smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 ZINC000001656324 518685252 /nfs/dbraw/zinc/68/52/52/518685252.db2.gz BAOIRCZGQHYVCJ-UHFFFAOYSA-N 0 3 351.490 4.434 40 30 FIEBHN C=CCOc1c(Br)cc(CNCc2cccs2)cc1OC ZINC000008470106 519001858 /nfs/dbraw/zinc/00/18/58/519001858.db2.gz GHMQRXVLUKJCLJ-UHFFFAOYSA-N 0 3 368.296 4.374 40 30 FIEBHN CCN1CC[C@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000104269565 521723545 /nfs/dbraw/zinc/72/35/45/521723545.db2.gz ZXMJHHNQOAEYKW-SOFUSGGRSA-N 0 3 361.485 4.055 40 30 FIEBHN N#CCc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 ZINC000038849848 526484179 /nfs/dbraw/zinc/48/41/79/526484179.db2.gz YSNRGBIMYKMKRI-GOSISDBHSA-N 0 3 367.880 4.257 40 30 FIEBHN C=CCOc1c(Cl)cc(CN[C@H](C)[C@@H](O)c2ccccc2)cc1OC ZINC000022076673 263385127 /nfs/dbraw/zinc/38/51/27/263385127.db2.gz KOJAPZPTOAAVKW-AUUYWEPGSA-N 0 3 361.869 4.125 40 30 FIEBHN C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@H](C)CN1C ZINC000034136803 560087479 /nfs/dbraw/zinc/08/74/79/560087479.db2.gz OSICWVVWEXKSBD-NDKINLCJSA-N 0 3 366.505 4.153 40 30 biogenic,in-vitro FIEBHN C=CCOc1cccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1 ZINC000039772243 571024199 /nfs/dbraw/zinc/02/41/99/571024199.db2.gz QPINDVIMNILCRW-UHFFFAOYSA-N 0 3 368.452 4.241 40 30 FIEBHN N#Cc1cccc(CN2CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)C2)c1 ZINC000035446675 204283867 /nfs/dbraw/zinc/28/38/67/204283867.db2.gz ZFGXOEPOUMVTHJ-HNNXBMFYSA-N 0 3 370.378 4.443 40 30 biogenic,in-vitro FIEBHN C=CCOc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 ZINC000010338316 263364823 /nfs/dbraw/zinc/36/48/23/263364823.db2.gz WPAYRBABKMMUHO-UHFFFAOYSA-N 0 3 350.462 4.490 40 30 FIEBHN CN(C)Cc1cc(C(=O)/C=C\c2ccc(Cl)cc2)cc(C[NH+](C)C)c1[O-] ZINC000031870592 571056006 /nfs/dbraw/zinc/05/60/06/571056006.db2.gz RMHPAPCELXPRMF-YFHOEESVSA-N 0 3 372.896 4.065 40 30 FIEBHN C=CCNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000006855848 571104339 /nfs/dbraw/zinc/10/43/39/571104339.db2.gz BCFUTVMMKNUQHN-UHFFFAOYSA-N 0 3 350.231 4.443 40 30 FIEBHN C=CCNCc1cc(Br)ccc1OCc1ccccc1F ZINC000006855864 571104028 /nfs/dbraw/zinc/10/40/28/571104028.db2.gz YKDACTIKXNAZAR-UHFFFAOYSA-N 0 3 350.231 4.443 40 30 FIEBHN C=C(C)Cn1nc(C)c(CN2CCC[C@](O)(c3ccc(F)cc3)CC2)c1C ZINC000012188843 571117636 /nfs/dbraw/zinc/11/76/36/571117636.db2.gz SXFBCWDZHKNLBJ-JOCHJYFZSA-N 0 3 371.500 4.089 40 30 FIEBHN C#CCOc1ccccc1CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(C)cc1)C2 ZINC000012345644 571118038 /nfs/dbraw/zinc/11/80/38/571118038.db2.gz KBYSACXUAHUKAW-RIKCKFAHSA-N 0 3 361.485 4.022 40 30 FIEBHN C=CCOc1cccc(NC(=O)c2ccc(CN3CCCCC3)cc2)c1 ZINC000010335434 