smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cn2c3c1cccc3OC[C@H]2C1CCCCC1)N1CCNCC1 ZINC000058599979 205276668 /nfs/dbraw/zinc/27/66/68/205276668.db2.gz QWFHZLVKTPWZBG-SFHVURJKSA-N 0 1 353.466 3.201 1 0 FGAFMN COc1ccc(C2Oc3cc(OC)c(OC)cc3C(=O)C2O)cc1OC ZINC000103579968 291072494 /nfs/dbraw/zinc/07/24/94/291072494.db2.gz JRYNOEBZHZTPOT-QGZVFWFLSA-N 0 1 360.362 3.074 1 0 biogenic,in-vitro FGAFMN Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1 ZINC000004238107 204128181 /nfs/dbraw/zinc/12/81/81/204128181.db2.gz HGQGUMCIENCSPZ-UHFFFAOYSA-N 0 1 374.510 3.266 1 0 FGAFMN O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1cccs1 ZINC000004354029 204135502 /nfs/dbraw/zinc/13/55/02/204135502.db2.gz FCBIYVMKAMUMGP-UHFFFAOYSA-N 0 1 367.455 3.494 3 0 FGAFMN C[C@]1(C(=O)Nc2ccc3nc[nH]c3c2)CCN1C(=O)C1(c2ccccc2)CC1 ZINC000061929381 205289811 /nfs/dbraw/zinc/28/98/11/205289811.db2.gz SRFNRXHNKYBGEX-OAQYLSRUSA-N 0 1 374.444 3.224 3 0 FGAFMN Cc1c2oc(CN3CCCC3)cc2cc2c(=O)cc(N3CCOCC3)oc12 ZINC000026577588 136153175 /nfs/dbraw/zinc/15/31/75/136153175.db2.gz GAHOWOFWGXOFQO-UHFFFAOYSA-N 0 1 368.433 3.280 1 0 FGAFMN Cc1c(CNc2cccc(Br)c2)ccc2nc(N)nc(N)c12 ZINC000001768097 204018372 /nfs/dbraw/zinc/01/83/72/204018372.db2.gz QKZKYIOLHFHUEQ-UHFFFAOYSA-N 0 1 358.243 3.477 1 0 FGAFMN CC(C)[C@]1(C)Cc2cc(OCc3nn[nH]n3)c(Cl)c(Cl)c2C1=O ZINC000039220333 205045112 /nfs/dbraw/zinc/04/51/12/205045112.db2.gz IIONFMPBFALGSE-HNNXBMFYSA-N 0 1 355.225 3.487 1 0 FGAFMN CC(=O)Nc1ccc(Cc2ccc(NC(=O)CN3CCCC3)cc2)cc1 ZINC000066079029 205362725 /nfs/dbraw/zinc/36/27/25/205362725.db2.gz NVIZBOINSGBEAP-UHFFFAOYSA-N 0 1 351.450 3.270 1 0 FGAFMN COc1ccc(F)cc1-c1cc(C(=O)Nc2ccc(NC(C)=O)cc2)[nH]n1 ZINC000061930567 205289374 /nfs/dbraw/zinc/28/93/74/205289374.db2.gz WMFUHWFJDWQMIK-UHFFFAOYSA-N 0 1 368.368 3.435 3 0 FGAFMN CN1CCc2cc(Cl)c3[nH]c(=O)[nH]c3c2[C@H]2c3ccccc3CC[C@@H]21 ZINC000003948059 204116387 /nfs/dbraw/zinc/11/63/87/204116387.db2.gz XRFMTVYXVXWQSG-RDJZCZTQSA-N 0 1 353.853 3.444 1 0 FGAFMN CCN1CCC[C@@H]1CNC(=O)c1cc2c(s1)c1cc(C)ccc1[nH]c2=O ZINC000004950804 204179059 /nfs/dbraw/zinc/17/90/59/204179059.db2.gz UOSULOUXHUVWNY-CYBMUJFWSA-N 0 1 369.490 3.265 1 0 FGAFMN O=C1OC=C2Nc3cc4c(cc3[C@@H](c3cc(F)c(F)c(F)c3)C12)OCO4 ZINC000040405530 205069159 /nfs/dbraw/zinc/06/91/59/205069159.db2.gz NICXBQJDCJCLQP-OAHLLOKOSA-N 0 1 361.275 3.201 1 0 FGAFMN COc1cccc2c1OC[C@@H](c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)C2 ZINC000049017035 205167182 /nfs/dbraw/zinc/16/71/82/205167182.db2.gz ILUDIYKWDMIEKX-AWEZNQCLSA-N 0 1 373.416 3.329 1 0 FGAFMN O=C([O-])c1ccc(O)c2ncc(N3CCC[N@H+](C4CCCC4)CC3)cc12 ZINC000169341019 206252388 /nfs/dbraw/zinc/25/23/88/206252388.db2.gz BCVFDGQVERRQPH-UHFFFAOYSA-N 0 1 355.438 3.093 1 0 FGAFMN O=C1C(=C([O-])c2cccs2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102987672 222316532 /nfs/dbraw/zinc/31/65/32/222316532.db2.gz OOHTXEVODQRYSL-WXQHOCMDSA-N 0 1 358.507 3.042 1 0 FGAFMN CN1CC[C@]2([C@]34CCN(C)[C@H]3N(C)c3ccccc34)c3ccccc3N(C)[C@H]12 ZINC000064624409 574415367 /nfs/dbraw/zinc/41/53/67/574415367.db2.gz UEOHDZULNTUKEK-ZJZGAYNASA-N 0 1 374.532 3.085 1 0 endogenous,in-man FGAFMN COc1ccc2nc([S@@](=O)Cc3c(N)cc(C)c(OC)c3C)[nH]c2c1 ZINC000005891975 204229871 /nfs/dbraw/zinc/22/98/71/204229871.db2.gz AQTPDRUJRKIGDI-RUZDIDTESA-N 0 1 359.451 3.087 1 0 FGAFMN CCN(CC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn21 ZINC000040408029 205069691 /nfs/dbraw/zinc/06/96/91/205069691.db2.gz GEVYBKIWECOTKX-UHFFFAOYSA-N 0 1 367.501 3.332 1 0 FGAFMN COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnc2ccccc21 ZINC000045196338 205117162 /nfs/dbraw/zinc/11/71/62/205117162.db2.gz NDNAGLVRQAPTRG-QGZVFWFLSA-N 0 1 361.445 3.248 1 0 FGAFMN Cc1c(Br)[nH]c(-c2nccc3[nH]c(N)nc32)c1Br ZINC000045299755 205119026 /nfs/dbraw/zinc/11/90/26/205119026.db2.gz VBRCDYCWCJBWLE-UHFFFAOYSA-N 0 1 371.036 3.369 1 0 FGAFMN CS(=O)(=O)c1ccc(Nc2nc([C@@H](N)c3ccccc3)cs2)cc1 ZINC000061897478 205288712 /nfs/dbraw/zinc/28/87/12/205288712.db2.gz ZOGBZSKOSCEUMH-INIZCTEOSA-N 0 1 359.476 3.338 3 0 FGAFMN O=C([O-])c1cc(C[N@@H+]2CCc3c(Cl)cccc3C2)c2ccccn2c1=O ZINC000066097806 205363761 /nfs/dbraw/zinc/36/37/61/205363761.db2.gz ZDHPEGSENZRJGA-UHFFFAOYSA-N 0 1 368.820 3.209 1 0 FGAFMN O=C([O-])c1cc(C[N@H+]2CCc3c(Cl)cccc3C2)c2ccccn2c1=O ZINC000066097806 205363766 /nfs/dbraw/zinc/36/37/66/205363766.db2.gz ZDHPEGSENZRJGA-UHFFFAOYSA-N 0 1 368.820 3.209 1 0 FGAFMN COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)ccc1Cl ZINC000040897985 205084277 /nfs/dbraw/zinc/08/42/77/205084277.db2.gz UZCKSUKPWOCZAS-QGZVFWFLSA-N 0 1 371.776 3.446 1 0 FGAFMN COc1cccc2c1C[C@@H](c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)CO2 ZINC000049033931 205167462 /nfs/dbraw/zinc/16/74/62/205167462.db2.gz CQHQWTYHGDSKFU-CYBMUJFWSA-N 0 1 373.416 3.329 1 0 FGAFMN COc1ccc(F)cc1-c1cc(C(=O)N2CCc3ccccc3C2)n[nH]1 ZINC000061906789 205289096 /nfs/dbraw/zinc/28/90/96/205289096.db2.gz JABIYAICTGVLHC-UHFFFAOYSA-N 0 1 351.381 3.423 3 0 FGAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccc(NC(C)=O)cc2)C1C(=O)OC ZINC000001141277 219379462 /nfs/dbraw/zinc/37/94/62/219379462.db2.gz GWFBIOJMCSLYBK-XMGGNUPJSA-N 0 1 358.394 3.066 1 0 FGAFMN CN1CCN(c2nc3ccc(Cl)cc3c(NCc3ccoc3)n2)CC1 ZINC000040848341 136120619 /nfs/dbraw/zinc/12/06/19/136120619.db2.gz VCADIWSEVTZZOR-UHFFFAOYSA-N 0 1 357.845 3.240 1 0 FGAFMN O=C(Nc1ccc(F)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 ZINC000028523895 207965169 /nfs/dbraw/zinc/96/51/69/207965169.db2.gz IQKKYLOHMCQPSX-RTBURBONSA-N 0 1 354.429 3.048 1 0 FGAFMN CCCn1c2nc(N3CCN(C)CC3)ccc2nc1-c1ccccc1OC ZINC000095584082 535594953 /nfs/dbraw/zinc/59/49/53/535594953.db2.gz CIPPTSUPVBOLJO-UHFFFAOYSA-N 0 1 365.481 3.269 1 0 FGAFMN CC(C)[C@@]1(C)Cc2cc(OCc3nn[nH]n3)c(Cl)c(Cl)c2C1=O ZINC000039220334 208207381 /nfs/dbraw/zinc/20/73/81/208207381.db2.gz IIONFMPBFALGSE-OAHLLOKOSA-N 0 1 355.225 3.487 1 0 FGAFMN O=C(Nc1ccc(C(F)(F)F)cc1)c1n[nH]nc1NCc1ccncc1 ZINC000040873657 208273204 /nfs/dbraw/zinc/27/32/04/208273204.db2.gz LBPHTESOYSCSHT-UHFFFAOYSA-N 0 1 362.315 3.083 1 0 FGAFMN CN1CCN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)CC1 ZINC000096907923 132226122 /nfs/dbraw/zinc/22/61/22/132226122.db2.gz HPLMSCYSFNNJJD-UHFFFAOYSA-N 0 1 360.417 3.088 1 0 FGAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc(OC(C)=O)c2)C1C(=O)OC ZINC000096900189 209160583 /nfs/dbraw/zinc/16/05/83/209160583.db2.gz IZZLFFZMDUTGGB-LXMVLSBBSA-N 0 1 359.378 3.033 1 0 FGAFMN Nc1nccc(-c2ccc3[nH]c([C@H]4COc5ccc(F)cc5C4)nc3c2)n1 ZINC000040873922 208272290 /nfs/dbraw/zinc/27/22/90/208272290.db2.gz KNHSCMMTXLGHKZ-CYBMUJFWSA-N 0 1 361.380 3.460 1 0 FGAFMN CC1(C)c2[nH]c3cc(Cl)ccc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3 ZINC000040860697 208272439 /nfs/dbraw/zinc/27/24/39/208272439.db2.gz DXPVAKSJZFQGSS-DQLDELGASA-N 0 1 369.896 3.378 1 0 FGAFMN O=S1(=O)C[C@H](N2CCC(c3ccccc3)CC2)CN1C1CCCCC1 ZINC000095600403 209085313 /nfs/dbraw/zinc/08/53/13/209085313.db2.gz AJFYGTHIQWSHBT-HXUWFJFHSA-N 0 1 362.539 3.213 3 0 FGAFMN CC(C)(C)Sc1nc2cc(N3CCN(CCO)CC3)c(Cl)cc2[nH]1 ZINC000029050067 535033618 /nfs/dbraw/zinc/03/36/18/535033618.db2.gz NXTWTUDFHBDVOS-UHFFFAOYSA-N 0 1 368.934 3.221 1 0 FGAFMN CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccccc1 ZINC000058582410 136131999 /nfs/dbraw/zinc/13/19/99/136131999.db2.gz FUNLPOKPIPLUBX-UHFFFAOYSA-N 0 1 373.522 3.042 1 0 FGAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccc3[nH]c(=S)[nH]c3c2)C1C(=O)OC