smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2ccc([C@](O)(c3cnc[nH]3)C(C)C)cc2cc1OC ZINC000033974951 202270947 /nfs/dbraw/zinc/27/09/47/202270947.db2.gz BTLRYDPMPQJNBN-IBGZPJMESA-N 0 1 326.396 3.472 1 0 EGAFMN CN1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1 ZINC000026668349 202146367 /nfs/dbraw/zinc/14/63/67/202146367.db2.gz URZPDWAADSKBHJ-UEVCKROQSA-N 0 1 348.490 3.452 1 0 EGAFMN CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2ccc(F)cc21 ZINC000028385532 202170760 /nfs/dbraw/zinc/17/07/60/202170760.db2.gz CTCLQOSVYZEXJP-UHFFFAOYSA-N 0 1 346.427 3.175 1 0 EGAFMN Nc1nc(-c2ccc(-c3ccccc3)cc2)c(Br)c(=O)[nH]1 ZINC000029545599 202189085 /nfs/dbraw/zinc/18/90/85/202189085.db2.gz LCLOKVLVPZSBRO-UHFFFAOYSA-N 0 1 342.196 3.449 1 0 EGAFMN COc1cccc(C)c1-c1nc2cc(N3CCN(C)CC3)ccc2[nH]1 ZINC000587785684 1298053771 /nfs/dbraw/zinc/05/37/71/1298053771.db2.gz FLDJEICNGWYEQT-UHFFFAOYSA-N 0 1 336.439 3.299 1 0 EGAFMN CCN1CCN([C@@H]2Cn3cccc3Sc3ccc(F)cc32)CC1 ZINC000022925243 202095274 /nfs/dbraw/zinc/09/52/74/202095274.db2.gz HXNZZHNYAXGYCA-MRXNPFEDSA-N 0 1 331.460 3.471 1 0 EGAFMN COc1ccc(OC)c(Sc2ccc(NC3=NCCN3)cc2)c1 ZINC000025999090 202137360 /nfs/dbraw/zinc/13/73/60/202137360.db2.gz WJGLKANVRMMWPC-UHFFFAOYSA-N 0 1 329.425 3.226 1 0 EGAFMN O=S(=O)(c1cccc(Cl)c1)n1c2ccccc2c2c1CNCC2 ZINC000028524907 202171844 /nfs/dbraw/zinc/17/18/44/202171844.db2.gz MNZVXVZLOMUAKB-UHFFFAOYSA-N 0 1 346.839 3.177 1 0 EGAFMN COc1ccccc1-c1nc2ccccc2c(N2CCN(C)CC2)n1 ZINC000004265926 536972465 /nfs/dbraw/zinc/97/24/65/536972465.db2.gz WHXVCRCGEXFWOP-UHFFFAOYSA-N 0 1 334.423 3.057 1 0 EGAFMN Fc1ccc([C@@H]2NCCO[C@@]23COC[C@H](c2ccccc2)C3)cc1 ZINC000026567105 202144879 /nfs/dbraw/zinc/14/48/79/202144879.db2.gz QRJPLDUCXKIQHR-HOJAQTOUSA-N 0 1 327.399 3.430 1 0 EGAFMN CCS(=O)(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1 ZINC000028896711 202178648 /nfs/dbraw/zinc/17/86/48/202178648.db2.gz WORJDQYJBWCTNC-UHFFFAOYSA-N 0 1 345.449 3.471 1 0 EGAFMN COc1cc(Cl)ccc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587067031 1298053366 /nfs/dbraw/zinc/05/33/66/1298053366.db2.gz YNQSOUHAWAFSTK-UHFFFAOYSA-N 0 1 329.743 3.223 1 0 EGAFMN Cc1noc(NS(=O)(=O)c2cc(C)ccc2C)c1Br ZINC000026470965 202143722 /nfs/dbraw/zinc/14/37/22/202143722.db2.gz