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(NCCCCN1CCOCC1)[C@@H](O)c1cc(Cl)cc(Cl)c1 ZINC000159669470 326938697 /nfs/dbraw/zinc/93/86/97/326938697.db2.gz RSQDFAGZVQTGKS-HNNXBMFYSA-N 0 1 361.269 2.255 20 70 FEIDMN COc1ccc2nc(C)cc(C(=O)NCCCCN3CCOCC3)c2c1 ZINC000160679638 326973758 /nfs/dbraw/zinc/97/37/58/326973758.db2.gz QXRGZWRHQWOVPN-UHFFFAOYSA-N 0 1 357.454 2.394 20 70 FEIDMN COC(=O)c1ncsc1S(=O)(=O)N[C@@H]1C[C@@H]1c1c(F)cccc1F ZINC000161471561 327000545 /nfs/dbraw/zinc/00/05/45/327000545.db2.gz LNVLNMUZNQWMMP-OIBJUYFYSA-N 0 1 374.390 2.042 20 70 FEIDMN CS(=O)(=O)NCC[C@H]1CCCCN1Cc1cccc2c1OCCCO2 ZINC000159372823 545947550 /nfs/dbraw/zinc/94/75/50/545947550.db2.gz ZNWWJDHRDAMSQN-MRXNPFEDSA-N 0 1 368.499 2.142 20 70 FEIDMN NC(=O)[C@H](c1ccc(Br)cc1F)N1CCN(CC2CC2)CC1 ZINC000159405523 545951258 /nfs/dbraw/zinc/95/12/58/545951258.db2.gz PAPAXKJWAMOIFA-HNNXBMFYSA-N 0 1 370.266 2.142 20 70 FEIDMN CC(C)OC(=O)CCCNC(=O)NC[C@H](c1cccc(F)c1)N(C)C ZINC000159492566 545958305 /nfs/dbraw/zinc/95/83/05/545958305.db2.gz LCGNDLVSEVOPLY-MRXNPFEDSA-N 0 1 353.438 2.459 20 70 FEIDMN C[C@@H]1[C@H](C)N(Cc2nc3ccc(Br)cc3[nH]2)CCS1(=O)=O ZINC000159753959 545977999 /nfs/dbraw/zinc/97/79/99/545977999.db2.gz NXHCUSXXYIHANN-VHSXEESVSA-N 0 1 372.288 2.333 20 70 FEIDMN Cc1cc(C[C@@H](C)NC(=O)NCCc2nnc(-c3ccccc3)o2)n[nH]1 ZINC000159763794 545978322 /nfs/dbraw/zinc/97/83/22/545978322.db2.gz CEJDQTGLUIXDGL-GFCCVEGCSA-N 0 1 354.414 2.241 20 70 FEIDMN C[C@@H](C[C@H](O)c1ccccc1)NC(=O)NCCCN1C[C@@H](C)O[C@@H](C)C1 ZINC000159808031 545981980 /nfs/dbraw/zinc/98/19/80/545981980.db2.gz ABOLYOHDLSEWJO-BMFAXAFESA-N 0 1 363.502 2.297 20 70 FEIDMN C[C@@H](CCO)NC(=O)N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1 ZINC000159993807 545997712 /nfs/dbraw/zinc/99/77/12/545997712.db2.gz HNZVDRORSBAIMR-WFASDCNBSA-N 0 1 359.392 2.350 20 70 FEIDMN Cc1nc([C@H](NC(=O)NCCCC(=O)OC(C)C)c2ccccc2)n[nH]1 ZINC000160142345 546011773 /nfs/dbraw/zinc/01/17/73/546011773.db2.gz WSXMIXUALWGYMM-MRXNPFEDSA-N 0 1 359.430 2.234 20 70 FEIDMN CCC[C@H]1CN(C(=O)NCc2ccc(COC)cc2)CCN1CCOC ZINC000160269910 546024291 /nfs/dbraw/zinc/02/42/91/546024291.db2.gz YAOUTJDAUKBMOI-IBGZPJMESA-N 0 1 363.502 2.475 20 70 FEIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3cccc(CN4CCOCC4)c3)n2)o1 ZINC000160352334 546032581 /nfs/dbraw/zinc/03/25/81/546032581.db2.gz DOUFNEPHCNGISW-UHFFFAOYSA-N 0 1 367.409 2.458 20 70 FEIDMN CN1CCN(CCNC(=O)CCCc2ccccc2Br)CC1 