367.250 4.333 40 30 FIEBRO N#CCc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)cc1 ZINC000038849844 526484539 /nfs/dbraw/zinc/48/45/39/526484539.db2.gz WGUMLPGAYNSDQW-SFHVURJKSA-N 1 0 367.880 4.257 40 30 FIEBRO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000039762005 571023459 /nfs/dbraw/zinc/02/34/59/571023459.db2.gz RXCQKHMJRDKSQX-UHFFFAOYSA-N 1 0 368.452 4.241 40 30 FIEBRO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)cc1 ZINC000039762958 571023648 /nfs/dbraw/zinc/02/36/48/571023648.db2.gz AKIKLWQGVMCFEG-UHFFFAOYSA-N 1 0 364.489 4.411 40 30 FIEBRO C[N@H+](CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C1CC1 ZINC000091351794 571319015 /nfs/dbraw/zinc/31/90/15/571319015.db2.gz WIOPBHBPZBWTAL-QFIPXVFZSA-N 1 0 350.437 4.346 40 30 FIEBRO C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccs1 ZINC000019682422 211245612 /nfs/dbraw/zinc/24/56/12/211245612.db2.gz JMGACQFWLUTIBU-KQWNVCNZSA-N 1 0 359.498 4.470 40 30 FIEBRO Oc1ccccc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019682370 211244190 /nfs/dbraw/zinc/24/41/90/211244190.db2.gz ADUBFULRLIEADB-UQQQWYQISA-N 1 0 369.468 4.114 40 30 FIEBRO N#CC1(c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4)C3)cc2)CC1 ZINC000225901783 571078805 /nfs/dbraw/zinc/07/88/05/571078805.db2.gz XJCHZVXQWCPHCQ-LJQANCHMSA-N 1 0 359.473 4.092 40 30 FIEBRO C=C(C)C(C)(C)CC(=O)c1cn(CCN2CCOCC2)c2ccccc12 ZINC000299817200 571107959 /nfs/dbraw/zinc/10/79/59/571107959.db2.gz LORODOQLOVWDSW-UHFFFAOYSA-N 1 0 354.494 4.149 40 30 in-vitro FIEBRO C[C@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc(/N=C/c2ccccc2)cc1 ZINC000003896351 571292810 /nfs/dbraw/zinc/29/28/10/571292810.db2.gz DCAKOVFISXHORD-GQXKJJIJSA-N 1 0 366.505 4.440 40 30 FIEBRO CN(C)CC[N@H+](C)CC(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000019364926 211219018 /nfs/dbraw/zinc/21/90/18/211219018.db2.gz MHGBXBZZDKXTGI-VQHVLOKHSA-N 1 0 357.325 4.095 40 30 FIEBRO CC[NH+](CC)CCOc1ccccc1O/C(=C/c1ccccc1)C(C)=O ZINC000000538552 520701010 /nfs/dbraw/zinc/70/10/10/520701010.db2.gz RQLBJLHRLMDUGQ-OQKWZONESA-N 1 0 353.462 4.416 40 30 in-man FIEBRO Cc1ccc(-c2c[n+](CC(=O)c3ccc4c(c3)CCCC4)c3n2CCC3)cc1 ZINC000027300400 525712208 /nfs/dbraw/zinc/71/22/08/525712208.db2.gz MPTWVWBZKXSOMV-UHFFFAOYSA-N 1 0 371.504 4.459 40 30 FIEBRO O=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccc(F)cc1 ZINC000002557649 527195764 /nfs/dbraw/zinc/19/57/64/527195764.db2.gz CDXQOOASFOGMFZ-UHFFFAOYSA-N 1 0 359.424 4.263 40 30 FIEBRO N#Cc1ccc2[nH]c([C@H]3CC[N@@H+](Cc4ccc(C(F)(F)F)cc4)C3)nc2c1 ZINC000035446867 560079207 /nfs/dbraw/zinc/07/92/07/560079207.db2.gz CYTQXYLHLAYSKD-HNNXBMFYSA-N 1 0 370.378 4.443 40 30 biogenic,in-vitro FIEBRO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)nc1 ZINC000585294478 571126521 /nfs/dbraw/zinc/12/65/21/571126521.db2.gz GFLZMEMEVFOUSY-OAQYLSRUSA-N 1 0 370.460 4.132 40 30 