smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1[C@H](O)[C@@H]2OC(=O)c1ccccc1 ZINC000095910487 291114777 /nfs/dbraw/zinc/11/47/77/291114777.db2.gz RJHQYFUSJXOHHZ-UHZRXMQZSA-N 0 1 381.428 2.275 1 0 biogenic,in-vitro GEAFMN NC(=O)c1cccc2c1OC[C@H](c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)C2 ZINC000049066898 205125966 /nfs/dbraw/zinc/12/59/66/205125966.db2.gz SYVSWXTTWVAEAH-CYBMUJFWSA-N 0 1 386.415 2.420 1 0 GEAFMN O=c1[nH]c(CN2CC[C@H](O)C2)nc2c3cc(Br)c(O)cc3oc21 ZINC000084669516 205396859 /nfs/dbraw/zinc/39/68/59/205396859.db2.gz KQQSWEGICVCXSO-ZETCQYMHSA-N 0 1 380.198 2.116 1 0 GEAFMN CN1c2cc(C(=O)NCCN3CCCC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000169309907 205826117 /nfs/dbraw/zinc/82/61/17/205826117.db2.gz PYVFEIJTIUOBFF-NDEPHWFRSA-N 0 1 397.500 2.269 1 0 GEAFMN COc1cc(Br)cc([C@H]2c3c[nH]nc3NC3=C2C(=O)OC3)c1O ZINC000071295245 205280523 /nfs/dbraw/zinc/28/05/23/205280523.db2.gz TXLSUYWLDFEJHY-NSHDSACASA-N 0 1 378.182 2.255 1 0 GEAFMN CCc1nn2c(nc(C)c(S(=O)(=O)Nc3ccc(CC)cc3)c2=O)s1 ZINC000006784625 204204947 /nfs/dbraw/zinc/20/49/47/204204947.db2.gz QLHSPQNJNIMALI-UHFFFAOYSA-N 0 1 378.479 2.385 3 0 GEAFMN CN1c2ccccc2C(=O)NC12CCN(C[C@@H]1COc3ccccc3O1)CC2 ZINC000005549801 204138443 /nfs/dbraw/zinc/13/84/43/204138443.db2.gz URSGOQMZFDRMLW-MRXNPFEDSA-N 0 1 379.460 2.498 1 0 GEAFMN C[N@H+]1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)[O-])cn3CCF)CC2 ZINC000013650312 204501809 /nfs/dbraw/zinc/50/18/09/204501809.db2.gz BIZLICKRCDETKA-OLZOCXBDSA-N 0 1 391.418 2.481 1 0 GEAFMN CCCCNC(=O)OC[C@H](O)Cn1cc(CN(C)CC2CCCCC2)nn1 ZINC000082153247 205389222 /nfs/dbraw/zinc/38/92/22/205389222.db2.gz GJFPCYAMHJJUHN-GOSISDBHSA-N 0 1 381.521 2.177 1 0 GEAFMN CNc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCOCC5)c4n3)ccc2[nH]1 ZINC000082154578 205389868 /nfs/dbraw/zinc/38/98/68/205389868.db2.gz WNCXJXHENRZPRH-UHFFFAOYSA-N 0 1 379.424 2.131 1 0 GEAFMN CCNC(=O)c1ccc(C)c(N2C[C@H]3N=C(NC4CCCC4)S[C@@H]3C2=O)c1 ZINC000029041471 581095835 /nfs/dbraw/zinc/09/58/35/581095835.db2.gz RSSZRZUNYKIVBY-WBVHZDCISA-N 0 1 386.521 2.464 1 0 GEAFMN CNc1nn2c(nc(C)c(CCN(C)C)c2C)c1S(=O)(=O)c1ccccc1 ZINC000073161951 205354845 /nfs/dbraw/zinc/35/48/45/205354845.db2.gz DXJVLOZKCVBNKK-UHFFFAOYSA-N 0 1 387.509 2.325 1 0 GEAFMN CS(=O)(=O)Nc1cc2c(cc1Oc1ccc(S(C)(=O)=O)cc1)C(=O)CC2 ZINC000013744810 204512527 /nfs/dbraw/zinc/51/25/27/204512527.db2.gz HGISIIZYLGEQSK-UHFFFAOYSA-N 0 1 395.458 2.383 1 0 GEAFMN COC(=O)c1c(OC)c(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC ZINC000014761008 204541307 /nfs/dbraw/zinc/54/13/07/204541307.db2.gz BAPCVTZQKDDQAD-UHFFFAOYSA-N 0 1 376.361 