ZINC000160390810 546036453 /nfs/dbraw/zinc/03/64/53/546036453.db2.gz NEUBFOMWYJVXKE-UHFFFAOYSA-N 0 1 368.319 2.135 20 70 FEIDMN O=C1[C@@H](N2CCN(C3CCOCC3)CC2)CCCN1c1ccccc1F ZINC000160479624 546045261 /nfs/dbraw/zinc/04/52/61/546045261.db2.gz ADLJWMXLRLAQNM-IBGZPJMESA-N 0 1 361.461 2.118 20 70 FEIDMN C[C@@H](NCC(=O)NCC(F)(F)F)c1ccc(OCc2nccn2C)cc1 ZINC000160546929 546049700 /nfs/dbraw/zinc/04/97/00/546049700.db2.gz TXXOVKRUWBGYLT-GFCCVEGCSA-N 0 1 370.375 2.328 20 70 FEIDMN CS[C@H](CO)[C@@H](C)NC(=O)NC[C@@H](c1ccco1)N1CCCCC1 ZINC000160899923 546083326 /nfs/dbraw/zinc/08/33/26/546083326.db2.gz VJTJMZPBODJFFI-IJEWVQPXSA-N 0 1 355.504 2.218 20 70 FEIDMN O=C(CN1CC[C@]2(O)CCCC[C@@H]2C1)NCCc1c(F)cccc1F ZINC000160918201 546084109 /nfs/dbraw/zinc/08/41/09/546084109.db2.gz SHEUDICLEPJPSD-AUUYWEPGSA-N 0 1 352.425 2.251 20 70 FEIDMN Cc1cc(C[C@@H](C)NC(=O)[C@H]2CCCN(C(=O)Cc3ccccc3)C2)n[nH]1 ZINC000161133941 546102534 /nfs/dbraw/zinc/10/25/34/546102534.db2.gz FREUNWSGGNUJOR-QAPCUYQASA-N 0 1 368.481 2.247 20 70 FEIDMN CC(C)CCn1ccc(NC(=O)NC[C@H](C(C)C)N2CCN(C)CC2)n1 ZINC000161421755 546128705 /nfs/dbraw/zinc/12/87/05/546128705.db2.gz XETMVUJGBLEXHR-QGZVFWFLSA-N 0 1 364.538 2.323 20 70 FEIDMN COc1cccc(C2(NC(=O)NCCCN3C[C@H](C)O[C@@H](C)C3)CC2)c1 ZINC000159808967 326942760 /nfs/dbraw/zinc/94/27/60/326942760.db2.gz BJTGVSHAGKHGOG-HOTGVXAUSA-N 0 1 361.486 2.483 20 70 FEIDMN O=C(COc1cccc(NC(=O)c2ccco2)c1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160483754 326967203 /nfs/dbraw/zinc/96/72/03/326967203.db2.gz JLXPVLAQHNGXJC-IYBDPMFKSA-N 0 1 369.421 2.264 20 70 FEIDMN O=C(NC1CCN(Cc2ccc(F)cc2)CC1)N[C@@H]1CCc2n[nH]cc2C1 ZINC000161308750 326995221 /nfs/dbraw/zinc/99/52/21/326995221.db2.gz YEKYEJUWMHJLKC-GOSISDBHSA-N 0 1 371.460 2.370 20 70 FEIDMN COC(=O)C1(N(C)C[C@H](O)Cn2cnc3cc(C)c(C)cc32)CCCC1 ZINC000159483837 545957624 /nfs/dbraw/zinc/95/76/24/545957624.db2.gz LKLBBFLUVWCCAJ-INIZCTEOSA-N 0 1 359.470 2.432 20 70 FEIDMN C[C@@H]1C[C@@H](N(C)S(=O)(=O)c2cnn(C)c2)CCN1Cc1ccccc1 ZINC000160007919 545999873 /nfs/dbraw/zinc/99/98/73/545999873.db2.gz FQZKHERIBKMYKS-WBVHZDCISA-N 0 1 362.499 2.094 20 70 FEIDMN COc1cccc(-c2cc(C(=O)N(C)CC(=O)Nc3cc(C)on3)n[nH]2)c1 ZINC000160239491 546021729 /nfs/dbraw/zinc/02/17/29/546021729.db2.gz JCZHPAIGEMDRRY-UHFFFAOYSA-N 0 1 369.381 2.092 20 70 FEIDMN COc1cc(C2(C(=O)NC[C@H](C(C)C)N3CCN(C)CC3)CC2)ccc1C ZINC000160346595 546033073 /nfs/dbraw/zinc/03/30/73/546033073.db2.gz