FIEBRO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585294041 571127135 /nfs/dbraw/zinc/12/71/35/571127135.db2.gz MXKDJEKHWBZOPG-OAQYLSRUSA-N 1 0 370.460 4.132 40 30 FIEBRO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000009063296 571302597 /nfs/dbraw/zinc/30/25/97/571302597.db2.gz IRCOYGCMSRXEIE-UHFFFAOYSA-N 1 0 367.880 4.257 40 30 FIEBRO C[NH+](C)CCC(N=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1 ZINC000016953424 211173889 /nfs/dbraw/zinc/17/38/89/211173889.db2.gz SRFJSLGPYUBXOR-KSEXSDGBSA-N 1 0 357.326 4.150 40 30 FIEBRO N#Cc1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(N)c1 ZINC000225497877 132284867 /nfs/dbraw/zinc/28/48/67/132284867.db2.gz IUTHOUOLONWNTF-UHFFFAOYSA-N 1 0 368.484 4.052 40 30 FIEBRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2 ZINC000004823942 520682376 /nfs/dbraw/zinc/68/23/76/520682376.db2.gz KYWMVDGDOMBOTE-LQBOVUBWSA-N 1 0 366.566 4.170 40 30 FIEBRO Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cc[nH+]cc1 ZINC000409098726 570723639 /nfs/dbraw/zinc/72/36/39/570723639.db2.gz OYMKXRSUOUWBJM-YSURURNPSA-N 1 0 359.355 4.349 40 30 FIEBRO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)c1 ZINC000009063073 571302483 /nfs/dbraw/zinc/30/24/83/571302483.db2.gz VPHJBQFKCUSVOP-UHFFFAOYSA-N 1 0 364.489 4.411 40 30 FIEBRO N#Cc1cccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c1 ZINC000225904224 571338937 /nfs/dbraw/zinc/33/89/37/571338937.db2.gz ZYACBEZCUWSCRW-KRWDZBQOSA-N 1 0 353.853 4.062 40 30 FIEBRO N#Cc1ccc(C[N@H+]2CC[C@H](c3nnc(-c4ccc(Cl)cc4)o3)C2)cc1 ZINC000049169403 221020842 /nfs/dbraw/zinc/02/08/42/221020842.db2.gz ABFCIAZWIWSORP-KRWDZBQOSA-N 1 0 364.836 4.251 40 30 biogenic,in-vitro FIEBRO C[N@@H+]1CCc2nc(Cl)c(C#N)c(-c3ccc(Br)cc3)c2C1 ZINC000096511130 222122572 /nfs/dbraw/zinc/12/25/72/222122572.db2.gz JQAQMYNQTVGESK-UHFFFAOYSA-N 1 0 362.658 4.024 40 30 FIEBRO CC(C)[C@H](C(=NO)c1ccccc1)[N+](=O)C(C)C(=O)c1ccc(Cl)cc1 ZINC000013098333 518473993 /nfs/dbraw/zinc/47/39/93/518473993.db2.gz SEHSBGHLWFGTRX-SKECTWFPSA-N 1 0 372.852 4.397 40 30 FIEBRO C#CC[NH2+]C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3)o2)C[C@H]1C(C)C ZINC000030882843 560089678 /nfs/dbraw/zinc/08/96/78/560089678.db2.gz WYWXEXOYHJHNAA-ACRUOGEOSA-N 1 0 363.505 4.357 40 30 biogenic,in-vitro FIEBRO Cc1cc(N2CCCC2)c(C)cc1/C=[NH+]/OCc1cccc([N+](=O)[O-])c1 ZINC000408595037 570575468 /nfs/dbraw/zinc/57/54/68/570575468.db2.gz VKDQHRSSYNOXDY-FYJGNVAPSA-N 1 0 353.422 4.363 40 30 FIEBRO C=CCOc1cccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000039766776 571023694 /nfs/dbraw/zinc/02/36/94/571023694.db2.gz PTMPETDEJHKDAL-UHFFFAOYSA-N 1 0 350.462 4.102 40 30 FIEBRO C=CCOc1cccc(NC(=S)NCCC[N@H+]2CCCC[C@H]2CC)c1 ZINC000260739999 571121701 /nfs/dbraw/zinc/12/17/01/571121701.db2.gz RLSGIBUQZIHJST-GOSISDBHSA-N 1 0 361.555 4.192 40 30 FIEBRO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009062846 571302340 /nfs/dbraw/zinc/30/23/40/571302340.db2.gz CKAIDBDIIJVWSO-UHFFFAOYSA-N 1 0 350.462 4.102 40 30 FIEBRO C[NH+](C)Cc1cc(C(=O)/C=C/c2cccc(Cl)c2)cc(C[NH+](C)C)c1[O-] ZINC000016958868 220197950 /nfs/dbraw/zinc/19/79/50/220197950.db2.gz UJJOHVTVDSYXAP-CMDGGOBGSA-N 1 0 372.896 4.065 40 30 FIEBRO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccccc1O ZINC000019791117 220295264 /nfs/dbraw/zinc/29/52/64/220295264.db2.gz ZITRVRHEEJBNHL-MOHJPFBDSA-N 1 0 359.473 4.087 40 30 FIEBRO C[N@@H+]1CCc2nc(Cl)c(C#N)c(-c3cccc(Br)c3)c2C1 ZINC000096511133 222122141 /nfs/dbraw/zinc/12/21/41/222122141.db2.gz BMEPDHJRBMELRH-UHFFFAOYSA-N 1 0 362.658 4.024 40 30 FIEBRO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)[C@H](O)c2ccccc2)cc1OC ZINC000022076674 263385539 /nfs/dbraw/zinc/38/55/39/263385539.db2.gz KOJAPZPTOAAVKW-LIRRHRJNSA-N 1 0 361.869 4.125 40 30 FIEBRO C=CCSc1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224792563 519077981 /nfs/dbraw/zinc/07/79/81/519077981.db2.gz IROYVRWXAQIDIZ-UHFFFAOYSA-N 1 0 366.530 4.491 40 30 FIEBRO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3ccc(C)cc3)CC2)cc1 ZINC000009063168 571302487 /nfs/dbraw/zinc/30/24/87/571302487.db2.gz OGYANAZWKPHVCF-UHFFFAOYSA-N 1 0 364.489 4.411 40 30 FIEBRO C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1ccccc1 ZINC000019682361 220286147 /nfs/dbraw/zinc/28/61/47/220286147.db2.gz JGAYKEAZJXUZJD-BWAHOGKJSA-N 1 0 353.469 4.408 40 30 FIEBRO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000039754973 263399161 /nfs/dbraw/zinc/39/91/61/263399161.db2.gz FIIXITFRPGPWNV-UHFFFAOYSA-N 1 0 367.880 4.257 40 30 FIEBRO CC(C)[C@@H](C(=NO)c1ccccc1)[N+](=O)C(C)C(=O)c1ccc(Cl)cc1 ZINC000013098332 518473372 /nfs/dbraw/zinc/47/33/72/518473372.db2.gz SEHSBGHLWFGTRX-PQQOVNPBSA-N 1 0 372.852 4.397 40 30 FIEBRO CCCCCCCC[C@H](C)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000104101700 520048360 /nfs/dbraw/zinc/04/83/60/520048360.db2.gz PXBSDPLTIJHXDL-INIZCTEOSA-N 1 0 350.459 4.480 40 30 FIEBRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000005765420 521723685 /nfs/dbraw/zinc/72/36/85/521723685.db2.gz ZXMJHHNQOAEYKW-LCFJVVSLSA-N 1 0 361.485 4.055 40 30 FIEBRO N#CCc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)cc1 ZINC000038849845 526483790 /nfs/dbraw/zinc/48/37/90/526483790.db2.gz WGUMLPGAYNSDQW-GOSISDBHSA-N 1 0 367.880 4.257 40 30 FIEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCC(N)=O)c(OCC)c1 ZINC000105342696 570777248 /nfs/dbraw/zinc/77/72/48/570777248.db2.gz HXMHRIDVWAIORO-UHFFFAOYSA-N 1 0 370.921 4.053 40 30 FIEBRO C=CCOc1ccc(NC(=S)NCCC[N@H+]2CCCC[C@H]2CC)cc1 ZINC000260732876 571121727 /nfs/dbraw/zinc/12/17/27/571121727.db2.gz CHXQEMYRVLHPHY-GOSISDBHSA-N 1 0 361.555 4.192 40 30 FIEBRO Cc1cncc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c1 ZINC000585295187 571125883 /nfs/dbraw/zinc/12/58/83/571125883.db2.gz OYOMYRHXWWAQQC-OAQYLSRUSA-N 1 0 370.460 4.132 40 30 