ZINC000100028498 209207618 /nfs/dbraw/zinc/20/76/18/209207618.db2.gz FGLUUJWDJPTNAY-XERWBJCMSA-N 0 1 373.434 3.273 1 0 FGAFMN Nc1nc(N)c(F)c(-c2nc(-c3ccco3)c(-c3ccncc3)[nH]2)c1F ZINC000012365479 207364612 /nfs/dbraw/zinc/36/46/12/207364612.db2.gz YQJXZKKQJNGAQW-UHFFFAOYSA-N 0 1 354.320 3.236 1 0 FGAFMN O=c1oc2ccc(Cl)cc2n1CCCN1CCN(c2ccccc2)CC1 ZINC000103176065 132237007 /nfs/dbraw/zinc/23/70/07/132237007.db2.gz CTYDRTOCLKBQGT-UHFFFAOYSA-N 0 1 371.868 3.460 1 0 FGAFMN COc1cc2c(cc1O)occ(-c1cc(OC)c(OC)cc1OC)c2=O ZINC000014645923 560223754 /nfs/dbraw/zinc/22/37/54/560223754.db2.gz HCBHUSZRPOFQMN-UHFFFAOYSA-N 0 1 358.346 3.200 1 0 in-vitro FGAFMN COc1cc(F)ccc1-c1cc(C(=O)Nc2ccc(NC(C)=O)cc2)[nH]n1 ZINC000061927329 212027829 /nfs/dbraw/zinc/02/78/29/212027829.db2.gz FKOLBAPYBSGYQV-UHFFFAOYSA-N 0 1 368.368 3.435 3 0 FGAFMN CN(C)c1cccc2c1cccc2S(=O)(=O)Nc1ncc(Cl)cn1 ZINC000013761357 211058756 /nfs/dbraw/zinc/05/87/56/211058756.db2.gz KLFNCMDJCYONOH-UHFFFAOYSA-N 0 1 362.842 3.150 1 0 FGAFMN Cc1noc(C[S@@](=O)C[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1 ZINC000013584894 211041433 /nfs/dbraw/zinc/04/14/33/211041433.db2.gz DYTIBVLSVQCIHS-ROYPQONJSA-N 0 1 367.902 3.016 1 0 FGAFMN COc1ccc2nc([S@@](=O)Cc3nccc(OC(C)C)c3C)[nH]c2c1 ZINC000013603900 211042769 /nfs/dbraw/zinc/04/27/69/211042769.db2.gz MEDNYXVFCDNDOW-RUZDIDTESA-N 0 1 359.451 3.370 1 0 FGAFMN FC(F)(F)c1ccccc1OC1CCN(c2ncc3nc[nH]c3n2)CC1 ZINC000072124843 136142140 /nfs/dbraw/zinc/14/21/40/136142140.db2.gz YHSOKGLZUGZMOD-UHFFFAOYSA-N 0 1 363.343 3.420 1 0 FGAFMN C[C@@H](c1ccncc1)[N@@H+]1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2 ZINC000101366428 222271177 /nfs/dbraw/zinc/27/11/77/222271177.db2.gz MUZLNSIUFMZLMA-DEYWJSPQSA-N 0 1 351.450 3.316 1 0 FGAFMN O=S(=O)(Nc1cncc(-c2cnc3[nH]ccc3c2)c1)c1ccccc1 ZINC000064560190 212040673 /nfs/dbraw/zinc/04/06/73/212040673.db2.gz YXJNCMWPTDBNPS-UHFFFAOYSA-N 0 1 350.403 3.426 1 0 FGAFMN C[C@H](NC1=NC(=O)C2(CCN(Cc3ccccc3)CC2)O1)c1ccccc1 ZINC000028824012 211500283 /nfs/dbraw/zinc/50/02/83/211500283.db2.gz NRFWFEMHRJCYJM-KRWDZBQOSA-N 0 1 363.461 3.285 1 0 FGAFMN C[C@H]1C[C@@H](OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1 ZINC000022926539 211371423 /nfs/dbraw/zinc/37/14/23/211371423.db2.gz SFIMEMADLNGLGG-ILWGZMRPSA-N 0 1 374.569 3.397 1 0 FGAFMN COC(=O)C1C(COc2ccccc2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000013125923 211024136 /nfs/dbraw/zinc/02/41/36/211024136.db2.gz FJVAYWFOTDOMNM-KRWDZBQOSA-N 0 1 372.808 3.200 3 0 