smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000005848748 204154342 /nfs/dbraw/zinc/15/43/42/204154342.db2.gz VWXSNQMSAGBLPD-LLVKDONJSA-N -1 3 391.418 2.701 1 0 GFAFHM COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1O)O2 ZINC000014648206 291121174 /nfs/dbraw/zinc/12/11/74/291121174.db2.gz XZNFAYXFFDZGJD-AZUAARDMSA-N -1 3 386.400 2.998 1 0 biogenic,in-vitro GFAFHM CC(C)[C@]1(O)CC[C@]2(C)CC(=O)[C@](C)(O)C[C@H](OC(=O)c3ccc([O-])cc3)[C@H]21 ZINC000095912666 291119261 /nfs/dbraw/zinc/11/92/61/291119261.db2.gz SDXQLRZOKZYCOX-QXPVWKFPSA-N -1 3 390.476 2.835 1 0 biogenic,in-vitro GFAFHM O=C([O-])CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21 ZINC000013781426 204513354 /nfs/dbraw/zinc/51/33/54/204513354.db2.gz RAHLNQZUBSFSOA-ZDUSSCGKSA-N -1 3 395.184 2.588 1 0 GFAFHM NC(=O)Nc1cn(-c2ccc(-c3ccc([O-])c(F)c3)c(Cl)c2)nc1C(N)=O ZINC000029056989 204886454 /nfs/dbraw/zinc/88/64/54/204886454.db2.gz KOPMSFDCILHMAA-UHFFFAOYSA-N -1 3 389.774 2.627 1 0 GFAFHM COC(=S)[N-]C[C@H]1CN(c2cc(F)c3c(c2)SC[C@@H]2CCCN32)C(=O)O1 ZINC000040764353 205070834 /nfs/dbraw/zinc/07/08/34/205070834.db2.gz VSRPZDNQJKXCLZ-JQWIXIFHSA-N -1 3 397.497 2.746 1 0 GFAFHM O=C(c1cccnc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[n-]c2C1 ZINC000068267319 205271933 /nfs/dbraw/zinc/27/19/33/205271933.db2.gz YBOJYRLDNAYSID-UHFFFAOYSA-N -1 3 389.390 2.651 1 0 GFAFHM O=C(c1cccnc1)N1CCc2[n-]c(-c3cc4cc(F)ccc4[nH]c3=O)nc2C1 ZINC000068267319 205271936 /nfs/dbraw/zinc/27/19/36/205271936.db2.gz YBOJYRLDNAYSID-UHFFFAOYSA-N -1 3 389.390 2.651 1 0 GFAFHM CN[C@H](C[S@](C)=O)c1nccc2c1[nH]c1ccc([O-])c(Br)c12 ZINC000072107579 205303241 /nfs/dbraw/zinc/30/32/41/205303241.db2.gz DTUWGVFAFSMFHN-ZQJOYCHOSA-N -1 3 382.283 2.823 1 0 GFAFHM [NH3+][C@H](Cc1cc(Cl)c(Cl)c(-c2ccccc2-c2nnn[n-]2)c1)C(=O)[O-] ZINC000045348996 205096238 /nfs/dbraw/zinc/09/62/38/205096238.db2.gz HPJPOELCYUAXOI-CYBMUJFWSA-N -1 3 378.219 2.795 1 0 GFAFHM [NH3+][C@H](Cc1cc(Cl)c(Cl)c(-c2ccccc2-c2nn[n-]n2)c1)C(=O)[O-] ZINC000045348996 205096242 /nfs/dbraw/zinc/09/62/42/205096242.db2.gz HPJPOELCYUAXOI-CYBMUJFWSA-N -1 3 378.219 2.795 1 0 GFAFHM Cc1c(=O)[n-]c(N2CCN(c3ccccn3)CC2)nc1Cc1c(F)cccc1F ZINC000028866399 207350280 /nfs/dbraw/zinc/35/02/80/207350280.db2.gz ZSYYYYOMVLMTCF-UHFFFAOYSA-N -1 3 397.429 2.669 1 0 GFAFHM