263365347 /nfs/dbraw/zinc/36/53/47/263365347.db2.gz ALWDVECJOXTOMI-UHFFFAOYSA-N 0 3 350.462 4.490 40 30 FIEBHN CN(C)Cc1cc(C(=O)/C=C/c2ccccc2Cl)cc(C[NH+](C)C)c1[O-] ZINC000016958805 521890823 /nfs/dbraw/zinc/89/08/23/521890823.db2.gz WXFSZYUYVKUUNW-MDZDMXLPSA-N 0 3 372.896 4.065 40 30 FIEBHN N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2 ZINC000000538159 526691919 /nfs/dbraw/zinc/69/19/19/526691919.db2.gz LUALIOATIOESLM-UHFFFAOYSA-N 0 3 365.502 4.008 40 30 world FIEBHN CC1(C)CC(=O)C([C@@H](c2ccc(Cl)cc2)C(C#N)C(N)=S)C(=O)C1 ZINC000001087479 570642444 /nfs/dbraw/zinc/64/24/44/570642444.db2.gz RGLKMAXBVHBMOU-DOMZBBRYSA-N 0 3 362.882 4.051 40 30 FIEBHN C=CCc1cccc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1[O-] ZINC000019016133 571140366 /nfs/dbraw/zinc/14/03/66/571140366.db2.gz KJRKDVBDXXKMMC-TYABSZSSSA-N 0 3 367.464 4.274 40 30 FIEBHN C=CCc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1[O-] ZINC000019016133 571140368 /nfs/dbraw/zinc/14/03/68/571140368.db2.gz KJRKDVBDXXKMMC-TYABSZSSSA-N 0 3 367.464 4.274 40 30 FIEBHN C=CCOc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 ZINC000030940546 571151012 /nfs/dbraw/zinc/15/10/12/571151012.db2.gz HOJMRDDPUPFGCS-GOSISDBHSA-N 0 3 368.452 4.241 40 30 FIEBHN CN1CCc2nc(Cl)c(C#N)c(-c3ccccc3Br)c2C1 ZINC000096511131 209154442 /nfs/dbraw/zinc/15/44/42/209154442.db2.gz ZXEAEZHIDOYDDN-UHFFFAOYSA-N 0 3 362.658 4.024 40 30 FIEBHN CN(C)Cc1cc(C(=O)/C=C\c2ccccc2Cl)cc(C[NH+](C)C)c1[O-] ZINC000031870594 263392246 /nfs/dbraw/zinc/39/22/46/263392246.db2.gz WXFSZYUYVKUUNW-KTKRTIGZSA-N 0 3 372.896 4.065 40 30 FIEBHN C=CCOC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 ZINC000001608964 518981573 /nfs/dbraw/zinc/98/15/73/518981573.db2.gz KLIQZWSDUMIHHY-UHFFFAOYSA-N 0 3 367.489 4.018 40 30 FIEBHN C=CCc1ccccc1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1 ZINC000003865302 571101911 /nfs/dbraw/zinc/10/19/11/571101911.db2.gz DJXJCBXVPWDVMI-HSZRJFAPSA-N 0 3 365.517 4.110 40 30 FIEBHN C=C(C)COc1cccc(CN2CCC(O)(c3ccccc3OC)CC2)c1 ZINC000012344840 571118015 /nfs/dbraw/zinc/11/80/15/571118015.db2.gz KBEQRWJSZBMMMZ-UHFFFAOYSA-N 0 3 367.489 4.134 40 30 FIEBHN CC1(C)CC(=O)C([C@@H](c2ccc(Cl)cc2)C(C#N)C(N)=S)C(=O)C1 ZINC000001087481 219367433 /nfs/dbraw/zinc/36/74/33/219367433.db2.gz RGLKMAXBVHBMOU-WFASDCNBSA-N 0 3 362.882 4.051 40 30 FIEBHN C=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000006856068 570787080 /nfs/dbraw/zinc/78/70/80/570787080.db2.gz CKAYZOGJWKGKDV-UHFFFAOYSA-N 0 3 361.829 4.015 40 30 FIEBHN C=CCOc1cccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c1 ZINC000039744068 263399452 /nfs/dbraw/zinc/39/94/52/263399452.db2.gz IWMUBNDHEYISOX-UHFFFAOYSA-N 0 3 