WTGDNWTUNLFQFJ-UHFFFAOYSA-N 0 1 345.218 3.163 1 0 EGAFMN COc1ccc([C@H]2/C=C/CNCC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000036388512 202324248 /nfs/dbraw/zinc/32/42/48/202324248.db2.gz ILKVIYVFELVTSI-LSTKMXGYSA-N 0 1 340.398 3.064 1 0 EGAFMN Cc1cccc(C)c1-c1ccc2c(c1)nc(N)nc2N1CCN(C)CC1 ZINC000073224590 203260725 /nfs/dbraw/zinc/26/07/25/203260725.db2.gz JYNVTOGGFAIUOG-UHFFFAOYSA-N 0 1 347.466 3.248 1 0 EGAFMN C[NH+](C)CCCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000028565620 202172193 /nfs/dbraw/zinc/17/21/93/202172193.db2.gz XOMHCAUGPGDGHT-UHFFFAOYSA-N 0 1 339.391 3.496 1 0 EGAFMN CCCCc1cc(C(=O)Nc2nn[nH]n2)nc(-c2cccc(C)c2)c1 ZINC000029315690 202184617 /nfs/dbraw/zinc/18/46/17/202184617.db2.gz KEIYEEUFVXXOLR-UHFFFAOYSA-N 0 1 336.399 3.165 1 0 EGAFMN CCCCOc1ccc(-c2ccc(NC(=O)[C@@](C)(N)CO)cc2)cc1 ZINC000035930414 202310203 /nfs/dbraw/zinc/31/02/03/202310203.db2.gz XJYOQTRXKFNNDN-FQEVSTJZSA-N 0 1 342.439 3.181 1 0 EGAFMN COc1c(O)cc(O)c2c(=O)c(OC)c(-c3ccc(C)cc3)oc12 ZINC000095099374 560062446 /nfs/dbraw/zinc/06/24/46/560062446.db2.gz BRQLNEYSTDBILN-UHFFFAOYSA-N 0 1 328.320 3.197 1 0 biogenic,in-vitro EGAFMN CCc1c(C)sc(NS(=O)(=O)C2CCCCC2)c1C(=O)OC ZINC000095603820 1292944895 /nfs/dbraw/zinc/94/48/95/1292944895.db2.gz QINVGGMJSOQYFA-UHFFFAOYSA-N 0 1 345.486 3.480 1 0 EGAFMN CN1CCN(C[C@@H]2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1 ZINC000026668345 202146182 /nfs/dbraw/zinc/14/61/82/202146182.db2.gz URZPDWAADSKBHJ-WWPVKYPJSA-N 0 1 348.490 3.452 1 0 EGAFMN CCC1=C(C)N[C@@H](OC)C(CCCN2C(=O)c3ccccc3C2=O)=C1 ZINC000027206969 202152589 /nfs/dbraw/zinc/15/25/89/202152589.db2.gz WGXRHKGDNSEANH-SFHVURJKSA-N 0 1 340.423 3.249 1 0 EGAFMN COc1ccc2c3c1O[C@H]1c4oc(C)cc4C[C@@H]4[C@H](C2)N(C)CC[C@@]314 ZINC000029230962 202183300 /nfs/dbraw/zinc/18/33/00/202183300.db2.gz BQHDNRWYTDCCBR-UGCQDJOBSA-N 0 1 337.419 3.401 1 0 EGAFMN COc1ccc(-c2cc(/C=C3/CN4CCC3CC4)on2)cc1OC ZINC000026673836 202146564 /nfs/dbraw/zinc/14/65/64/202146564.db2.gz LITSQTSJSLZVPA-DHDCSXOGSA-N 0 1 326.396 3.468 1 0 EGAFMN CCOc1ccc2nc([S@](=O)Cc3cc(C)ccc3N)[nH]c2c1 ZINC000028228975 202167183 /nfs/dbraw/zinc/16/71/83/202167183.db2.gz YNZZHOUIQLHHBQ-QHCPKHFHSA-N 0 1 329.425 3.160 1 0 