2.450 1 0 GEAFMN Cc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)CC2=NCCS2)cc1 ZINC000053226617 205134872 /nfs/dbraw/zinc/13/48/72/205134872.db2.gz PEWNBGBGAKWNRJ-UHFFFAOYSA-N 0 1 384.504 2.075 1 0 GEAFMN COc1cc2ncnc(NNC(=S)NC(=O)c3ccccc3)c2cc1OC ZINC000084709215 205399308 /nfs/dbraw/zinc/39/93/08/205399308.db2.gz AEEQXIANYWLFMJ-UHFFFAOYSA-N 0 1 383.433 2.278 1 0 GEAFMN N[C@H](Cc1cc(F)cc(F)c1)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064528159 136157002 /nfs/dbraw/zinc/15/70/02/136157002.db2.gz NVNIQKOLISHGOO-GOSISDBHSA-N 0 1 397.429 2.127 1 0 GEAFMN CN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc32)CC1 ZINC000034820430 581100026 /nfs/dbraw/zinc/10/00/26/581100026.db2.gz LQCQPBUEUDRVLA-UHFFFAOYSA-N 0 1 395.438 2.156 1 0 GEAFMN COC1=C(OC)[C@H]2C(=O)O[C@H]([C@H]3c4cc5c(cc4CCN3C)OCO5)[C@H]2C=C1 ZINC000095911934 291115251 /nfs/dbraw/zinc/11/52/51/291115251.db2.gz CRAVBINFWZGLSC-RCUQFMMVSA-N 0 1 385.416 2.176 1 0 biogenic,in-vitro GEAFMN CC(=O)N(C(C)=O)c1ccc(CNC(=O)c2c[n-]c3[nH+]c(C)ccc3c2=O)cc1 ZINC000028526598 207343558 /nfs/dbraw/zinc/34/35/58/207343558.db2.gz UINJTCGTOJIYTL-UHFFFAOYSA-N 0 1 392.415 2.473 1 0 GEAFMN COc1cc2c(cc1OC)[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1[C@H](C)C2 ZINC000013820245 207001492 /nfs/dbraw/zinc/00/14/92/207001492.db2.gz SQUYVGWOAPFRMA-KNCCTNLNSA-N 0 1 394.537 2.435 1 0 GEAFMN CCCC(=O)NC(C(=O)OCC)(C(=O)OCC)C(C)=C(O)c1ccccc1 ZINC000026660001 207317171 /nfs/dbraw/zinc/31/71/71/207317171.db2.gz IBOIPPRGPSLONZ-AWEZNQCLSA-N 0 1 377.437 2.287 1 0 GEAFMN CCNC(=O)c1ccc(C)c(N2C[C@@H]3N=C(NC4CCCC4)S[C@@H]3C2=O)c1 ZINC000029041469 207353080 /nfs/dbraw/zinc/35/30/80/207353080.db2.gz RSSZRZUNYKIVBY-RDJZCZTQSA-N 0 1 386.521 2.464 1 0 GEAFMN O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=NCCN2)cc1 ZINC000029133248 207358332 /nfs/dbraw/zinc/35/83/32/207358332.db2.gz LKTCZTBRNBJWBP-UHFFFAOYSA-N 0 1 378.440 2.073 1 0 GEAFMN CN1CCN(Cc2cc(-c3ccc4c(N)cc5n[nH]c(=O)n5c4c3)cs2)CC1 ZINC000084588035 208093509 /nfs/dbraw/zinc/09/35/09/208093509.db2.gz UXQPQUCKOGICTL-UHFFFAOYSA-N 0 1 394.504 2.234 1 0 GEAFMN CCCCCCN1CCN([C@H]2CN(CCc3ccccc3)S(=O)(=O)C2)CC1 ZINC000095571559 208234305 /nfs/dbraw/zinc/23/43/05/208234305.db2.gz LHTJATDAZULNRX-NRFANRHFSA-N 0 1 393.597 2.441 3 0 GEAFMN Cc1cc[nH]c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cnc1-2 ZINC000095594871 208236058 /nfs/dbraw/zinc/23/60/58/208236058.db2.gz FNXLFBXRGZOURC-UHFFFAOYSA-N 0 1 376.416 2.039 1 0 GEAFMN Nc1nc(C[C@@H](O)c2ccccc2C(F)(F)F)c(Br)c(=O)[nH]1 ZINC000096914685 208327048 /nfs/dbraw/zinc/32/70/48/208327048.db2.gz OXVIYOMSGJQTJP-SECBINFHSA-N 0 1 378.148 2.410 