364.489 4.411 40 30 FIEBHN C=C(C)COc1ccccc1CN1CCC(c2[nH]nc3ncccc32)CC1 ZINC000012143432 518621134 /nfs/dbraw/zinc/62/11/34/518621134.db2.gz ZGXWEQRZFSDYJP-UHFFFAOYSA-N 0 3 362.477 4.292 40 30 FIEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc2ccccc21 ZINC000008254568 291079564 /nfs/dbraw/zinc/07/95/64/291079564.db2.gz VMNILKTXWBZSRB-RYQLBKOJSA-N 0 3 351.519 4.023 40 30 biogenic,in-vitro FIEBHN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-] ZINC000004626452 263335005 /nfs/dbraw/zinc/33/50/05/263335005.db2.gz VRPWAJRKALCHQX-KSSFIOAISA-N 0 3 374.437 4.096 40 30 FIEBHN C=CCOc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1 ZINC000031525061 263391891 /nfs/dbraw/zinc/39/18/91/263391891.db2.gz RTVYOFUPJATRJA-UHFFFAOYSA-N 0 3 364.489 4.167 40 30 FIEBHN CCN1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2)CC1 ZINC000005006155 570617470 /nfs/dbraw/zinc/61/74/70/570617470.db2.gz JPXKNQOZZCLFNF-RCCKNPSSSA-N 0 3 372.310 4.342 40 30 FIEBHN CN(C)Cc1cc(C(=O)/C=C/c2ccc(Cl)cc2)cc(C[NH+](C)C)c1[O-] ZINC000016958804 570864146 /nfs/dbraw/zinc/86/41/46/570864146.db2.gz RMHPAPCELXPRMF-JXMROGBWSA-N 0 3 372.896 4.065 40 30 FIEBHN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NC1CCC1)C2 ZINC000049171842 209333780 /nfs/dbraw/zinc/33/37/80/209333780.db2.gz NPTZLKSANVHTHB-PMACEKPBSA-N 0 3 365.521 4.098 40 30 biogenic,in-vitro FIEBHN CCN1CCN(c2ccc(/N=C/c3ccc(OC)c(Cl)c3)cc2)CC1 ZINC000000904028 132251820 /nfs/dbraw/zinc/25/18/20/132251820.db2.gz WABMUCLGTSVDGE-PXLXIMEGSA-N 0 3 357.885 4.241 40 30 FIEBHN C=CCOc1c(Cl)cc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc1OC ZINC000022076671 263385210 /nfs/dbraw/zinc/38/52/10/263385210.db2.gz KOJAPZPTOAAVKW-IFXJQAMLSA-N 0 3 361.869 4.125 40 30 FIEBHN CC(C)(C)c1nc(C(=O)NCC2CCN(c3ccncc3)CC2)cs1 ZINC000329109364 570565969 /nfs/dbraw/zinc/56/59/69/570565969.db2.gz FVOQOXNOXPQXMD-UHFFFAOYSA-N 0 3 358.511 4.057 40 30 FIEBHN CCC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000005605293 207107891 /nfs/dbraw/zinc/10/78/91/207107891.db2.gz XWGACWYZPPKCOU-LJQANCHMSA-N 0 3 374.396 4.142 40 30 FIEBHN N#Cc1cc(N)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000143809239 132251905 /nfs/dbraw/zinc/25/19/05/132251905.db2.gz QDYSHYDVLOGWCC-UHFFFAOYSA-N 0 3 368.484 4.052 40 30 FIEBHN CCN1CC[C@](O)(/C=C\c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000008652723 207240930 /nfs/dbraw/zinc/24/09/30/207240930.db2.gz ZXMJHHNQOAEYKW-WZKBOYQBSA-N 0 3 361.485 4.055 40 30 FIEBHN CN(C)CCN(C)CC(C)(C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000023477934 570964519 /nfs/dbraw/zinc/96/45/19/570964519.db2.gz MHGBXBZZDKXTGI-CLFYSBASSA-N 0 3 357.325 4.095 40 30 FIEBHN