EGAFMN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)c5[nH]ncc5C[C@@]43C)[C@H]1CC[C@@H]2O ZINC000031829861 202211291 /nfs/dbraw/zinc/21/12/91/202211291.db2.gz BPEDWBXBKASWAM-KKBSSTPYSA-N 0 1 328.456 3.368 1 0 EGAFMN CC(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 ZINC000033362985 202260107 /nfs/dbraw/zinc/26/01/07/202260107.db2.gz WTFAUNAWIYLDCO-HNAYVOBHSA-N 0 1 343.496 3.136 3 0 EGAFMN CC1=C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)[C@H]4OCCN4[C@@H]5[C@H]2C[C@H]1C[C@H]36 ZINC000095918717 560054417 /nfs/dbraw/zinc/05/44/17/560054417.db2.gz UUSVVFZDHJBYKC-YFDYARAVSA-N 0 1 339.479 3.395 1 0 biogenic,in-vitro EGAFMN C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1 ZINC000013491359 581094843 /nfs/dbraw/zinc/09/48/43/581094843.db2.gz DUKNIHFTDAXJON-DZDCQFRTSA-N 0 1 335.451 3.047 1 0 EGAFMN C=C1N=C(C)C(C(=O)OCC)[C@@H](c2ccccn2)C1C(=O)OCC ZINC000100015294 219087929 /nfs/dbraw/zinc/08/79/29/219087929.db2.gz RKSPDRGYXVCSEC-GDGUIRGDSA-N 0 1 330.384 3.283 1 0 EGAFMN Nc1nccc(-c2ccc3[nH]c([C@@H]4COc5ccccc5C4)nc3c2)n1 ZINC000040847209 213392931 /nfs/dbraw/zinc/39/29/31/213392931.db2.gz WHRSQWOTNWLODD-AWEZNQCLSA-N 0 1 343.390 3.321 1 0 EGAFMN CC(C)N(C(=O)c1ccccc1)c1cccc(N2CCN(C)CC2)c1 ZINC000058582387 534958043 /nfs/dbraw/zinc/95/80/43/534958043.db2.gz VSFXUCDFLJYLPS-UHFFFAOYSA-N 0 1 337.467 3.494 1 0 EGAFMN Nc1ccccc1C[S@](=O)c1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000004626767 210234563 /nfs/dbraw/zinc/23/45/63/210234563.db2.gz UGKMCQHLFFFFPX-HSZRJFAPSA-N 0 1 339.342 3.472 1 0 EGAFMN COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)c(OC)c1 ZINC000014759004 560225415 /nfs/dbraw/zinc/22/54/15/560225415.db2.gz CFHCVJYTPSPHJZ-UHFFFAOYSA-N 0 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMN O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccc(F)cc1 ZINC000053293935 214174723 /nfs/dbraw/zinc/17/47/23/214174723.db2.gz PNNIVLLCRGDMGW-UHFFFAOYSA-N 0 1 335.136 3.112 1 0 EGAFMN O=S1(=O)c2ccccc2C(O)=CN1Cc1ccc2ccccc2c1 ZINC000003630079 210068703 /nfs/dbraw/zinc/06/87/03/210068703.db2.gz TVRVBUDTMISAFE-UHFFFAOYSA-N 0 1 337.400 3.227 1 0 EGAFMN C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@@H]2N(C)C1 ZINC000027431636 581094809 /nfs/dbraw/zinc/09/48/09/581094809.db2.gz