OPFJQMOYHMSESK-LJQANCHMSA-N 0 1 373.541 2.423 20 70 FEIDMN Cc1cc(F)cc(NC(=O)C(=O)N2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)c1 ZINC000160359337 546033867 /nfs/dbraw/zinc/03/38/67/546033867.db2.gz OZAKOSBBSOXLDK-CYBMUJFWSA-N 0 1 371.416 2.474 20 70 FEIDMN O=C(Nc1ccc(Cl)nc1)C(=O)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1 ZINC000160410272 546038475 /nfs/dbraw/zinc/03/84/75/546038475.db2.gz RQMRWGLZVXTAHG-LLVKDONJSA-N 0 1 374.832 2.075 20 70 FEIDMN Cc1cccc(NC(=O)C(=O)N2CCC[C@H](c3n[nH]c(C4CC4)n3)C2)c1 ZINC000160435143 546041585 /nfs/dbraw/zinc/04/15/85/546041585.db2.gz IBJZZDOCWRNROH-AWEZNQCLSA-N 0 1 353.426 2.335 20 70 FEIDMN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160734741 546067323 /nfs/dbraw/zinc/06/73/23/546067323.db2.gz VBJNDUSDADPQQW-BBWFWOEESA-N 0 1 363.889 2.447 20 70 FEIDMN CCO[C@@H]1C[C@@H](N(C)C(=O)NCCCN2C[C@@H](C)O[C@@H](C)C2)C12CCC2 ZINC000160884107 546080760 /nfs/dbraw/zinc/08/07/60/546080760.db2.gz GMYFQVKXCHAYLM-XMTFNYHQSA-N 0 1 367.534 2.475 20 70 FEIDMN CCCS(=O)(=O)Nc1cc(NC(=O)[C@H](CC)N(C)C)c(F)cc1F ZINC000160902142 546083527 /nfs/dbraw/zinc/08/35/27/546083527.db2.gz AOUROFRNCDISIR-AWEZNQCLSA-N 0 1 363.430 2.395 20 70 FEIDMN Cc1cccc2nc(CNC(=O)N3CCN(Cc4ccccn4)CC3)[nH]c21 ZINC000161039679 546095062 /nfs/dbraw/zinc/09/50/62/546095062.db2.gz PRJAGNNGZBRDOD-UHFFFAOYSA-N 0 1 364.453 2.294 20 70 FEIDMN Cc1cccc2nc(CNC(=O)Nc3cc(-n4cnnn4)ccc3F)[nH]c21 ZINC000161100418 546099304 /nfs/dbraw/zinc/09/93/04/546099304.db2.gz CIIPNCZYGHPGMF-UHFFFAOYSA-N 0 1 366.360 2.308 20 70 FEIDMN CC[C@@H](Cc1ccccc1)NS(=O)(=O)c1scnc1C(=O)OC ZINC000161128856 546103030 /nfs/dbraw/zinc/10/30/30/546103030.db2.gz XUHZIUGWCZPHAT-LBPRGKRZSA-N 0 1 354.453 2.229 20 70 FEIDMN CN1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(Sc2ccncc2)cc1 ZINC000161251150 546113778 /nfs/dbraw/zinc/11/37/78/546113778.db2.gz YFWSERSEHOFFCH-HNNXBMFYSA-N 0 1 370.478 2.382 20 70 FEIDMN CCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000161274653 546116099 /nfs/dbraw/zinc/11/60/99/546116099.db2.gz HGGVDIVLKQHTAL-KDOFPFPSSA-N 0 1 356.470 2.293 20 70 FEIDMN Cc1cc(C[C@@H](C)NC(=O)[C@H]2CCC(=O)N2Cc2ccc(C)cc2)n[nH]1 ZINC000161305642 546118111 /nfs/dbraw/zinc/11/81/11/546118111.db2.gz FCBPUJHUWILDST-RDTXWAMCSA-N 0 1 354.454 2.265 20 70 FEIDMN COCCN1[C@H](C)CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C[C@H]1C ZINC000161303890 546118255 /nfs/dbraw/zinc/11/82/55/546118255.db2.gz