CCN(CC)CCOc1ccccc1O/C(=C\c1ccccc1)C(C)=O ZINC000038190936 571310706 /nfs/dbraw/zinc/31/07/06/571310706.db2.gz RQLBJLHRLMDUGQ-XLNRJJMWSA-N 0 3 353.462 4.416 40 30 FIEBHN CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-] ZINC000004626446 263335152 /nfs/dbraw/zinc/33/51/52/263335152.db2.gz VRPWAJRKALCHQX-KDOFPFPSSA-N 0 3 374.437 4.096 40 30 FIEBHN C=CCOc1c(Br)cc(CNCc2ccccc2)cc1OC ZINC000008470099 519001339 /nfs/dbraw/zinc/00/13/39/519001339.db2.gz CUJNCQYBIHLBIV-UHFFFAOYSA-N 0 3 362.267 4.312 40 30 FIEBHN C=CCN1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1C(F)(F)F)C2 ZINC000004887886 570672759 /nfs/dbraw/zinc/67/27/59/570672759.db2.gz WPBRIIFXOWZNSD-GOOCMWNKSA-N 0 3 367.415 4.398 40 30 FIEBHN CC1(C)CC(=O)C([C@H](c2ccc(Cl)cc2)C(C#N)C(N)=S)C(=O)C1 ZINC000001087480 210315606 /nfs/dbraw/zinc/31/56/06/210315606.db2.gz RGLKMAXBVHBMOU-IUODEOHRSA-N 0 3 362.882 4.051 40 30 FIEBHN C=CCOc1c(Cl)cc(CN[C@H](C)[C@H](O)c2ccccc2)cc1OC ZINC000022076676 263385403 /nfs/dbraw/zinc/38/54/03/263385403.db2.gz KOJAPZPTOAAVKW-KUHUBIRLSA-N 0 3 361.869 4.125 40 30 FIEBHN N#CCc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 ZINC000038849849 526484434 /nfs/dbraw/zinc/48/44/34/526484434.db2.gz YSNRGBIMYKMKRI-SFHVURJKSA-N 0 3 367.880 4.257 40 30 FIEBHN CN(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 570560445 /nfs/dbraw/zinc/56/04/45/570560445.db2.gz OSDVWUHVWYZUJP-STPXIVCJSA-N 0 3 371.565 4.367 40 30 FIEBHN N#CCc1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 ZINC000038849844 526484550 /nfs/dbraw/zinc/48/45/50/526484550.db2.gz WGUMLPGAYNSDQW-SFHVURJKSA-N 0 3 367.880 4.257 40 30 FIEBHN CN(C)CCN(C)CC(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000019364926 211219024 /nfs/dbraw/zinc/21/90/24/211219024.db2.gz MHGBXBZZDKXTGI-VQHVLOKHSA-N 0 3 357.325 4.095 40 30 FIEBHN CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-] ZINC000004626443 263335067 /nfs/dbraw/zinc/33/50/67/263335067.db2.gz VRPWAJRKALCHQX-RDTXWAMCSA-N 0 3 374.437 4.096 40 30 FIEBHN CCN(CC)CCOc1ccccc1O/C(=C/c1ccccc1)C(C)=O ZINC000000538552 520701032 /nfs/dbraw/zinc/70/10/32/520701032.db2.gz RQLBJLHRLMDUGQ-OQKWZONESA-N 0 3 353.462 4.416 40 30 in-man FIEBHN N#Cc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(N)c1 ZINC000225497877 132284868 /nfs/dbraw/zinc/28/48/68/132284868.db2.gz IUTHOUOLONWNTF-UHFFFAOYSA-N 0 3 368.484 4.052 40 30 FIEBHN Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccncc1 ZINC000409098726 570723643 /nfs/dbraw/zinc/72/36/43/570723643.db2.gz OYMKXRSUOUWBJM-YSURURNPSA-N 0 3 359.355 4.349 40 30 FIEBHN C=CCOc1cccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c1 ZINC000009063073 571302484 /nfs/dbraw/zinc/30/24/84/571302484.db2.gz