DUKNIHFTDAXJON-AEVLCDIHSA-N 0 1 335.451 3.047 1 0 EGAFMN O=c1cc([O-])n(-c2cccc(C(F)(F)F)c2)c(=O)n1C1CCCC1 ZINC000101678082 219154837 /nfs/dbraw/zinc/15/48/37/219154837.db2.gz BPHFQSNAQYOYJQ-UHFFFAOYSA-N 0 1 340.301 3.333 1 0 EGAFMN C[C@@H]1CC[C@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678248 219155209 /nfs/dbraw/zinc/15/52/09/219155209.db2.gz PROGJMDSZVGORE-DOMZBBRYSA-N 0 1 348.830 3.252 1 0 EGAFMN COc1ccc2c3c1O[C@H]1c4oc(C)cc4C[C@H]4[C@@H](C2)N(C)CC[C@]314 ZINC000040670315 213366363 /nfs/dbraw/zinc/36/63/63/213366363.db2.gz BQHDNRWYTDCCBR-YQMDMEMYSA-N 0 1 337.419 3.401 1 0 EGAFMN Nc1nc(N)c2c(n1)CC[C@H](CNc1c(Cl)cccc1Cl)C2 ZINC000003814878 210076224 /nfs/dbraw/zinc/07/62/24/210076224.db2.gz YATOXASERWLJFG-QMMMGPOBSA-N 0 1 338.242 3.165 1 0 EGAFMN c1cc2c(N3CCN(Cc4ccccc4)CC3)nc3cccnc3n2c1 ZINC000053294322 132187429 /nfs/dbraw/zinc/18/74/29/132187429.db2.gz QMPYBDXJTRQRLN-UHFFFAOYSA-N 0 1 343.434 3.205 1 0 EGAFMN COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 ZINC000367940501 168286820 /nfs/dbraw/zinc/28/68/20/168286820.db2.gz DZVVILNLBYEMDU-STQMWFEESA-N 0 1 335.835 3.253 1 0 EGAFMN C[C@H]1CCC[C@@H]1n1c([O-])cc(=O)n(CCc2ccc(Cl)cc2)c1=O ZINC000101678281 219154630 /nfs/dbraw/zinc/15/46/30/219154630.db2.gz ZBMFHOJQGNDBJA-WFASDCNBSA-N 0 1 348.830 3.252 1 0 EGAFMN Nc1nc(-c2ccc(Cl)c(Cl)c2)c(Br)c(=O)[nH]1 ZINC000003653772 210072039 /nfs/dbraw/zinc/07/20/39/210072039.db2.gz ZUTMRDOREZJGSK-UHFFFAOYSA-N 0 1 334.988 3.088 1 0 EGAFMN COc1ccc(Oc2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1 ZINC000014811471 290993409 /nfs/dbraw/zinc/99/34/09/290993409.db2.gz ZFSSSVBLDHAXFV-UHFFFAOYSA-N 0 1 330.292 3.014 1 0 biogenic,in-vitro EGAFMN Cc1noc(-c2ccc(C)c(S(=O)(=O)Nc3cccnc3)c2)c1C ZINC000020580436 212149790 /nfs/dbraw/zinc/14/97/90/212149790.db2.gz OISPDAXQRXWQHW-UHFFFAOYSA-N 0 1 343.408 3.463 1 0 EGAFMN Cc1cn2c3c1cc(Cl)cc3C(=O)N([C@@H]1CN3CCC1CC3)CC2 ZINC000166505582 226160758 /nfs/dbraw/zinc/16/07/58/226160758.db2.gz VVNHBZRFRXWLFQ-QGZVFWFLSA-N 0 1 343.858 3.153 1 0 EGAFMN CCC(=O)N[C@H](c1ccco1)C1=CC(Cl)[C@H]2CCCN[C@@H]2C1=O ZINC000169313013 528415168 /nfs/dbraw/zinc/41/51/68/528415168.db2.gz FMQNNZFTQVYAJX-VFVAKGGASA-N 0 1 336.819 3.164 1 0 EGAFMN COc1cc2c(cc1OC)[C@@H]1CN(C)[C@H](C2)c2cc3c(cc21)OCO3 