NDNWQPISFNEXNP-HUUCEWRRSA-N 0 1 372.473 2.055 20 70 FEIDMN Cc1cc(C[C@H](C)NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n[nH]1 ZINC000161338268 546121519 /nfs/dbraw/zinc/12/15/19/546121519.db2.gz GWYXHWLKXVYTKB-SJCJKPOMSA-N 0 1 360.433 2.359 20 70 FEIDMN O=C(Nc1cccc(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)c1)c1cccnc1 ZINC000159654061 326938168 /nfs/dbraw/zinc/93/81/68/326938168.db2.gz XRFWCPOMHLAJAZ-HDICACEKSA-N 0 1 350.422 2.300 20 70 FEIDMN CCc1noc(C)c1NC(=O)C(=O)NC[C@H](c1ccco1)N(CC)CC ZINC000160345044 326962384 /nfs/dbraw/zinc/96/23/84/326962384.db2.gz ZQHWLQSQUYOOQE-CQSZACIVSA-N 0 1 362.430 2.276 20 70 FEIDMN CCc1cc(NS(=O)(=O)c2ccc(-n3cc(C)cn3)c(F)c2)n(C)n1 ZINC000160922291 326982253 /nfs/dbraw/zinc/98/22/53/326982253.db2.gz OPFMWRMGDALONW-UHFFFAOYSA-N 0 1 363.418 2.417 20 70 FEIDMN CC(C)C[C@@H](NCc1ccc(C(=O)NCC(N)=O)cc1)c1ccccn1 ZINC000160957537 326983295 /nfs/dbraw/zinc/98/32/95/326983295.db2.gz KTKZXDLTUFXCPQ-GOSISDBHSA-N 0 1 354.454 2.174 20 70 FEIDMN COc1ccc(CNC(=O)CN[C@H](C)c2ccc([S@@](C)=O)cc2)cc1 ZINC000160993574 326984363 /nfs/dbraw/zinc/98/43/63/326984363.db2.gz ZPLWAOCIRVCMNX-PWECECGKSA-N 0 1 360.479 2.400 20 70 FEIDMN CCC[C@@H](C(=O)N(C)CC(=O)Nc1cc(Cl)ccc1OC)N(C)C ZINC000161041630 326985820 /nfs/dbraw/zinc/98/58/20/326985820.db2.gz OARZGKVARKFNQG-AWEZNQCLSA-N 0 1 355.866 2.476 20 70 FEIDMN CSCC[C@@H](CO)NC(=O)NC1CCN([C@@H](C)c2ccncc2)CC1 ZINC000161257678 326993554 /nfs/dbraw/zinc/99/35/54/326993554.db2.gz IIFVDHHZVZHTEU-YOEHRIQHSA-N 0 1 366.531 2.020 20 70 FEIDMN Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)NC[C@H](C)[NH+]1CCC(C)CC1 ZINC000161407250 326998268 /nfs/dbraw/zinc/99/82/68/326998268.db2.gz UUTVHZCYONVWMW-AWEZNQCLSA-N 0 1 373.501 2.221 20 70 FEIDMN Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CN(C)C[C@H]1CCC[C@@H]1O ZINC000159605512 545966025 /nfs/dbraw/zinc/96/60/25/545966025.db2.gz KWYWQHMRBWHVOL-XLIONFOSSA-N 0 1 370.497 2.198 20 70 FEIDMN C[C@H]1C[C@@H](CNC(=O)CS(=O)(=O)C(C)(C)C)CN1Cc1ccccc1 ZINC000159606604 545966521 /nfs/dbraw/zinc/96/65/21/545966521.db2.gz NMNAXKKTRLFWMA-RDJZCZTQSA-N 0 1 366.527 2.227 20 70 FEIDMN CC(C)NC(=O)N1CCC[C@H]1C(=O)NC[C@H](c1cccc(F)c1)N(C)C ZINC000159638901 545969186 /nfs/dbraw/zinc/96/91/86/545969186.db2.gz PPXLHXZPMABQKW-DLBZAZTESA-N 0 1 364.465 2.127 20 70 FEIDMN COc1cc(C)c([C@H](C)NC(=O)CN(C)C[C@@H]2CCC[C@@H]2O)cc1OC ZINC000159689269 545973487 /nfs/dbraw/zinc/97/34/87/545973487.db2.gz