VPHJBQFKCUSVOP-UHFFFAOYSA-N 0 3 364.489 4.411 40 30 FIEBHN N#Cc1cccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c1 ZINC000225904224 571338939 /nfs/dbraw/zinc/33/89/39/571338939.db2.gz ZYACBEZCUWSCRW-KRWDZBQOSA-N 0 3 353.853 4.062 40 30 FIEBHN N#Cc1ccc(CN2CC[C@H](c3nnc(-c4ccc(Cl)cc4)o3)C2)cc1 ZINC000049169403 221020845 /nfs/dbraw/zinc/02/08/45/221020845.db2.gz ABFCIAZWIWSORP-KRWDZBQOSA-N 0 3 364.836 4.251 40 30 biogenic,in-vitro FIEBHN CN1CCc2nc(Cl)c(C#N)c(-c3ccc(Br)cc3)c2C1 ZINC000096511130 222122579 /nfs/dbraw/zinc/12/25/79/222122579.db2.gz JQAQMYNQTVGESK-UHFFFAOYSA-N 0 3 362.658 4.024 40 30 FIEBHN C=CCOc1cccc(NC(=O)C2CCN(Cc3ccccc3)CC2)c1 ZINC000039766776 571023697 /nfs/dbraw/zinc/02/36/97/571023697.db2.gz PTMPETDEJHKDAL-UHFFFAOYSA-N 0 3 350.462 4.102 40 30 FIEBHN C=CCOc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1 ZINC000009062846 571302341 /nfs/dbraw/zinc/30/23/41/571302341.db2.gz CKAIDBDIIJVWSO-UHFFFAOYSA-N 0 3 350.462 4.102 40 30 FIEBHN CN(C)Cc1cc(C(=O)/C=C/c2cccc(Cl)c2)cc(C[NH+](C)C)c1[O-] ZINC000016958868 220197961 /nfs/dbraw/zinc/19/79/61/220197961.db2.gz UJJOHVTVDSYXAP-CMDGGOBGSA-N 0 3 372.896 4.065 40 30 FIEBHN CN1CCc2nc(Cl)c(C#N)c(-c3cccc(Br)c3)c2C1 ZINC000096511133 222122149 /nfs/dbraw/zinc/12/21/49/222122149.db2.gz BMEPDHJRBMELRH-UHFFFAOYSA-N 0 3 362.658 4.024 40 30 FIEBHN C=CCOc1c(Cl)cc(CN[C@@H](C)[C@H](O)c2ccccc2)cc1OC ZINC000022076674 263385542 /nfs/dbraw/zinc/38/55/42/263385542.db2.gz KOJAPZPTOAAVKW-LIRRHRJNSA-N 0 3 361.869 4.125 40 30 FIEBHN C=CCOc1ccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1 ZINC000009063168 571302488 /nfs/dbraw/zinc/30/24/88/571302488.db2.gz OGYANAZWKPHVCF-UHFFFAOYSA-N 0 3 364.489 4.411 40 30 FIEBHN CC1(C)CC(=O)C([C@H](c2ccc(Cl)cc2)C(C#N)C(N)=S)C(=O)C1 ZINC000001087482 219367753 /nfs/dbraw/zinc/36/77/53/219367753.db2.gz RGLKMAXBVHBMOU-SWLSCSKDSA-N 0 3 362.882 4.051 40 30 FIEBHN CCN1CC[C@](O)(/C=C/c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000005765420 521723689 /nfs/dbraw/zinc/72/36/89/521723689.db2.gz ZXMJHHNQOAEYKW-LCFJVVSLSA-N 0 3 361.485 4.055 40 30 FIEBHN N#CCc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 ZINC000038849845 526483805 /nfs/dbraw/zinc/48/38/05/526483805.db2.gz WGUMLPGAYNSDQW-GOSISDBHSA-N 0 3 367.880 4.257 40 30 FIEBHN C=CCOc1cccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c1 ZINC000030940720 571151049 /nfs/dbraw/zinc/15/10/49/571151049.db2.gz OWZTWINCSCBVPJ-SFHVURJKSA-N 0 3 368.452 4.241 40 30 FIEBHN Cc1[nH]c2ccccc2c1[C@@H](O)CN1CCC(C#N)(c2ccccc2)CC1 ZINC000013998273 220101757 /nfs/dbraw/zinc/10/17/57/220101757.db2.gz NBAIFTOLQMTALV-NRFANRHFSA-N 0 3 359.473 4.067 40 30 FIEBHN CCN1CC[C@](O)(/C=C\c2ccccc2)[C@H](C(=O)C=Cc2ccccc2)C1 