FGAFMN O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C[NH2+]CC2 ZINC000027980721 211475642 /nfs/dbraw/zinc/47/56/42/211475642.db2.gz FZYGHFSUGYJBRG-UHFFFAOYSA-N 0 1 356.369 3.152 1 0 FGAFMN COc1ccc(NC(=O)[C@@]2(C)CCN2C2Cc3ccccc3C2)cc1OC ZINC000061897411 212026246 /nfs/dbraw/zinc/02/62/46/212026246.db2.gz OYTIKKUQADTIQB-JOCHJYFZSA-N 0 1 366.461 3.274 3 0 FGAFMN Nc1nc(-c2ccc(OCc3ccccc3)cc2)c(Br)c(=O)[nH]1 ZINC000029553550 211515463 /nfs/dbraw/zinc/51/54/63/211515463.db2.gz FWFVHHRBQWALBG-UHFFFAOYSA-N 0 1 372.222 3.361 1 0 FGAFMN COc1cc([C@@H]2c3c4[nH]ncc4ccc3NC3=COC(=O)C32)ccc1F ZINC000071318753 221342765 /nfs/dbraw/zinc/34/27/65/221342765.db2.gz CGXUKSVEFGRUGX-OAHLLOKOSA-N 0 1 351.337 3.079 1 0 FGAFMN CN1CCN(CCOc2ccc3c4c2ccnc4-c2ccccc2C3=O)CC1 ZINC000071341858 221345099 /nfs/dbraw/zinc/34/50/99/221345099.db2.gz NWDIJOHBBCBVAQ-UHFFFAOYSA-N 0 1 373.456 3.072 1 0 FGAFMN [NH3+]CCCC(=O)N1CCc2cc(Cl)c([O-])cc2[C@H](c2ccccc2)C1 ZINC000013743905 211056748 /nfs/dbraw/zinc/05/67/48/211056748.db2.gz QCFYGJJTWBCGJI-KRWDZBQOSA-N 0 1 358.869 3.301 1 0 FGAFMN O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1 ZINC000013538543 211039953 /nfs/dbraw/zinc/03/99/53/211039953.db2.gz VNVKSDCWJDOWNE-UHFFFAOYSA-N 0 1 373.210 3.442 1 0 FGAFMN CC(=O)NCCCOc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000103298218 222334103 /nfs/dbraw/zinc/33/41/03/222334103.db2.gz LKBUQFJMIZRYTF-GOSISDBHSA-N 0 1 366.461 3.049 1 0 FGAFMN CC(=O)NCCCOc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3 ZINC000103298218 222334107 /nfs/dbraw/zinc/33/41/07/222334107.db2.gz LKBUQFJMIZRYTF-GOSISDBHSA-N 0 1 366.461 3.049 1 0 FGAFMN N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1 ZINC000034804358 211623217 /nfs/dbraw/zinc/62/32/17/211623217.db2.gz WADBSLRRIAJDGK-UHFFFAOYSA-N 0 1 352.438 3.394 1 0 FGAFMN CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1 ZINC000084713785 132199221 /nfs/dbraw/zinc/19/92/21/132199221.db2.gz UMDBIKLFXMBCMH-UHFFFAOYSA-N 0 1 370.888 3.134 1 0 FGAFMN CN1CCN(c2nc3ccc(Cl)cc3c(NCc3ccco3)n2)CC1 ZINC000040380521 136119732 /nfs/dbraw/zinc/11/97/32/136119732.db2.gz BKGSNELMPDFQCW-UHFFFAOYSA-N 0 1 357.845 3.240 1 0 FGAFMN COC(=O)Cn1cc(-c2cccc(Cl)c2)c(O)c2c(=O)cc(OC)cc1-2 ZINC000000581498 219305528 /nfs/dbraw/zinc/30/55/28/219305528.db2.gz CXCSYLLGUQWHHQ-UHFFFAOYSA-N 0 1 373.792 3.209 1 0 FGAFMN CSc1ccc2nc(C(F)(F)F)nc(NN3C(=O)C=C(C)C3=O)c2c1 ZINC000013587560 220077558 /nfs/dbraw/zinc/07/75/58/220077558.db2.gz MGVXOSOWKSCTSQ-UHFFFAOYSA-N 