1 0 GEAFMN Nc1ccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)nc1 ZINC000095595039 136182450 /nfs/dbraw/zinc/18/24/50/136182450.db2.gz QDBZAEAZSWKCEA-UHFFFAOYSA-N 0 1 375.436 2.047 1 0 GEAFMN O=c1[nH]c2c(c3ccccc31)CCN(S(=O)(=O)CCN1CCCCC1)C2 ZINC000013536368 581101628 /nfs/dbraw/zinc/10/16/28/581101628.db2.gz LQGWGLGOLWASLX-UHFFFAOYSA-N 0 1 375.494 2.114 1 0 GEAFMN CN1CCN(c2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc32)CC1 ZINC000004257452 206510052 /nfs/dbraw/zinc/51/00/52/206510052.db2.gz QQGISTDLURCIFU-UHFFFAOYSA-N 0 1 397.504 2.420 1 0 GEAFMN NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3[nH]cc(Cl)c32)cc1 ZINC000026293039 207311924 /nfs/dbraw/zinc/31/19/24/207311924.db2.gz QAUQDDYMIUOZRA-UHFFFAOYSA-N 0 1 385.854 2.270 1 0 GEAFMN Nc1nc2[nH]cc(CNCc3ccc(I)cc3)c2c(=O)[nH]1 ZINC000029471216 207362829 /nfs/dbraw/zinc/36/28/29/207362829.db2.gz HYJIFUJMAMFWSB-UHFFFAOYSA-N 0 1 395.204 2.140 1 0 GEAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2c(c1)OCCO2 ZINC000095573963 208234093 /nfs/dbraw/zinc/23/40/93/208234093.db2.gz DEEMEUSWISNMSM-GHTZIAJQSA-N 0 1 379.460 2.288 1 0 GEAFMN CC(C)N(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000027862685 207331739 /nfs/dbraw/zinc/33/17/39/207331739.db2.gz UANLCBYVEFXJKH-UHFFFAOYSA-N 0 1 387.867 2.387 1 0 GEAFMN NC(=O)c1cc([C@H](O)CN2CCN(c3ccc(Cl)cc3)CC2)ccc1O ZINC000026994534 207322977 /nfs/dbraw/zinc/32/29/77/207322977.db2.gz ZUUJVRTUHLGCBC-GOSISDBHSA-N 0 1 375.856 2.000 1 0 GEAFMN CNc1nc2cc(-c3cccc(C[C@H](N)C(N)=O)c3)sc2n2c(C)cnc12 ZINC000028950793 207351662 /nfs/dbraw/zinc/35/16/62/207351662.db2.gz ILOYIIQDZQBDDS-ZDUSSCGKSA-N 0 1 380.477 2.316 1 0 GEAFMN CN1CCN(Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)CC1 ZINC000084708263 208097591 /nfs/dbraw/zinc/09/75/91/208097591.db2.gz OOINHKLROPYETD-UHFFFAOYSA-N 0 1 377.242 2.179 1 0 in-vitro GEAFMN COc1cc2c(cc1OC)[C@@]13CC[N@H+]4C/C(=C/CO)[C@H](C[C@H]41)[C@H]1CCC(=O)N2[C@H]13 ZINC000059587975 291115968 /nfs/dbraw/zinc/11/59/68/291115968.db2.gz MTGBFCBIKBUQGV-WDMHUFBOSA-N 0 1 396.487 2.093 1 0 biogenic,in-vitro GEAFMN CCNC(=O)c1ccc(C)c(N2C[C@H]3N=C(NC4CCCC4)S[C@H]3C2=O)c1 ZINC000029041474 207353351 /nfs/dbraw/zinc/35/33/51/207353351.db2.gz RSSZRZUNYKIVBY-NVXWUHKLSA-N 0 1 386.521 2.464 1 0 GEAFMN C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2ccc[nH]c1-2 ZINC000032086540 207391180 /nfs/dbraw/zinc/39/11/80/207391180.db2.gz VBVWWMHZQQUOKJ-CQSZACIVSA-N 0 1 376.416 2.119 1 0 GEAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2 ZINC000014966322 207034726 /nfs/dbraw/zinc/03/47/26/207034726.db2.gz WPAPODFGOZXFLG-UHFFFAOYSA-N 0 1 385.468 2.411 1 