ZINC000014421006 560221276 /nfs/dbraw/zinc/22/12/76/560221276.db2.gz CHGJYZLWIIUFAG-JKSUJKDBSA-N 0 1 339.391 3.107 1 0 biogenic,in-vitro EGAFMN CNC(=O)c1ccc2cc([C@](O)(c3cnc[nH]3)C(C)C)ccc2c1C ZINC000066066331 215005218 /nfs/dbraw/zinc/00/52/18/215005218.db2.gz AMRRJPLOMQHTQO-FQEVSTJZSA-N 0 1 337.423 3.123 1 0 EGAFMN C=Cc1ccc(C(=O)OCC)c(NS(=O)(=O)c2ccccc2)c1 ZINC000103238857 219273653 /nfs/dbraw/zinc/27/36/53/219273653.db2.gz JAEDWHSEHMTCCM-UHFFFAOYSA-N 0 1 331.393 3.307 1 0 EGAFMN CC(C)[C@@H]1C[N@@H+](Cc2cnc(C3CCCCC3)nc2)C[C@H]1C(=O)[O-] ZINC000091819059 218070557 /nfs/dbraw/zinc/07/05/57/218070557.db2.gz GRRJTAFYWNXANP-DLBZAZTESA-N 0 1 331.460 3.313 1 0 EGAFMN CN1CCN(C[C@@H](c2csc(Cl)c2)C2(O)CCCCC2)CC1 ZINC000038357080 213207099 /nfs/dbraw/zinc/20/70/99/213207099.db2.gz KHYNNQYNYMSTIB-HNNXBMFYSA-N 0 1 342.936 3.428 1 0 EGAFMN O=C1c2cccc3c(Cl)ccc(c32)C(=O)N1[C@@H]1CN2CCC1CC2 ZINC000003782118 210074771 /nfs/dbraw/zinc/07/47/71/210074771.db2.gz GAPQCBSEPJGDFN-MRXNPFEDSA-N 0 1 340.810 3.183 1 0 EGAFMN C=C1N=C(C)C(C(=O)OCC)[C@H](c2ccccn2)C1C(=O)OCC ZINC000100015298 219088011 /nfs/dbraw/zinc/08/80/11/219088011.db2.gz RKSPDRGYXVCSEC-DXFLKOCDSA-N 0 1 330.384 3.283 1 0 EGAFMN COC(=O)c1cc2[nH]c(-c3ccc(C)cc3OC)nc2cc1OC ZINC000587925380 1298054318 /nfs/dbraw/zinc/05/43/18/1298054318.db2.gz NUVCOCSHKPRTJC-UHFFFAOYSA-N 0 1 326.352 3.342 1 0 EGAFMN N[C@H](C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)cc1 ZINC000062224878 214706821 /nfs/dbraw/zinc/70/68/21/214706821.db2.gz KAEBHMJJUDBKAM-INIZCTEOSA-N 0 1 326.787 3.369 1 0 EGAFMN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccnc2)n2ncnc2N1 ZINC000101626984 219148426 /nfs/dbraw/zinc/14/84/26/219148426.db2.gz MJFQQSNRQAJFKJ-IBOXJLQUSA-N 0 1 339.399 3.487 1 0 EGAFMN Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(Cl)c(Cl)c1)C2 ZINC000003814890 210076713 /nfs/dbraw/zinc/07/67/13/210076713.db2.gz QOFUANCNUPCYME-QMMMGPOBSA-N 0 1 338.242 3.165 1 0 EGAFMN COc1cc(-c2nc(CN3CCCCC3)co2)cc(OC)c1OC ZINC000072101904 216008680 /nfs/dbraw/zinc/00/86/80/216008680.db2.gz TXSQNKZZVLZKIR-UHFFFAOYSA-N 0 1 332.400 3.353 1 0 EGAFMN C=C1N=C(C)C(C(=O)OCC)[C@H](c2ccccn2)C1C(=O)OCC ZINC000019201792 212003946 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