0 1 368.340 3.013 1 0 FGAFMN CC[C@H]1CN(C)C[C@@]2(C(=O)OC)Cc3c4ccccc4[nH]c3C(=O)C[C@@H]12 ZINC000015203396 220149611 /nfs/dbraw/zinc/14/96/11/220149611.db2.gz METLQVFFFUYXNT-PCMMCCAGSA-N 0 1 354.450 3.044 3 0 FGAFMN C[C@@H](NCc1ccccc1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl ZINC000049112372 221019576 /nfs/dbraw/zinc/01/95/76/221019576.db2.gz QICFULGAOAYEPU-GFCCVEGCSA-N 0 1 355.825 3.298 1 0 FGAFMN CNC(=O)c1ccc2cc([C@](O)(c3cnc[nH]3)C(C)C)ccc2c1Cl ZINC000066066329 221239498 /nfs/dbraw/zinc/23/94/98/221239498.db2.gz APPKRPXUNINZJS-IBGZPJMESA-N 0 1 357.841 3.468 1 0 FGAFMN CCCn1c(-c2ccccc2F)nc2ccc(N3CCN(C)CC3)nc21 ZINC000095581775 535578228 /nfs/dbraw/zinc/57/82/28/535578228.db2.gz OXTYBRUTCLFZEY-UHFFFAOYSA-N 0 1 353.445 3.399 1 0 FGAFMN Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1 ZINC000021289852 220356522 /nfs/dbraw/zinc/35/65/22/220356522.db2.gz ANWALZPQHPAZFO-UHFFFAOYSA-N 0 1 366.440 3.474 1 0 in-vivo FGAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc3nonc32)C1C(=O)OC(C)C ZINC000100370931 222242966 /nfs/dbraw/zinc/24/29/66/222242966.db2.gz JQAWPABXYQAHHT-ORMOWBNMSA-N 0 1 371.393 3.423 1 0 FGAFMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000000985456 219350180 /nfs/dbraw/zinc/35/01/80/219350180.db2.gz NPYOUXKREMVCHM-SFHVURJKSA-N 0 1 352.390 3.024 3 0 FGAFMN C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CCCCCCC[C@@H](O)CC(=O)[O-])CC[N@@H+]12 ZINC000085488296 291072961 /nfs/dbraw/zinc/07/29/61/291072961.db2.gz BNVBPCHYPWGIAO-LTFXXXRZSA-N 0 1 355.519 3.177 1 0 biogenic,in-vitro FGAFMN CC(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813357 220095486 /nfs/dbraw/zinc/09/54/86/220095486.db2.gz IUUJGHBXCLUSHQ-NRFANRHFSA-N 0 1 360.461 3.390 1 0 FGAFMN C=C1N=C(C)C(C(=O)OC(C)C)[C@H](c2cccc3nonc32)C1C(=O)OC ZINC000022001248 220374628 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COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC)n[nH]2)cc1OC ZINC000061897520 212026827 /nfs/dbraw/zinc/02/68/27/212026827.db2.gz VNXOLSYFIPTFPB-UHFFFAOYSA-N 0 1 371.368 3.494 3 0 FGAFMN COc1cc([S@@](C)=O)ccc1-c1nc2cc3c(cc2[nH]1)NC(=O)C3(C)C ZINC000029307977 211510639 /nfs/dbraw/zinc/51/06/39/211510639.db2.gz QWQSYPLDOIAGAG-SANMLTNESA-N 0 1 369.446 3.206 1 0 FGAFMN CC(C)OC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000021324200 211311009 /nfs/dbraw/zinc/31/10/09/211311009.db2.gz LNWUPBXWYOANKB-UHFFFAOYSA-N 0 1 350.462 3.326 3 0 FGAFMN CC(C)c1csc(CN2CCN(CCc3ccccc3)[C@@H](CCO)C2)n1 