0 in-vivo GEAFMN CO[C@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 ZINC000017257716 207088822 /nfs/dbraw/zinc/08/88/22/207088822.db2.gz JSDNZWQQFHOALK-SQCNAZHOSA-N 0 1 375.343 2.299 1 0 GEAFMN O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)C1 ZINC000020177785 207181213 /nfs/dbraw/zinc/18/12/13/207181213.db2.gz FTKVAEAZIKGCJX-HIFRSBDPSA-N 0 1 392.415 2.246 1 0 GEAFMN O=c1c2c(ncn2CCCN2CCOCC2)c2cccnc2n1-c1ccccc1 ZINC000026718242 207317313 /nfs/dbraw/zinc/31/73/13/207317313.db2.gz GMTYKRDEULZMOD-UHFFFAOYSA-N 0 1 389.459 2.458 1 0 GEAFMN CCCC(=O)NC(CC(=O)c1cccc(OC)c1)(C(=O)OCC)C(=O)OCC ZINC000026657252 207317552 /nfs/dbraw/zinc/31/75/52/207317552.db2.gz AXTPTULOWJCGTO-UHFFFAOYSA-N 0 1 393.436 2.049 1 0 GEAFMN CC(=O)Nc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1 ZINC000027854027 207331674 /nfs/dbraw/zinc/33/16/74/207331674.db2.gz CWRQNZXCKKVFTG-MJGOQNOKSA-N 0 1 381.480 2.415 1 0 GEAFMN Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ccc2n1 ZINC000028707362 207345971 /nfs/dbraw/zinc/34/59/71/207345971.db2.gz ZWTXUECSRGSDEG-BZNIZROVSA-N 0 1 389.381 2.136 1 0 GEAFMN C[C@@H](CCCN1C(=O)CC(C)(C)CC1=O)N1CCN(c2ncc(F)cn2)CC1 ZINC000029462142 207363378 /nfs/dbraw/zinc/36/33/78/207363378.db2.gz SOXNWHSPEFIWGX-HNNXBMFYSA-N 0 1 391.491 2.082 1 0 GEAFMN CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@H]42 ZINC000040828997 206263418 /nfs/dbraw/zinc/26/34/18/206263418.db2.gz BECBFSXLBJGONE-DIMUUIPOSA-N 0 1 398.459 2.147 1 0 in-vitro GEAFMN NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc43)n2)c1 ZINC000028950593 207351696 /nfs/dbraw/zinc/35/16/96/207351696.db2.gz KVSWEQSTPCJTSJ-UHFFFAOYSA-N 0 1 381.421 2.488 1 0 GEAFMN Nc1cc(Cn2c3ccc(O)cc3c(-c3ccc[nH]c3=O)c2C(=O)[O-])cc[nH+]1 ZINC000084614530 208094544 /nfs/dbraw/zinc/09/45/44/208094544.db2.gz INSLVEBTRGPZJP-UHFFFAOYSA-N 0 1 376.372 2.426 1 0 GEAFMN C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2O)cc1)C(F)(F)F ZINC000013760149 210090832 /nfs/dbraw/zinc/09/08/32/210090832.db2.gz FTVVTTPQUSNKBN-HNNXBMFYSA-N 0 1 389.351 2.477 1 0 GEAFMN C[N@H+]1[C@@H]2CC[C@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)[O-])cn3C1CC1)CC2 ZINC000013650310 210076286 /nfs/dbraw/zinc/07/62/86/210076286.db2.gz FJWKRSUVHKMSSF-YPMHNXCESA-N 0 1 386.427 2.242 1 0 GEAFMN COc1ccc2c(c1)C[C@@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O ZINC000013471777 210063092 /nfs/dbraw/zinc/06/30/92/210063092.db2.gz GMBUBVLUQFAQMU-TZIWHRDSSA-N 0 1 382.460 2.247 1 0 GEAFMN COC(=O)C1=C[C@@]23C=CC[N@@H+]4CC[C@@]5(c6ccc7c(c6N[C@]15CC2)OCO7)[C@@H]43 ZINC000014827756 291115174 /nfs/dbraw/zinc/11/51/74/291115174.db2.gz IFJMJHZFUMYZHD-DXBBTUNJSA-N 