FIEBRO C=CCOc1cccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)c1 ZINC000030940720 571151044 /nfs/dbraw/zinc/15/10/44/571151044.db2.gz OWZTWINCSCBVPJ-SFHVURJKSA-N 1 0 368.452 4.241 40 30 FIEBRO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2 ZINC000001809585 520642366 /nfs/dbraw/zinc/64/23/66/520642366.db2.gz KYWMVDGDOMBOTE-JUXOCIIHSA-N 1 0 366.566 4.170 40 30 FIEBRO Cc1cccnc1C[N@@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585295268 570507070 /nfs/dbraw/zinc/50/70/70/570507070.db2.gz SFJTUJCKLOVAEL-OAQYLSRUSA-N 1 0 370.460 4.132 40 30 FIEBRO Cc1[nH]c2ccccc2c1[C@@H](O)C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000013998273 220101755 /nfs/dbraw/zinc/10/17/55/220101755.db2.gz NBAIFTOLQMTALV-NRFANRHFSA-N 1 0 359.473 4.067 40 30 FIEBRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[N+](C)(C)CC(=O)OCc1ccccc1)C2 ZINC000002280182 520685634 /nfs/dbraw/zinc/68/56/34/520685634.db2.gz WWSFBZLUMRJQDA-MIZPHKNDSA-N 1 0 374.545 4.038 40 30 FIEBRO CC[N@@H+]1CC[C@](O)(/C=C\c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000104269561 521723897 /nfs/dbraw/zinc/72/38/97/521723897.db2.gz ZXMJHHNQOAEYKW-JDUDBTKUSA-N 1 0 361.485 4.055 40 30 FIEBRO C[NH+](C)CCCNc1nc(Nc2ccccc2C#N)cc(-c2ccccc2)n1 ZINC000244045345 570610423 /nfs/dbraw/zinc/61/04/23/570610423.db2.gz SYYGYCNENSKNTC-UHFFFAOYSA-N 1 0 372.476 4.122 40 30 FIEBRO C[NH+](C)Cc1cc(C(=O)/C=C\c2cccc(Cl)c2)cc(C[NH+](C)C)c1[O-] ZINC000005822394 570636700 /nfs/dbraw/zinc/63/67/00/570636700.db2.gz UJJOHVTVDSYXAP-HJWRWDBZSA-N 1 0 372.896 4.065 40 30 FIEBRO C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000011612352 570806179 /nfs/dbraw/zinc/80/61/79/570806179.db2.gz IGMGKOIULCISEA-OKZBNKHCSA-N 1 0 364.489 4.060 40 30 FIEBRO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000003865303 571101860 /nfs/dbraw/zinc/10/18/60/571101860.db2.gz DJXJCBXVPWDVMI-QHCPKHFHSA-N 1 0 365.517 4.110 40 30 FIEBRO C=CCOc1cccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)c1 ZINC000030940717 571151106 /nfs/dbraw/zinc/15/11/06/571151106.db2.gz OWZTWINCSCBVPJ-GOSISDBHSA-N 1 0 368.452 4.241 40 30 FIEBRO CCCN1Cc2cc3c(C)nn(-c4ccccc4)c3nc2S/C1=N\C ZINC000257275150 571156897 /nfs/dbraw/zinc/15/68/97/571156897.db2.gz NOBWVCFTMZHYDP-VXPUYCOJSA-N 1 0 351.479 4.032 40 30 FIEBRO C=CCC(C(=O)NCC[NH+](CC)CC)(c1ccccc1)c1ccccc1 ZINC000001608634 219412462 /nfs/dbraw/zinc/41/24/62/219412462.db2.gz IDDHJZYVCIJWGP-UHFFFAOYSA-N 1 0 350.506 4.007 40 30 FIEBRO C#CCOc1ccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000036612294 220821455 /nfs/dbraw/zinc/82/14/55/220821455.db2.gz KLOHLPHBDYJFKS-DISFUBAWSA-N 1 0 353.506 4.402 40 30 FIEBRO C=CCOc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000030940549 263391147 /nfs/dbraw/zinc/39/11/47/263391147.db2.gz HOJMRDDPUPFGCS-SFHVURJKSA-N 1 0 368.452 4.241 40 30 FIEBRO C=CCOc1ccc(NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)cc1 