smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCS(=O)(=O)Nc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1 ZINC000218642315 206372288 /nfs/dbraw/zinc/37/22/88/206372288.db2.gz LLWXIXPYAGWPKT-OAHLLOKOSA-N 0 0 360.479 3.556 40 70 FHIBRN CCOc1ccc(CCCNC(=O)[C@H](C)Oc2ccc(OC)cc2)cc1 ZINC000218750181 206373145 /nfs/dbraw/zinc/37/31/45/206373145.db2.gz KVUNUESMSVPIMA-INIZCTEOSA-N 0 0 357.450 3.610 40 70 FHIBRN CC[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000217853772 206365110 /nfs/dbraw/zinc/36/51/10/206365110.db2.gz FFTCGUBHJYMAEP-MRXNPFEDSA-N 0 0 351.855 3.625 40 70 FHIBRN CCc1ccc(N2CCO[C@H]2c2cn(Cc3ccccc3F)nn2)cc1 ZINC000216768740 263457924 /nfs/dbraw/zinc/45/79/24/263457924.db2.gz MBWIZLTXLUBLNI-FQEVSTJZSA-N 0 0 352.413 3.563 40 70 FHIBRN COc1ccccc1/C=C/C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 ZINC000217969049 524313867 /nfs/dbraw/zinc/31/38/67/524313867.db2.gz KTQNBVGEEBVQSG-DHZHZOJOSA-N 0 0 369.808 3.728 40 70 FHIBRN COc1ccccc1OCC(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000217945924 524665637 /nfs/dbraw/zinc/66/56/37/524665637.db2.gz AXXZITDTZVXJGQ-UHFFFAOYSA-N 0 0 361.397 3.944 40 70 FHIBRN Cc1ccc(-c2noc(CNC(=O)CSCc3ccccc3C)n2)cc1 ZINC000218018727 525879675 /nfs/dbraw/zinc/87/96/75/525879675.db2.gz FVMKXJNNCVCSLP-UHFFFAOYSA-N 0 0 367.474 3.903 40 70 FHIBRN COc1ccc(-c2nnc(C3CCN(C(=O)c4cccs4)CC3)o2)cc1 ZINC000216636703 568132680 /nfs/dbraw/zinc/13/26/80/568132680.db2.gz UDQNNRNOHJAAMC-UHFFFAOYSA-N 0 0 369.446 3.827 40 70 FHIBRN O=C(c1cccs1)N1CCC[C@@H](c2nnc(-c3ccccc3F)o2)C1 ZINC000216645565 568133093 /nfs/dbraw/zinc/13/30/93/568133093.db2.gz MDJDDZVATSSENC-GFCCVEGCSA-N 0 0 357.410 3.957 40 70 FHIBRN COc1ccccc1-c1nnc([C@@H]2CCCN(C(=O)c3cccs3)C2)o1 ZINC000216652269 568133408 /nfs/dbraw/zinc/13/34/08/568133408.db2.gz RPJNGKAGIOISLJ-CYBMUJFWSA-N 0 0 369.446 3.827 40 70 FHIBRN COc1ccccc1N1CCO[C@@H]1c1cn(Cc2ccc(Cl)cc2)nn1 ZINC000216762944 568138224 /nfs/dbraw/zinc/13/82/24/568138224.db2.gz WCHJVBAATAZLPV-LJQANCHMSA-N 0 0 370.840 3.524 40 70 FHIBRN Clc1ccc(Cn2cc([C@@H]3OCCN3Cc3ccccc3)nn2)cc1 ZINC000216772404 568138651 /nfs/dbraw/zinc/13/86/51/568138651.db2.gz NMOGVDCMRJOSRC-IBGZPJMESA-N 0 0 354.841 3.511 40 70 FHIBRN COCCN1C(=O)CS[C@@H]1c1ccn(-c2cccc(C(F)(F)F)c2)c1 ZINC000216679240 222667876 /nfs/dbraw/zinc/66/78/76/222667876.db2.gz LTRQANXJGOMSJM-MRXNPFEDSA-N 0 0 370.396 3.717 40 70 FHIBRN CC[C@H](NC(=O)c1ccc(C)c(NS(C)(=O)=O)c1)c1ccc(C)cc1C ZINC000218589145 206371915 /nfs/dbraw/zinc/37/19/15/206371915.db2.gz OGKOIOSJXZWSHL-SFHVURJKSA-N 0 0 374.506 3.864 40 70 FHIBRN CCOc1ccc(CNC(=O)[C@@H](C)Oc2ccc(OC)cc2)cc1OCC ZINC000218748561 206373272 /nfs/dbraw/zinc/37/32/72/206373272.db2.gz DTLOOJDOIFWCPC-OAHLLOKOSA-N 0 0 373.449 3.576 40 70 FHIBRN COc1ccc(-c2nnc([C@H]3CCCN(C(=O)c4cccs4)C3)o2)cc1 ZINC000216656606 206359252 /nfs/dbraw/zinc/35/92/52/206359252.db2.gz HPVOJLMLDOPAFW-AWEZNQCLSA-N 0 0 369.446 3.827 40 70 FHIBRN COc1ccc(OCC(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1 ZINC000217841103 206365473 /nfs/dbraw/zinc/36/54/73/206365473.db2.gz NERBKIUUCWZCLH-GOSISDBHSA-N 0 0 355.434 3.801 40 70 FHIBRN COc1ccc2c(c1)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)CC(C)(C)O2 ZINC000218175793 206368925 /nfs/dbraw/zinc/36/89/25/206368925.db2.gz XYSOLHDXMPNSHB-SFHVURJKSA-N 0 0 371.433 3.745 40 70 FHIBRN CC[C@H](NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(C)cc1C ZINC000218337215 206370439 /nfs/dbraw/zinc/37/04/39/206370439.db2.gz IPYHTVAOBKBBSM-IBGZPJMESA-N 0 0 374.506 3.580 40 70 FHIBRN CC[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccc(C)cc1C ZINC000218403655 206371090 /nfs/dbraw/zinc/37/10/90/206371090.db2.gz MAWXFOMHLQNWPD-SFHVURJKSA-N 0 0 360.479 3.556 40 70 FHIBRN CCN(Cc1nc(-c2cccs2)no1)C(=O)/C=C/c1ccccc1OC ZINC000217970027 521445650 /nfs/dbraw/zinc/44/56/50/521445650.db2.gz QKOCZNUWDLJPOP-ZHACJKMWSA-N 0 0 369.446 3.869 40 70 FHIBRN CN(CCNC(=O)CSCc1c(F)cccc1Cl)c1ccccc1 ZINC000218201939 522845965 /nfs/dbraw/zinc/84/59/65/522845965.db2.gz UOFIOOAXPNDBLF-UHFFFAOYSA-N 0 0 366.889 3.965 40 70 FHIBRN COc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(F)cc3)n2)cc1 ZINC000217915853 523284538 /nfs/dbraw/zinc/28/45/38/523284538.db2.gz HJTXMZIRFNOJOR-LFYBBSHMSA-N 0 0 367.380 3.556 40 70 FHIBRN COc1ccc(-c2noc(CNC(=O)/C=C/c3ccc(Cl)cc3)n2)cc1 ZINC000217961579 523289362 /nfs/dbraw/zinc/28/93/62/523289362.db2.gz LQSXIQNDSIFCLQ-NYYWCZLTSA-N 0 0 369.808 3.728 40 70 FHIBRN COc1ccc(CNC(=O)[C@@H](C)Sc2ccccc2)c(OC)c1OC ZINC000218055085 524062458 /nfs/dbraw/zinc/06/24/58/524062458.db2.gz OPTRUURGTHVURR-CYBMUJFWSA-N 0 0 361.463 3.509 40 70 FHIBRN COc1ccccc1-c1nnc([C@H]2CCCN(C(=O)c3cccs3)C2)o1 ZINC000216652312 568133419 /nfs/dbraw/zinc/13/34/19/568133419.db2.gz RPJNGKAGIOISLJ-ZDUSSCGKSA-N 0 0 369.446 3.827 40 70 FHIBRN COc1cccc(-c2nnc([C@H]3CCCN(C(=O)c4cccs4)C3)o2)c1 ZINC000216654625 568133522 /nfs/dbraw/zinc/13/35/22/568133522.db2.gz RVJSDOKVGCORDU-AWEZNQCLSA-N 0 0 