ZINC000104269561 521723900 /nfs/dbraw/zinc/72/39/00/521723900.db2.gz ZXMJHHNQOAEYKW-JDUDBTKUSA-N 0 3 361.485 4.055 40 30 FIEBHN CCCCCCCCCCCCCCCCn1c[n+](N=[N+]([O-])[O-])cn1 ZINC000098001573 570497252 /nfs/dbraw/zinc/49/72/52/570497252.db2.gz YCORPJUMTMJAFP-UHFFFAOYSA-N 0 3 354.519 4.387 40 30 FIEBHN CN(C)Cc1cc(C(=O)/C=C\c2cccc(Cl)c2)cc(C[NH+](C)C)c1[O-] ZINC000005822394 570636711 /nfs/dbraw/zinc/63/67/11/570636711.db2.gz UJJOHVTVDSYXAP-HJWRWDBZSA-N 0 3 372.896 4.065 40 30 FIEBHN C=CCc1ccccc1OC[C@@H](O)CN1CCC(Cc2ccccc2)CC1 ZINC000003865303 571101867 /nfs/dbraw/zinc/10/18/67/571101867.db2.gz DJXJCBXVPWDVMI-QHCPKHFHSA-N 0 3 365.517 4.110 40 30 FIEBHN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c1 ZINC000030940717 571151110 /nfs/dbraw/zinc/15/11/10/571151110.db2.gz OWZTWINCSCBVPJ-GOSISDBHSA-N 0 3 368.452 4.241 40 30 FIEBHN C=CCOc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 ZINC000030940549 263391151 /nfs/dbraw/zinc/39/11/51/263391151.db2.gz HOJMRDDPUPFGCS-SFHVURJKSA-N 0 3 368.452 4.241 40 30 FIEBHN C=CCOc1ccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1 ZINC000039750621 263399306 /nfs/dbraw/zinc/39/93/06/263399306.db2.gz VJMSVWHFSNXOCS-UHFFFAOYSA-N 0 3 364.489 4.411 40 30 FIEBHN CN(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 570602311 /nfs/dbraw/zinc/60/23/11/570602311.db2.gz OSDVWUHVWYZUJP-IGJOJHROSA-N 0 3 371.565 4.367 40 30 FIEBHN C=C(C)COc1cccc(CN2CCC(c3[nH]nc4ncccc43)CC2)c1 ZINC000012219407 571117585 /nfs/dbraw/zinc/11/75/85/571117585.db2.gz NZROGCVKKKDMNT-UHFFFAOYSA-N 0 3 362.477 4.292 40 30 FIEBHN Cc1[nH]c2ccccc2c1[C@H](O)CN1CCC(C#N)(c2ccccc2)CC1 ZINC000013998276 220101209 /nfs/dbraw/zinc/10/12/09/220101209.db2.gz NBAIFTOLQMTALV-OAQYLSRUSA-N 0 3 359.473 4.067 40 30 FIEBHN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-] ZINC000004626444 263334784 /nfs/dbraw/zinc/33/47/84/263334784.db2.gz VRPWAJRKALCHQX-KBXCAEBGSA-N 0 3 374.437 4.096 40 30 FIEBHN CCC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000005605298 263342216 /nfs/dbraw/zinc/34/22/16/263342216.db2.gz XWGACWYZPPKCOU-IBGZPJMESA-N 0 3 374.396 4.142 40 30 FIEBHN C=C(C)Cn1nc(C)c(CN2CCC[C@@](O)(c3ccc(F)cc3)CC2)c1C ZINC000012188842 571117630 /nfs/dbraw/zinc/11/76/30/571117630.db2.gz SXFBCWDZHKNLBJ-QFIPXVFZSA-N 0 3 371.500 4.089 40 30 FIEBHN C=CCNCc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000008470300 571110835 /nfs/dbraw/zinc/11/08/35/571110835.db2.gz AISASJBNBINZSS-UHFFFAOYSA-N 0 3 362.267 4.312 40 30 FIEBHN N#Cc1cccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)c1 ZINC000225904207 571338989 /nfs/dbraw/zinc/33/89/89/571338989.db2.gz ZYACBEZCUWSCRW-QGZVFWFLSA-N 0 3 353.853 4.062 40 30 FIEBHN