O=C1[N-]C(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)Cc2ccc(Cl)cc2)N1 ZINC000028226117 207336024 /nfs/dbraw/zinc/33/60/24/207336024.db2.gz JBFCCKVDWQPSBY-CQSZACIVSA-N -1 3 399.255 2.848 1 0 GFAFHM Cc1c(N2CC[C@@H](N(C)C3CC3)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000027418656 207325873 /nfs/dbraw/zinc/32/58/73/207325873.db2.gz HPCSEHOWZLDWHU-OAHLLOKOSA-N -1 3 399.466 2.996 1 0 GFAFHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2S[C@@H](C)C4)C[C@@H](C)N1 ZINC000001913701 206394581 /nfs/dbraw/zinc/39/45/81/206394581.db2.gz LWKWCDOODAUPOG-MXWKQRLJSA-N -1 3 391.468 2.520 1 0 GFAFHM Nc1cccc(-c2nnc(=O)n3c(Br)c(Br)[n-]c23)c1 ZINC000028006590 207334001 /nfs/dbraw/zinc/33/40/01/207334001.db2.gz OPGLYDRYUMWULZ-UHFFFAOYSA-N -1 3 385.019 2.604 1 0 GFAFHM COc1ccc2cc([C@@H]3SC([N-]C(C)=O)=NN3C(C)=O)c(Cl)nc2c1 ZINC000098083026 208368476 /nfs/dbraw/zinc/36/84/76/208368476.db2.gz GKIPLIGRSVIYQG-HNNXBMFYSA-N -1 3 378.841 2.898 1 0 GFAFHM CC(C)[C@]1(O)CC[C@@]2(C)C[C@H](O)[C@@](C)(O)C[C@H](OC(=O)c3ccc([O-])cc3)[C@@H]12 ZINC000095919155 291119236 /nfs/dbraw/zinc/11/92/36/291119236.db2.gz QCLJCHLNAUUSNX-QITMKZSESA-N -1 3 392.492 2.627 1 0 biogenic,in-vitro GFAFHM O=S(=O)([N-][C@H]1[C@@H]2CC[C@@]1(O)Cc1ccccc1C2)c1ccc(Cl)s1 ZINC000029128955 207355788 /nfs/dbraw/zinc/35/57/88/207355788.db2.gz LRKSZTJQEVWHDS-OAUYIBNBSA-N -1 3 383.922 2.988 1 0 GFAFHM COc1c([O-])c2c(=O)c(OC)c(OC)c(O)c-2oc1-c1ccc2c(c1)OCO2 ZINC000001647154 206388298 /nfs/dbraw/zinc/38/82/98/206388298.db2.gz UHHDDYKSLMZWAD-UHFFFAOYSA-N -1 3 388.328 2.626 1 0 GFAFHM COc1c([O-])c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c(O)c1OC ZINC000001647154 206388304 /nfs/dbraw/zinc/38/83/04/206388304.db2.gz UHHDDYKSLMZWAD-UHFFFAOYSA-N -1 3 388.328 2.626 1 0 GFAFHM CN1CC[C@@H](c2c([O-])cc(O)c3c(=O)cc(Nc4ccccc4)oc32)[C@@H](O)C1 ZINC000014945075 207033839 /nfs/dbraw/zinc/03/38/39/207033839.db2.gz BAKDMSIYUPKGBK-CXQSCINTSA-N -1 3 382.416 2.562 1 0 GFAFHM C[C@@H](c1ccccc1)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21 ZINC000027625235 207328968 /nfs/dbraw/zinc/32/89/68/207328968.db2.gz PUNXMKKGIPMHLR-AWEZNQCLSA-N -1 3 395.434 2.858 1 0 GFAFHM COc1ccc(-n2cnn(Cc3ccc([O-])c(Br)c3)c2=O)cc1 ZINC000073224413 222269034 /nfs/dbraw/zinc/26/90/34/222269034.db2.gz ZQIFPOGBUYHXMS-UHFFFAOYSA-N -1 3 376.210 2.559 1 0 GFAFHM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[n-]c21 