369.446 3.827 40 70 FHIBRN COc1ccccc1-n1ccc([C@H]2SCC(=O)N2Cc2ccco2)c1 ZINC000216676826 568134581 /nfs/dbraw/zinc/13/45/81/568134581.db2.gz HCOOMEKUBMMLFA-LJQANCHMSA-N 0 0 354.431 3.853 40 70 FHIBRN Clc1ccccc1Cn1cc([C@H]2OCCN2Cc2ccccc2)nn1 ZINC000216772234 568138698 /nfs/dbraw/zinc/13/86/98/568138698.db2.gz NTPLSKGYGGWNAU-LJQANCHMSA-N 0 0 354.841 3.511 40 70 FHIBRN CC[C@@H](NC(=O)[C@H](C)Oc1ccc(OC)cc1)c1ccc(OC)c(OC)c1 ZINC000218752645 206372917 /nfs/dbraw/zinc/37/29/17/206372917.db2.gz QESOHOOKTJERSS-KBXCAEBGSA-N 0 0 373.449 3.747 40 70 FHIBRN COc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 ZINC000218674340 206373693 /nfs/dbraw/zinc/37/36/93/206373693.db2.gz CICRJRZHVPRVJB-ZIAGYGMSSA-N 0 0 363.841 3.700 40 70 FHIBRN CC[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccc(OC)c(OC)c1 ZINC000218703956 206373996 /nfs/dbraw/zinc/37/39/96/206373996.db2.gz XKLUGKYNKJXXKW-DYVFJYSZSA-N 0 0 361.413 3.878 40 70 FHIBRN Fc1ccc(N2CCO[C@@H]2c2cn(Cc3ccccc3Cl)nn2)cc1 ZINC000216770235 206360683 /nfs/dbraw/zinc/36/06/83/206360683.db2.gz OWEBURSFKABRGR-GOSISDBHSA-N 0 0 358.804 3.654 40 70 FHIBRN Cc1ccc(N2CCO[C@@H]2c2cn(Cc3ccc(Cl)cc3)nn2)cc1 ZINC000216761137 206360972 /nfs/dbraw/zinc/36/09/72/206360972.db2.gz LYJVYNOWHMVNDJ-LJQANCHMSA-N 0 0 354.841 3.824 40 70 FHIBRN CC[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000217851307 206365926 /nfs/dbraw/zinc/36/59/26/206365926.db2.gz ZRFLHGXRLSKWNM-INIZCTEOSA-N 0 0 351.855 3.625 40 70 FHIBRN Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1COc2ccccc2O1 ZINC000218299611 206369284 /nfs/dbraw/zinc/36/92/84/206369284.db2.gz VQPWDQWXJFDPGS-DNVCBOLYSA-N 0 0 353.418 3.553 40 70 FHIBRN Cc1nc(Nc2ccc(Cl)cc2Cl)cc(N2CCN(C)CC2)n1 ZINC000216849294 132271720 /nfs/dbraw/zinc/27/17/20/132271720.db2.gz IAYXTMKIIDVRCX-UHFFFAOYSA-N 0 0 352.269 3.587 40 70 FHIBRN CCCOc1ccccc1CCCNC(=O)COc1ccc(OC)cc1 ZINC000217840295 520474115 /nfs/dbraw/zinc/47/41/15/520474115.db2.gz HRWMLPWXQVZDBG-UHFFFAOYSA-N 0 0 357.450 3.612 40 70 FHIBRN CCOc1ccc(CCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000217923917 520945215 /nfs/dbraw/zinc/94/52/15/520945215.db2.gz WOLPFQFZHDTMMY-GXDHUFHOSA-N 0 0 369.461 3.865 40 70 FHIBRN CC[C@H](NC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccc(C)c(C)c1 ZINC000218568613 522541687 /nfs/dbraw/zinc/54/16/87/522541687.db2.gz YKYNPKNWIGDGIX-SFHVURJKSA-N 0 0 360.479 3.556 40 70 FHIBRN CC[C@@H](NC(=O)/C=C/c1ccccc1OC)c1ccc(OC)c(OC)c1 ZINC000217968099 522658410 /nfs/dbraw/zinc/65/84/10/522658410.db2.gz UMWSVNGYWSSCHV-MLFXKNMZSA-N 0 0 355.434 3.993 40 70 FHIBRN Cc1ccc(CSCC(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1 ZINC000218025191 524644278 /nfs/dbraw/zinc/64/42/78/524644278.db2.gz IQUCPBTXMFAWQH-UHFFFAOYSA-N 0 0 367.474 3.903 40 70 FHIBRN CCN1C(=O)CS[C@H]1c1ccn(-c2cccc(Br)c2)c1 ZINC000216707979 568135920 /nfs/dbraw/zinc/13/59/20/568135920.db2.gz PSLPFBZDTYZBTE-HNNXBMFYSA-N 0 0 351.269 3.834 40 70 FHIBRN Cc1cc(-c2nnc(CN3CCCN(c4ccccc4)CC3)o2)c(C)o1 ZINC000161443672 571143024 /nfs/dbraw/zinc/14/30/24/571143024.db2.gz GGFIIBAJPHNYPF-UHFFFAOYSA-N 0 0 352.438 3.659 40 70 FHIBRN COc1cc(CNC(=O)COc2ccc(C)c(C)c2)ccc1OC(C)C ZINC000218719645 206372860 /nfs/dbraw/zinc/37/28/60/206372860.db2.gz RZIDDCIDMYVECD-UHFFFAOYSA-N 0 0 357.450 3.794 40 70 FHIBRN Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)c1 ZINC000218680548 206373225 /nfs/dbraw/zinc/37/32/25/206373225.db2.gz DXBLDSCZZUXVMV-ZDUSSCGKSA-N 0 0 371.824 3.782 40 70 FHIBRN CC[C@@H](Oc1ccc(OC)cc1)C(=O)N[C@@H](C)COc1ccc(C)cc1 ZINC000218757324 206373377 /nfs/dbraw/zinc/37/33/77/206373377.db2.gz HSSUKHKTLNOHNI-OXJNMPFZSA-N 0 0 357.450 3.745 40 70 FHIBRN Cc1ccc(OCCCC(=O)NCc2nc(-c3cccc(C)c3)no2)cc1 ZINC000218732969 206373476 /nfs/dbraw/zinc/37/34/76/206373476.db2.gz LXCOCNOEHGYKAO-UHFFFAOYSA-N 0 0 365.433 3.829 40 70 FHIBRN COc1cc(CNC(=O)[C@H](C)Oc2ccc(F)cc2)ccc1OC(C)C ZINC000218697836 206373501 /nfs/dbraw/zinc/37/35/01/206373501.db2.gz DXROZOFGTNYBLE-AWEZNQCLSA-N 0 0 361.413 3.705 40 70 FHIBRN Cc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)cc1 ZINC000218680730 206373894 /nfs/dbraw/zinc/37/38/94/206373894.db2.gz FTCJDLTWSGRUQA-ZDUSSCGKSA-N 0 0 371.824 3.782 40 70 FHIBRN Fc1ccc(N2CCO[C@H]2c2cn(Cc3ccc(Cl)cc3)nn2)cc1 ZINC000216770514 206360732 /nfs/dbraw/zinc/36/07/32/206360732.db2.gz CXZPUXLLLYVIOU-SFHVURJKSA-N 0 0 358.804 3.654 40 70 FHIBRN COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1ccccc1C ZINC000217827839 206365309 /nfs/dbraw/zinc/36/53/09/206365309.db2.gz NLDJQQLKJDQJQL-KRWDZBQOSA-N 0 0 355.434 3.801 40 70 FHIBRN CCOc1ccc(CNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1OCC ZINC000217927617 206366511 /nfs/dbraw/zinc/36/65/11/206366511.db2.gz LOKRLZMIDZJUPX-JXMROGBWSA-N 0 0 369.417 3.542 40 70 FHIBRN CC[C@@H](NC(=O)c1ccccc1N(C)S(C)(=O)=O)c1ccc(C)c(C)c1 ZINC000218343680 206370311 /nfs/dbraw/zinc/37/03/11/206370311.db2.gz ZHJZPSYNLAODCV-GOSISDBHSA-N 0 0 374.506 3.580 40 70 FHIBRN