LBHUOMXSRQEHJR-ZOBUZTSGSA-N 0 1 364.486 2.282 20 70 FEIDMN CC(C)[C@@H]1CN(C)CCN1C(=O)NCCCC(=O)N1CCc2ccccc21 ZINC000159688210 545973658 /nfs/dbraw/zinc/97/36/58/545973658.db2.gz FVMFIBITPXDOSY-IBGZPJMESA-N 0 1 372.513 2.338 20 70 FEIDMN COc1ccc(-c2n[nH]c(CNC(=O)N[C@H]3CCO[C@@H](C4CC4)C3)n2)cc1 ZINC000159740163 545976953 /nfs/dbraw/zinc/97/69/53/545976953.db2.gz JIKHHWRECIRRGV-GOEBONIOSA-N 0 1 371.441 2.237 20 70 FEIDMN COc1ccc(-c2nc(CNC(=O)N[C@H]3CCO[C@@H](C4CC4)C3)n[nH]2)cc1 ZINC000159740163 545976958 /nfs/dbraw/zinc/97/69/58/545976958.db2.gz JIKHHWRECIRRGV-GOEBONIOSA-N 0 1 371.441 2.237 20 70 FEIDMN O=C(CCc1ccccc1)N1CCC(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC1 ZINC000160043024 546003602 /nfs/dbraw/zinc/00/36/02/546003602.db2.gz UJWASVYTOIPVAX-BGYRXZFFSA-N 0 1 369.509 2.211 20 70 FEIDMN CC(C)(C)c1ccc(C(=O)NCCC(=O)N2C[C@H]3CCC[C@@H](C2)N3)cc1 ZINC000160111939 546008997 /nfs/dbraw/zinc/00/89/97/546008997.db2.gz UQSFJZXPQFRJFH-HDICACEKSA-N 0 1 357.498 2.457 20 70 FEIDMN [NH3+]C[C@@H]1CCCN1C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000160223448 546018924 /nfs/dbraw/zinc/01/89/24/546018924.db2.gz GXEMIUHLYKOJGL-INIZCTEOSA-N 0 1 359.451 2.051 20 70 FEIDMN CCC[C@H]1CN(C(=O)Nc2nnc(C(F)F)s2)CCN1CCOC ZINC000160225184 546019311 /nfs/dbraw/zinc/01/93/11/546019311.db2.gz WRZDHKWVEBOULF-JTQLQIEISA-N 0 1 363.434 2.440 20 70 FEIDMN Cc1cccc2nc(CNC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)[nH]c21 ZINC000160455937 546042800 /nfs/dbraw/zinc/04/28/00/546042800.db2.gz FVKCPXLYFKHGRL-CYBMUJFWSA-N 0 1 352.394 2.129 20 70 FEIDMN CS[C@H](CO)[C@H](C)NC(=O)NC[C@@H](c1ccco1)N1CCCCC1 ZINC000160899786 546083360 /nfs/dbraw/zinc/08/33/60/546083360.db2.gz VJTJMZPBODJFFI-OFQRWUPVSA-N 0 1 355.504 2.218 20 70 FEIDMN COC(=O)[C@H](C)CN(C(=O)c1cc(-c2ccc(OC)cc2)[nH]n1)C1CC1 ZINC000160908747 546083629 /nfs/dbraw/zinc/08/36/29/546083629.db2.gz BTFDTVNAGGFURZ-GFCCVEGCSA-N 0 1 357.410 2.499 20 70 FEIDMN CCCn1c(=O)[nH]nc1S(=O)(=O)Cc1csc(CCC(C)C)n1 ZINC000160919598 546084321 /nfs/dbraw/zinc/08/43/21/546084321.db2.gz VMQONAUPCRTJPV-UHFFFAOYSA-N 0 1 358.489 2.413 20 70 FEIDMN NC(=O)CNC(=O)c1ccc(CN[C@H]2CCSc3ccc(F)cc32)cc1 ZINC000160949497 546086667 /nfs/dbraw/zinc/08/66/67/546086667.db2.gz PBJBSVJFIUMOKS-INIZCTEOSA-N 0 1 373.453 2.368 20 70 FEIDMN COC(=O)c1ncsc1S(=O)(=O)N[C@@H]1c2ccccc2C[C@H]1C ZINC000161336112 546120994 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