ZINC000020541177 211285124 /nfs/dbraw/zinc/28/51/24/211285124.db2.gz GXYGMYVYRCYUNI-IBGZPJMESA-N 0 1 373.566 3.378 3 0 FGAFMN O=C([O-])c1ccc(CC(=O)N[C@@H](c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000013832008 211062412 /nfs/dbraw/zinc/06/24/12/211062412.db2.gz YGGZWMQIVTXPPA-HXUWFJFHSA-N 0 1 352.434 3.228 1 0 FGAFMN COc1ccc2c3c(c(=O)oc2c1OC)CN(Cc1ccccc1)CC3 ZINC000013764620 211058966 /nfs/dbraw/zinc/05/89/66/211058966.db2.gz ITUXESRMFODXIB-UHFFFAOYSA-N 0 1 351.402 3.369 1 0 FGAFMN C[C@H](c1ccncc1)[N@@H+]1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2 ZINC000101366432 222272130 /nfs/dbraw/zinc/27/21/30/222272130.db2.gz MUZLNSIUFMZLMA-XUMLPFHTSA-N 0 1 351.450 3.316 1 0 FGAFMN O=S(=O)(c1c2cc(Cl)ccc2[nH]c1C1=NCCN1)c1ccccc1 ZINC000006581572 581102279 /nfs/dbraw/zinc/10/22/79/581102279.db2.gz APPCBFIMNYYQRC-UHFFFAOYSA-N 0 1 359.838 3.004 1 0 FGAFMN COc1ccc2nc([S@](=O)Cc3nccc(OC(C)C)c3C)[nH]c2c1 ZINC000013603902 220078022 /nfs/dbraw/zinc/07/80/22/220078022.db2.gz MEDNYXVFCDNDOW-VWLOTQADSA-N 0 1 359.451 3.370 1 0 FGAFMN CCN1CCN(c2nc(C)nc3nc(-c4ccccc4Cl)[nH]c32)CC1 ZINC000084713786 132199135 /nfs/dbraw/zinc/19/91/35/132199135.db2.gz BWTWHSMZCKTAOD-UHFFFAOYSA-N 0 1 356.861 3.124 1 0 FGAFMN O=C1C(=C([O-])c2cccs2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102987676 222316882 /nfs/dbraw/zinc/31/68/82/222316882.db2.gz OOHTXEVODQRYSL-JMIFQINSSA-N 0 1 358.507 3.042 1 0 FGAFMN C[C@@]1(CC2CCCCC2)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593587 291072942 /nfs/dbraw/zinc/07/29/42/291072942.db2.gz DNICCXQXGLXWKX-NQIIRXRSSA-N 0 1 374.433 3.016 1 0 biogenic,in-vitro FGAFMN COc1cc([C@H]2CC(c3ccc(N(C)C)cc3)=NN2)cc(OC)c1OC ZINC000058582856 221121979 /nfs/dbraw/zinc/12/19/79/221121979.db2.gz BMUJFZPBYUTHJY-QGZVFWFLSA-N 0 1 355.438 3.217 1 0 FGAFMN O=C(Nc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)nc1)C(F)(F)Cl ZINC000064512579 221147245 /nfs/dbraw/zinc/14/72/45/221147245.db2.gz JAEFDZMWABSAGW-UHFFFAOYSA-N 0 1 368.649 3.033 1 0 FGAFMN N[C@@H](CO)c1csc(NC(=O)Nc2ccccc2Cc2ccccc2)n1 ZINC000061906495 221136384 /nfs/dbraw/zinc/13/63/84/221136384.db2.gz IWHAUUURPLOHPC-HNNXBMFYSA-N 0 1 368.462 3.370 3 0 FGAFMN COc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1 ZINC000071316907 221341563 /nfs/dbraw/zinc/34/15/63/221341563.db2.gz JWDZDXFXHWMSGR-QGZVFWFLSA-N 0 1 363.461 3.090 1 0 FGAFMN CN1CCN(c2nc3ccc(Cl)cc3c(NCc3nccs3)n2)CC1 ZINC000040380162 136119758 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