Cc1cccc(O[C@@H](C)C(=O)NCCCN2CCCc3ccccc32)c1 ZINC000218691655 132273187 /nfs/dbraw/zinc/27/31/87/132273187.db2.gz XXARPCLZAMJKSX-SFHVURJKSA-N 0 0 352.478 3.721 40 70 FHIBRN CCOC(=O)C1CCN(C(=O)/C(=C/c2ccco2)c2ccccc2)CC1 ZINC000218100400 520555960 /nfs/dbraw/zinc/55/59/60/520555960.db2.gz POGBCJVRCKMWQW-XDJHFCHBSA-N 0 0 353.418 3.622 40 70 FHIBRN CC[C@H](NC(=O)/C=C/c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 ZINC000217920409 522350836 /nfs/dbraw/zinc/35/08/36/522350836.db2.gz PTXVWIFQJVXFAM-RORWEDLISA-N 0 0 355.434 3.993 40 70 FHIBRN CC[C@@H](NC(=O)c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1 ZINC000218176466 522778662 /nfs/dbraw/zinc/77/86/62/522778662.db2.gz CRZMXMUITJTKGH-QGZVFWFLSA-N 0 0 359.422 3.602 40 70 FHIBRN COc1ccc(/C=C/C(=O)N[C@H](C)COc2ccc(C)cc2)cc1OC ZINC000217924332 523393409 /nfs/dbraw/zinc/39/34/09/523393409.db2.gz XNRGSCMICMGQKR-OQRGYWNNSA-N 0 0 355.434 3.609 40 70 FHIBRN COc1ccc(CNC(=O)[C@H](C)Sc2ccccc2)c(OC)c1OC ZINC000218055148 524063936 /nfs/dbraw/zinc/06/39/36/524063936.db2.gz OPTRUURGTHVURR-ZDUSSCGKSA-N 0 0 361.463 3.509 40 70 FHIBRN Cc1ccc(CSCC(=O)NCc2nc(-c3cccc(C)c3)no2)cc1 ZINC000218025082 524642914 /nfs/dbraw/zinc/64/29/14/524642914.db2.gz NXOWTUVIJMICDC-UHFFFAOYSA-N 0 0 367.474 3.903 40 70 FHIBRN COc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)SCc2ccccc2)cc1 ZINC000218066797 524966073 /nfs/dbraw/zinc/96/60/73/524966073.db2.gz DIEZICDZSMZSJF-HZPDHXFCSA-N 0 0 359.491 3.901 40 70 FHIBRN O=C(CN1C(=O)c2cccc3cccc1c23)NCCCc1ccc(F)cc1 ZINC000218316171 526717424 /nfs/dbraw/zinc/71/74/24/526717424.db2.gz HWMAQTXTOVDFRQ-UHFFFAOYSA-N 0 0 362.404 3.688 40 70 FHIBRN Cc1ccc(-c2nnc([C@@H]3CCCN(C(=O)Cc4ccccc4)C3)o2)cc1 ZINC000216649580 568133331 /nfs/dbraw/zinc/13/33/31/568133331.db2.gz DHDJLHRRZOSWNH-LJQANCHMSA-N 0 0 361.445 3.994 40 70 FHIBRN CCN1C(=O)CS[C@H]1c1ccn(-c2ccc(Br)cc2)c1 ZINC000216708209 568135964 /nfs/dbraw/zinc/13/59/64/568135964.db2.gz UVHSUQDZZBYCHH-HNNXBMFYSA-N 0 0 351.269 3.834 40 70 FHIBRN Cc1cccc(N2CCO[C@H]2c2cn(Cc3ccc(Cl)cc3)nn2)c1 ZINC000216759308 568137967 /nfs/dbraw/zinc/13/79/67/568137967.db2.gz SZODMHQORHGAFA-IBGZPJMESA-N 0 0 354.841 3.824 40 70 FHIBRN COc1cccc(N2CCO[C@H]2c2cn(Cc3cccc(Cl)c3)nn2)c1 ZINC000216764779 568138286 /nfs/dbraw/zinc/13/82/86/568138286.db2.gz DBYMPKNMFQXDRS-IBGZPJMESA-N 0 0 370.840 3.524 40 70 FHIBRN CC[C@@H](NC(=O)CCc1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218536560 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