ZINC000039750621 263399304 /nfs/dbraw/zinc/39/93/04/263399304.db2.gz VJMSVWHFSNXOCS-UHFFFAOYSA-N 1 0 364.489 4.411 40 30 FIEBRO C=CCSc1ccccc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224628211 519077509 /nfs/dbraw/zinc/07/75/09/519077509.db2.gz BNXDMEAPTSYIMF-UHFFFAOYSA-N 1 0 366.530 4.491 40 30 FIEBRO C[NH+](C)CCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004706237 570602306 /nfs/dbraw/zinc/60/23/06/570602306.db2.gz OSDVWUHVWYZUJP-IGJOJHROSA-N 1 0 371.565 4.367 40 30 FIEBRO CC1(C)Cc2c(C#N)c(NC=NCc3ccccc3)sc2C(C)(C)[NH2+]1 ZINC000006050279 570640590 /nfs/dbraw/zinc/64/05/90/570640590.db2.gz AMRYZRZGAPKFJC-UHFFFAOYSA-N 1 0 352.507 4.420 40 30 FIEBRO C=C(C)COc1cccc(C[NH+]2CCC(c3[nH]nc4ncccc43)CC2)c1 ZINC000012219407 571117581 /nfs/dbraw/zinc/11/75/81/571117581.db2.gz NZROGCVKKKDMNT-UHFFFAOYSA-N 1 0 362.477 4.292 40 30 FIEBRO C=CCOc1c(C[NH+]2CCC(O)(c3cccc(C)c3)CC2)cccc1OC ZINC000012344858 571118033 /nfs/dbraw/zinc/11/80/33/571118033.db2.gz HBKXAUPUECIYHT-UHFFFAOYSA-N 1 0 367.489 4.052 40 30 FIEBRO Cc1[nH]c2ccccc2c1[C@H](O)C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000013998276 220101202 /nfs/dbraw/zinc/10/12/02/220101202.db2.gz NBAIFTOLQMTALV-OAQYLSRUSA-N 1 0 359.473 4.067 40 30 FIEBRO Cc1cc(N2CCCCC2)ccc1/C=[NH+]/OCc1cccc([N+](=O)[O-])c1 ZINC000408593051 570573517 /nfs/dbraw/zinc/57/35/17/570573517.db2.gz OMJASXNBFSBNFC-KGENOOAVSA-N 1 0 353.422 4.444 40 30 FIEBRO COc1ccc(C(=O)C[n+]2ccc(Cc3ccc(Cl)cc3)cc2)cc1 ZINC000002684344 570883222 /nfs/dbraw/zinc/88/32/22/570883222.db2.gz OCNHEOCVMFDHBD-UHFFFAOYSA-N 1 0 352.841 4.110 40 30 FIEBRO C=C(C)Cn1nc(C)c(C[N@@H+]2CCC[C@@](O)(c3ccc(F)cc3)CC2)c1C ZINC000012188842 571117627 /nfs/dbraw/zinc/11/76/27/571117627.db2.gz SXFBCWDZHKNLBJ-QFIPXVFZSA-N 1 0 371.500 4.089 40 30 FIEBRO Cc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585294040 571126577 /nfs/dbraw/zinc/12/65/77/571126577.db2.gz MXKDJEKHWBZOPG-NRFANRHFSA-N 1 0 370.460 4.132 40 30 FIEBRO CCCCCCC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1 ZINC000102568124 222300362 /nfs/dbraw/zinc/30/03/62/222300362.db2.gz MOZGTANELKXGIY-UHFFFAOYSA-N 1 0 364.530 4.049 40 30 FIEBRO CCCCCCCC[C@@H](C)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000104101697 520046417 /nfs/dbraw/zinc/04/64/17/520046417.db2.gz PXBSDPLTIJHXDL-MRXNPFEDSA-N 1 0 350.459 4.480 40 30 FIEBRO C=CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000008470300 571110831 /nfs/dbraw/zinc/11/08/31/571110831.db2.gz AISASJBNBINZSS-UHFFFAOYSA-N 1 0 362.267 4.312 40 30 FIEBRO Cc1ccc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)nc1 ZINC000585294477 571126623 /nfs/dbraw/zinc/12/66/23/571126623.db2.gz GFLZMEMEVFOUSY-NRFANRHFSA-N 1 0 370.460 4.132 40 30 FIEBRO N#Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c1 ZINC000225904207 571338987 /nfs/dbraw/zinc/33/89/87/571338987.db2.gz ZYACBEZCUWSCRW-QGZVFWFLSA-N 1 0 353.853 4.062 40 30 FIEBRO