ZINC000095601189 211282803 /nfs/dbraw/zinc/28/28/03/211282803.db2.gz KDJLIPBBVQRRLY-SNVBAGLBSA-N -1 3 382.438 2.673 1 0 GFAFHM CO[C@H]1CCN(Cc2nc3c4cc(Br)ccc4oc3c(=O)[n-]2)C1 ZINC000084669823 211172420 /nfs/dbraw/zinc/17/24/20/211172420.db2.gz YANNSWWYRMATEM-JTQLQIEISA-N -1 3 378.226 2.653 1 0 GFAFHM COc1ccc(-c2ccn(C[C@@H](N)C(=O)[O-])c2-c2ccc(C(N)=O)cc2C)cc1 ZINC000071295714 211044165 /nfs/dbraw/zinc/04/41/65/211044165.db2.gz SVBRRSGCJJMNSP-LJQANCHMSA-N -1 3 393.443 2.650 1 0 GFAFHM C[C@@H]1NC(c2ccc(=O)[n-]c2F)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 ZINC000071295548 211043842 /nfs/dbraw/zinc/04/38/42/211043842.db2.gz HKELXNVSSSCOKM-YBTHPKLGSA-N -1 3 384.361 2.869 1 0 GFAFHM COc1ccc2nc(Cl)c([C@@H]3SC([N-]C(C)=O)=NN3C(C)=O)cc2c1 ZINC000098083281 211377773 /nfs/dbraw/zinc/37/77/73/211377773.db2.gz PGDLNNVODNXAPL-HNNXBMFYSA-N -1 3 378.841 2.898 1 0 GFAFHM CN1CCN(Cc2ccc(-c3cnc(N)nc3-c3ccccc3[O-])cc2)CC1 ZINC000071317924 211045660 /nfs/dbraw/zinc/04/56/60/211045660.db2.gz CPNZZKZUNKWMBL-UHFFFAOYSA-N -1 3 375.476 2.846 1 0 GFAFHM [NH3+][C@H](Cc1cc(Cl)c(Cl)c(-c2cccc(-c3nnn[n-]3)c2)c1)C(=O)[O-] ZINC000045349476 210825139 /nfs/dbraw/zinc/82/51/39/210825139.db2.gz LRMSVXGHFASGAY-CYBMUJFWSA-N -1 3 378.219 2.795 1 0 GFAFHM [NH3+][C@H](Cc1cc(Cl)c(Cl)c(-c2cccc(-c3nn[n-]n3)c2)c1)C(=O)[O-] ZINC000045349476 210825142 /nfs/dbraw/zinc/82/51/42/210825142.db2.gz LRMSVXGHFASGAY-CYBMUJFWSA-N -1 3 378.219 2.795 1 0 GFAFHM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[n-]c21 ZINC000095601188 211281839 /nfs/dbraw/zinc/28/18/39/211281839.db2.gz KDJLIPBBVQRRLY-JTQLQIEISA-N -1 3 382.438 2.673 1 0 GFAFHM C[C@@H](CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000013741941 221287519 /nfs/dbraw/zinc/28/75/19/221287519.db2.gz SZUHJWJQFZTBMP-ZDUSSCGKSA-N -1 3 391.445 2.533 1 0 GFAFHM O=c1cc(N2CCOCC2)nc(Cc2nc3c(cccc3-c3ccccc3)[nH]2)[n-]1 ZINC000084759461 136175300 /nfs/dbraw/zinc/17/53/00/136175300.db2.gz WOQUVNKDDWFSGT-UHFFFAOYSA-N -1 3 387.443 2.741 1 0 GFAFHM O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(-c4ccccc4)c3[nH]2)[n-]1 ZINC000084759461 136175301 /nfs/dbraw/zinc/17/53/01/136175301.db2.gz WOQUVNKDDWFSGT-UHFFFAOYSA-N -1 3 387.443 2.741 1 0 GFAFHM O=CN([O-])C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccccc1 ZINC000069058755 