0 1 378.428 2.355 1 0 biogenic,in-vitro GEAFMN CCCCn1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c([O-])c2cccnc21 ZINC000100743175 211390498 /nfs/dbraw/zinc/39/04/98/211390498.db2.gz XLVVGMWYXBVUJZ-GOOCMWNKSA-N 0 1 384.480 2.257 1 0 GEAFMN CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1ccccc1-2 ZINC000013795907 210091349 /nfs/dbraw/zinc/09/13/49/210091349.db2.gz KQVZXNIYADSFGU-UHFFFAOYSA-N 0 1 383.452 2.173 1 0 GEAFMN O=c1[nH]c2ccccc2c(=O)n1CCN1CCC([C@H](O)c2ccccc2)CC1 ZINC000013731468 210086692 /nfs/dbraw/zinc/08/66/92/210086692.db2.gz GGHSWCJJSMUMDL-HXUWFJFHSA-N 0 1 379.460 2.135 1 0 GEAFMN CC[NH2+]C[C@H]1CCN(c2c(F)c(O)c3c(=O)c(C(=O)[O-])cn(CC)c3c2F)C1 ZINC000013649718 210076664 /nfs/dbraw/zinc/07/66/64/210076664.db2.gz PNHCXCTWESNAEJ-SNVBAGLBSA-N 0 1 395.406 2.139 1 0 GEAFMN O=c1cc(N2CCOCC2)nc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)[nH]1 ZINC000084757965 136175193 /nfs/dbraw/zinc/17/51/93/136175193.db2.gz WVVBTZOIMQEYLX-UHFFFAOYSA-N 0 1 379.342 2.092 1 0 GEAFMN O=c1[nH]c2c(c3ccccc31)CN(S(=O)(=O)CCN1CCCCC1)CC2 ZINC000013536365 210064373 /nfs/dbraw/zinc/06/43/73/210064373.db2.gz NRTSRHOHUNUCTH-UHFFFAOYSA-N 0 1 375.494 2.114 1 0 GEAFMN COc1cc([C@@H]2c3c4n[nH]nc4ccc3NC3=COC(=O)C32)cc(OC)c1OC ZINC000071318028 211045425 /nfs/dbraw/zinc/04/54/25/211045425.db2.gz ONKWMOKPWJBFAP-OAHLLOKOSA-N 0 1 394.387 2.352 1 0 GEAFMN Cc1ccc(-n2c(=O)cc(N3CCN(Cc4ccccc4)CC3)[nH]c2=O)cc1 ZINC000059817816 136155756 /nfs/dbraw/zinc/15/57/56/136155756.db2.gz VJSLGRKWJBDITA-UHFFFAOYSA-N 0 1 376.460 2.156 3 0 GEAFMN CNc1nc2[nH]c(-c3cccc(N4CCN(C)CC4)n3)cc2c2c1ncn2C ZINC000073157088 136171510 /nfs/dbraw/zinc/17/15/10/136171510.db2.gz YFRSSQHBXLMDAZ-UHFFFAOYSA-N 0 1 376.468 2.305 1 0 GEAFMN Cc1c2c(OC3CC[NH+](C)CC3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000096911655 136187869 /nfs/dbraw/zinc/18/78/69/136187869.db2.gz MHTHGVSLECYCDW-UHFFFAOYSA-N 0 1 387.480 2.032 1 0 GEAFMN Cc1ccc2c(c1)N(C(=O)N1CCNCC1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796002 210091639 /nfs/dbraw/zinc/09/16/39/210091639.db2.gz KVLYQMWKFGMZDX-UHFFFAOYSA-N 0 1 397.479 2.481 1 0 GEAFMN COc1ccc(C(=O)NCC2(N3CCN(C)CC3)Cc3ccccc3C2)cc1 ZINC000072180153 211081924 /nfs/dbraw/zinc/08/19/24/211081924.db2.gz CWDHNRALFIFGHZ-UHFFFAOYSA-N 0 1 379.504 2.210 1 0 GEAFMN O=c1[nH]c2ccccc2c(=O)n1CCN1CCC([C@@H](O)c2ccccc2)CC1 ZINC000013731471 210086074 /nfs/dbraw/zinc/08/60/74/210086074.db2.gz GGHSWCJJSMUMDL-FQEVSTJZSA-N 0 1 379.460 2.135 1 0 GEAFMN O=C(Cc1ccncc1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1 ZINC000084617176 211170225 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