222173663 /nfs/dbraw/zinc/17/36/63/222173663.db2.gz NGIQPJZGWSFSRO-QGZVFWFLSA-N -1 3 388.468 2.712 1 0 GFAFHM C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc([O-])cc1)c1c(F)cccc1F ZINC000072124570 222208106 /nfs/dbraw/zinc/20/81/06/222208106.db2.gz HQFAKOFDCPYPMP-SFHVURJKSA-N -1 3 383.416 2.731 1 0 GFAFHM COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CCC(=O)[O-] ZINC000000578047 212164211 /nfs/dbraw/zinc/16/42/11/212164211.db2.gz JTOSMCOFPADVGU-UHFFFAOYSA-N -1 3 396.447 2.726 1 0 GFAFHM O=C([O-])COc1ccc(C(=O)N2CCC3(CCN(c4ccncc4)C3)CC2)cc1 ZINC000013440609 221268147 /nfs/dbraw/zinc/26/81/47/221268147.db2.gz DDQXUIVHSGWOEU-UHFFFAOYSA-N -1 3 395.459 2.678 1 0 GFAFHM Cc1cn2c(n1)C(N1CCN(CC(C)(C)C(=O)[O-])CC1)=Cc1ccccc1C2 ZINC000058581985 222054748 /nfs/dbraw/zinc/05/47/48/222054748.db2.gz JAWGTZDKZCZPKP-UHFFFAOYSA-N -1 3 380.492 2.780 1 0 GFAFHM CN1CC[C@H](c2c(=O)cc([O-])c3c(O)cc(SC(C)(C)C)oc2-3)[C@@H](O)C1 ZINC000014945069 221319743 /nfs/dbraw/zinc/31/97/43/221319743.db2.gz IUCLAKBWNSRBAI-HZMBPMFUSA-N -1 3 379.478 2.875 1 0 GFAFHM N[C@H]1CN(CCc2cccc(C(=O)[O-])c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F ZINC000014958814 221320816 /nfs/dbraw/zinc/32/08/16/221320816.db2.gz QXKPQSPVHRYOGI-KDOFPFPSSA-N -1 3 392.377 2.688 1 0 GFAFHM Cc1cc2oc3c(nc(CN4CC[C@H](O)C4)[n-]c3=O)c2cc1Br ZINC000084669517 222319736 /nfs/dbraw/zinc/31/97/36/222319736.db2.gz CGLCQOJIDHILHH-VIFPVBQESA-N -1 3 378.226 2.719 1 0 GFAFHM CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)CS[C@H]1c1ccccc1 ZINC000001094196 212216394 /nfs/dbraw/zinc/21/63/94/212216394.db2.gz JZLZRMODUWYVSC-FQEVSTJZSA-N -1 3 399.472 2.963 1 0 GFAFHM O=C([O-])COc1cccc(C(=O)N2CCC3(CCN(c4ccncc4)C3)CC2)c1 ZINC000013440607 221268023 /nfs/dbraw/zinc/26/80/23/221268023.db2.gz ZNOJLFJYJPAQFQ-UHFFFAOYSA-N -1 3 395.459 2.678 1 0 GFAFHM Cc1ccc(NC(=O)c2[n-]cnc2C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000015952268 221354237 /nfs/dbraw/zinc/35/42/37/221354237.db2.gz VGAQYJZNYDDVIZ-UHFFFAOYSA-N -1 3 389.459 2.933 3 0 GFAFHM Cc1ccc(NC(=O)c2nc[n-]c2C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000015952268 221354240 /nfs/dbraw/zinc/35/42/40/221354240.db2.gz VGAQYJZNYDDVIZ-UHFFFAOYSA-N -1 3 389.459 2.933 3 0 GFAFHM CN1C[C@@H]2C[C@H]1CN2Cc1nc2c3cc(Br)ccc3oc2c(=O)[n-]1 ZINC000084713478 222320666 /nfs/dbraw/zinc/32/06/66/222320666.db2.gz UQQRRLPBVIAHKF-QWRGUYRKSA-N -1 3 389.253 2.732 1 0 GFAFHM CN1CC[C@@H](c2c(=O)cc([O-])c3c(O)cc(SC(C)(C)C)oc2-3)[C@@H](O)C1 ZINC000014945067 221318872 /nfs/dbraw/zinc/31/88/72/221318872.db2.gz IUCLAKBWNSRBAI-YGRLFVJLSA-N -1 3 379.478 2.875 1 0 GFAFHM O=S(=O)(c1ccc(Cl)cc1)c1cnc2cc3c(cc2c1[O-])OCCO3 ZINC000004169915 204030505 /nfs/dbraw/zinc/03/05/05/204030505.db2.gz NLCWAYLEKXNSHL-UHFFFAOYSA-N -1 3 377.805 2.786 1 0 GFAFHM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]C(C)(C)C)c21 ZINC000004597973 204056900 /nfs/dbraw/zinc/05/69/00/204056900.db2.gz BOIPLRNCHFEAFF-UHFFFAOYSA-N -1 3 389.315 2.825 1 0 GFAFHM Cc1c(N2CC[C@H](N(C)C3CC3)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000006520842 204182761 /nfs/dbraw/zinc/18/27/61/204182761.db2.gz HPCSEHOWZLDWHU-HNNXBMFYSA-N -1 3 399.466 2.996 1 0 GFAFHM CCC(=O)N1c2c(cccc2[O-])[C@@]23CCN4CCC[C@]5(CC(=O)O[C@@]452)CC[C@@H]13 ZINC000040380710 205062388 /nfs/dbraw/zinc/06/23/88/205062388.db2.gz XCHPKMCSODEYHN-DHWLSRIRSA-N -1 3 382.460 2.678 1 0 GFAFHM O=C(CCCn1c2ccc(O)cc2c2c1ccc1c2C(=O)[N-]C1=O)n1ccnc1 ZINC000040423226 205066136 /nfs/dbraw/zinc/06/61/36/205066136.db2.gz PKMLEZGRQYNIRE-UHFFFAOYSA-N -1 3 388.383 2.701 1 0 GFAFHM CS(=O)(=O)N(Cc1nc(=O)c2c3c(sc2[n-]1)CCCC3)C1CCCCC1 ZINC000008582778 204280133 /nfs/dbraw/zinc/28/01/33/204280133.db2.gz RLRUZBUXODVURW-UHFFFAOYSA-N -1 3 395.550 2.958 3 0 GFAFHM O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc([O-])cc2)CC1 ZINC000082158109 205389854 /nfs/dbraw/zinc/38/98/54/205389854.db2.gz LRYQHSPMWMSTPT-UHFFFAOYSA-N -1 3 380.510 2.632 1 0 GFAFHM [NH3+][C@@H](Cc1cc(Cl)c(Cl)c(-c2ccc(-c3nnn[n-]3)cc2)c1)C(=O)[O-] ZINC000045350403 205096299 /nfs/dbraw/zinc/09/62/99/205096299.db2.gz GVTLEOFZXYYHFP-ZDUSSCGKSA-N -1 3 378.219 2.795 1 0 GFAFHM [NH3+][C@@H](Cc1cc(Cl)c(Cl)c(-c2ccc(-c3nn[n-]n3)cc2)c1)C(=O)[O-] ZINC000045350403 205096303 /nfs/dbraw/zinc/09/63/03/205096303.db2.gz GVTLEOFZXYYHFP-ZDUSSCGKSA-N -1 3 378.219 2.795 1 0 GFAFHM O=S(=O)([N-][C@@H]1[C@@H]2CC[C@@]1(O)Cc1ccccc1C2)c1ccc(Cl)s1 ZINC000040616206 205067692 /nfs/dbraw/zinc/06/76/92/205067692.db2.gz LRKSZTJQEVWHDS-CSMYWGQOSA-N -1 3 383.922 2.988 1 0 GFAFHM O=C([O-])c1cc(CN2CCC(c3ccc(F)nc3)CC2)c2ccccn2c1=O ZINC000066097679 222137581 /nfs/dbraw/zinc/13/75/81/222137581.db2.gz PJTWHUNNIDIHOV-UHFFFAOYSA-N -1 3 381.407 2.911 1 0 GFAFHM O=S(=O)([N-][C@H]1[C@H]2CC[C@]1(O)Cc1ccccc1C2)c1ccc(Cl)s1 ZINC000029128954 207356573 /nfs/dbraw/zinc/35/65/73/207356573.db2.gz LRKSZTJQEVWHDS-ZLIFDBKOSA-N -1 3 383.922 2.988 1 0 GFAFHM C[C@@H]1CN(c2c(F)c(Cl)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCN1 ZINC000029400253 207362605 /nfs/dbraw/zinc/36/26/05/207362605.db2.gz RVJKCSNLPGSSDG-MRVPVSSYSA-N -1 3 397.809 2.764 1 0 GFAFHM COc1c2c(cc3oc(=O)c(-c4ccc([O-])cc4O)cc31)O[C@@H](C(C)(C)O)C2 ZINC000033832262 291121196 /nfs/dbraw/zinc/12/11/96/291121196.db2.gz GAUFLNQQCSXBPK-GOSISDBHSA-N -1 3 384.384 2.954 1 0 endogenous,in-man GFAFHM COc1c2c(cc3oc(=O)c(-c4ccc(O)cc4[O-])cc31)O[C@@H](C(C)(C)O)C2 ZINC000033832262 291121201 /nfs/dbraw/zinc/12/12/01/291121201.db2.gz GAUFLNQQCSXBPK-GOSISDBHSA-N -1 3 384.384 2.954 1 0 endogenous,in-man GFAFHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2S[C@@H](C)C4)C[C@H](C)N1 ZINC000013888322 207004454 /nfs/dbraw/zinc/00/44/54/207004454.db2.gz LWKWCDOODAUPOG-AXFHLTTASA-N -1 3 391.468 2.520 1 0 GFAFHM c1cc(-c2nnc(SCc3ccc(-c4nnn[n-]4)cc3)o2)cc2c1OCO2 ZINC000084669626 208095380 /nfs/dbraw/zinc/09/53/80/208095380.db2.gz ZZRDSHKJUCIYQL-UHFFFAOYSA-N -1 3 380.389 2.938 1 0 GFAFHM c1cc(-c2nnc(SCc3ccc(-c4nn[n-]n4)cc3)o2)cc2c1OCO2 ZINC000084669626 208095385 /nfs/dbraw/zinc/09/53/85/208095385.db2.gz ZZRDSHKJUCIYQL-UHFFFAOYSA-N -1 3 380.389 2.938 1 0 GFAFHM O=C([O-])[C@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1 ZINC000013911340 207004417 /nfs/dbraw/zinc/00/44/17/207004417.db2.gz HISPCWBBRIZTIO-ROUUACIJSA-N -1 3 378.432 2.888 1 0 GFAFHM Nc1ccccc1-c1nnc(=O)n2c(Br)c(Br)[n-]c12 ZINC000028006829 207333890 /nfs/dbraw/zinc/33/38/90/207333890.db2.gz OUUONACTKAOIGU-UHFFFAOYSA-N -1 3 385.019 2.604 1 0 GFAFHM O=C(c1ccncc1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[n-]c2C1 ZINC000084588043 208092661 /nfs/dbraw/zinc/09/26/61/208092661.db2.gz CRKWQAPCRGNYRI-UHFFFAOYSA-N -1 3 389.390 2.651 1 0 GFAFHM O=C(c1ccncc1)N1CCc2[n-]c(-c3cc4c(F)cccc4[nH]c3=O)nc2C1 ZINC000084588043 208092663 /nfs/dbraw/zinc/09/26/63/208092663.db2.gz CRKWQAPCRGNYRI-UHFFFAOYSA-N -1 3 389.390 2.651 1 0 GFAFHM CCc1cnc(N2CCN(Cc3cc([O-])ccc3Br)CC2)nc1 ZINC000066075960 536059670 /nfs/dbraw/zinc/05/96/70/536059670.db2.gz QKMFYRHRVWMQKT-UHFFFAOYSA-N -1 3 377.286 2.829 1 0 GFAFHM CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1 ZINC000013143720 210053679 /nfs/dbraw/zinc/05/36/79/210053679.db2.gz AMCLCMPJKYHDTR-UHFFFAOYSA-N -1 3 376.413 2.682 1 0 GFAFHM O=c1[nH]c2ncc(-c3ccc(-c4nnn[n-]4)cc3)nc2n1CC1CCCCC1 ZINC000082152437 211163863 /nfs/dbraw/zinc/16/38/63/211163863.db2.gz NNGMJGUIHOKDNH-UHFFFAOYSA-N -1 3 376.424 2.547 1 0 GFAFHM O=c1[nH]c2ncc(-c3ccc(-c4nn[n-]n4)cc3)nc2n1CC1CCCCC1 ZINC000082152437 211163865 /nfs/dbraw/zinc/16/38/65/211163865.db2.gz NNGMJGUIHOKDNH-UHFFFAOYSA-N -1 3 376.424 2.547 1 0 GFAFHM CC(C)(C)[C@@H]1NC(=O)[C@@H](CN([O-])C=O)CCCCCCCCCCNC1=O ZINC000013583406 210071246 /nfs/dbraw/zinc/07/12/46/210071246.db2.gz OGUGPIPQYDYEFE-IAGOWNOFSA-N -1 3 383.533 2.622 1 0 GFAFHM CC1(C)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593598 291119662 /nfs/dbraw/zinc/11/96/62/291119662.db2.gz ICVZNVCTUUYGAV-AUUYWEPGSA-N -1 3 382.412 2.849 1 0 biogenic,in-vitro GFAFHM NC(=O)c1cn(-c2ccc([O-])cc2Cl)c2cc(-c3cccnn3)ccc2c1=O ZINC000027308130 210511254 /nfs/dbraw/zinc/51/12/54/210511254.db2.gz PWFLXMHXXMDHPB-UHFFFAOYSA-N -1 3 392.802 2.906 1 0 GFAFHM COc1cccc2cc([C@H]3SC([N-]C(C)=O)=NN3C(C)=O)c(Cl)nc21 ZINC000098083025 211378057 /nfs/dbraw/zinc/37/80/57/211378057.db2.gz JIBCBBONBHZBKD-OAHLLOKOSA-N -1 3 378.841 2.898 1 0 GFAFHM NC(=O)c1sc2nc(NC3CC3)nc(-c3cc([O-])cc(Cl)c3)c2c1N ZINC000073240600 222268607 /nfs/dbraw/zinc/26/86/07/222268607.db2.gz WCYRSSJUYMQAFK-UHFFFAOYSA-N -1 3 375.841 2.973 1 0 GFAFHM CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N(C)C1CCCCC1)C(C)(C)C ZINC000013537133 210065159 /nfs/dbraw/zinc/06/51/59/210065159.db2.gz QPXLOMRVQSWZQT-SJLPKXTDSA-N -1 3 397.560 2.962 1 0 GFAFHM COc1ccccc1[C@@H](OCCN1CCN(CCC(=O)[O-])CC1)c1ccccc1 ZINC000029326460 209243858 /nfs/dbraw/zinc/24/38/58/209243858.db2.gz RFBAKEBPKRUCSW-QHCPKHFHSA-N -1 3 398.503 2.894 1 0 GFAFHM O=C([O-])COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 ZINC000072128515 211072113 /nfs/dbraw/zinc/07/21/13/211072113.db2.gz PNUSEQHIMPKTMN-UHFFFAOYSA-N -1 3 396.487 2.828 1 0 GFAFHM O=C1NCCN1c1ccc(S(=O)(=O)[N-]c2ccc(OC(F)F)cc2)cc1 ZINC000073141404 211125023 /nfs/dbraw/zinc/12/50/23/211125023.db2.gz SKUZPXBUUICCBZ-UHFFFAOYSA-N -1 3 383.376 2.618 1 0 GFAFHM C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2S[C@H](C)C4)C[C@H](C)N1 ZINC000013888321 210094984 /nfs/dbraw/zinc/09/49/84/210094984.db2.gz LWKWCDOODAUPOG-OUAUKWLOSA-N -1 3 391.468 2.520 1 0 GFAFHM COc1ccc(NC(=O)[N-]c2nc3nncc-3c3nc(-c4ccco4)[nH]n32)cc1 ZINC000013554867 210066854 /nfs/dbraw/zinc/06/68/54/210066854.db2.gz FQZFDCXROFCGHP-UHFFFAOYSA-N -1 3 390.363 2.913 1 0 GFAFHM Cc1cc(Br)cc2c3nc(CN4CC[C@H](O)C4)[n-]c(=O)c3oc21 ZINC000084654390 211173292 /nfs/dbraw/zinc/17/32/92/211173292.db2.gz FDNXNRKRVIHOKQ-JTQLQIEISA-N -1 3 378.226 2.719 1 0 GFAFHM COc1ccccc1[C@H](OCCN1CCN(CCC(=O)[O-])CC1)c1ccccc1 ZINC000029326465 212158146 /nfs/dbraw/zinc/15/81/46/212158146.db2.gz RFBAKEBPKRUCSW-HSZRJFAPSA-N -1 3 398.503 2.894 1 0 GFAFHM COc1ccc(CNC(=O)Nc2nc3ccc(-c4nnn[n-]4)cc3s2)cc1 ZINC000072182485 222216063 /nfs/dbraw/zinc/21/60/63/222216063.db2.gz AYGDBNIQKVIIGQ-UHFFFAOYSA-N -1 3 381.421 2.807 1 0 GFAFHM COc1ccc(CNC(=O)Nc2nc3ccc(-c4nn[n-]n4)cc3s2)cc1 ZINC000072182485 222216065 /nfs/dbraw/zinc/21/60/65/222216065.db2.gz AYGDBNIQKVIIGQ-UHFFFAOYSA-N -1 3 381.421 2.807 1 0 GFAFHM Cn1c2ccccc2c([O-])c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O ZINC000169312684 222532661 /nfs/dbraw/zinc/53/26/61/222532661.db2.gz AQCCNFXUETZHFK-UHFFFAOYSA-N -1 3 391.471 2.639 1 0 GFAFHM CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(F)nc32)CC1)C(=O)[O-] ZINC000058575317 222054817 /nfs/dbraw/zinc/05/48/17/222054817.db2.gz VMTWXOTZXVFSPH-UHFFFAOYSA-N -1 3 384.455 2.610 1 0 GFAFHM CN1N=C(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)CCC1=O ZINC000073224722 222268719 /nfs/dbraw/zinc/26/87/19/222268719.db2.gz BTIURMAWMGWSQB-UHFFFAOYSA-N -1 3 386.411 2.650 1 0 GFAFHM Cc1cc([N-]c2nc(C(=O)N3CCCC3)cn3c(-c4cn[nH]c4)cnc23)sn1 ZINC000072110998 222207148 /nfs/dbraw/zinc/20/71/48/222207148.db2.gz SMAYBYUGIIIPKY-UHFFFAOYSA-N -1 3 394.464 2.864 1 0 GFAFHM COc1ccc(-c2ccn(C[C@H](N)C(=O)[O-])c2-c2ccc(C(N)=O)cc2C)cc1 ZINC000071295713 222180866 /nfs/dbraw/zinc/18/08/66/222180866.db2.gz SVBRRSGCJJMNSP-IBGZPJMESA-N -1 3 393.443 2.650 1 0 GFAFHM O=C(c1cccnc1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[n-]c2C1 ZINC000084587843 222318797 /nfs/dbraw/zinc/31/87/97/222318797.db2.gz UDWJTQCHBDTSFN-UHFFFAOYSA-N -1 3 389.390 2.651 1 0 GFAFHM O=C(c1cccnc1)N1CCc2[n-]c(-c3cc4c(F)cccc4[nH]c3=O)nc2C1 ZINC000084587843 222318799 /nfs/dbraw/zinc/31/87/99/222318799.db2.gz UDWJTQCHBDTSFN-UHFFFAOYSA-N -1 3 389.390 2.651 1 0 GFAFHM