smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1C[C@H](CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825182724 609413879 /nfs/dbraw/zinc/41/38/79/609413879.db2.gz LWFAESTVPLUSLN-MNOVXSKESA-N 0 1 363.422 2.017 20 50 FEGDMN C[N@@H+](CCNC(=O)NNc1cccc(C(=O)[O-])c1)Cc1ccc(F)cc1 ZINC000833693575 605747391 /nfs/dbraw/zinc/74/73/91/605747391.db2.gz FLMDIUBGJHSRDO-UHFFFAOYSA-N 0 1 360.389 2.282 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H](F)Cc2ccccc2)o1 ZINC000824352958 609377507 /nfs/dbraw/zinc/37/75/07/609377507.db2.gz SGHIGKKARUROGR-LLVKDONJSA-N 0 1 359.365 2.002 20 50 FEGDMN CCc1cccc(CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c1 ZINC000825722434 607711934 /nfs/dbraw/zinc/71/19/34/607711934.db2.gz GCKRMSYUCQGELY-UHFFFAOYSA-N 0 1 355.402 2.226 20 50 FEGDMN Cc1noc(C)c1[C@H](C)CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000826338099 607818068 /nfs/dbraw/zinc/81/80/68/607818068.db2.gz KZSGWZIUDJWWNB-MRVPVSSYSA-N 0 1 374.405 2.220 20 50 FEGDMN COC1CCC(CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CC1 ZINC000826144523 607980326 /nfs/dbraw/zinc/98/03/26/607980326.db2.gz LUCFJLJZOLUVBF-UHFFFAOYSA-N 0 1 363.422 2.017 20 50 FEGDMN CC[C@H]1C[C@@H](CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825182726 609413743 /nfs/dbraw/zinc/41/37/43/609413743.db2.gz LWFAESTVPLUSLN-QWRGUYRKSA-N 0 1 363.422 2.017 20 50 FEGDMN CC(=O)CCCCCCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000823966962 608120008 /nfs/dbraw/zinc/12/00/08/608120008.db2.gz FKCKGHBPIUJLRH-UHFFFAOYSA-N 0 1 363.422 2.351 20 50 FEGDMN C[N@@H+](CCCI)C1C[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000833872862 605870900 /nfs/dbraw/zinc/87/09/00/605870900.db2.gz PGAGOOLWWJOAAB-ZACCUICWSA-N 0 1 352.216 2.417 20 50 FEGDMN O=C(CCl)Nc1ccc(N2CCN(CCOc3ccccc3)CC2)nc1 ZINC001165044945 721961092 /nfs/dbraw/zinc/96/10/92/721961092.db2.gz QWABICHTBLONLY-UHFFFAOYSA-N 0 1 374.872 2.460 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C=Cc2ccnc(Cl)c2)o1 ZINC000824359621 608060325 /nfs/dbraw/zinc/06/03/25/608060325.db2.gz YRRTYNUTNGNORP-ONEGZZNKSA-N 0 1 374.792 2.183 20 50 FEGDMN O=C([O-])[C@]1(F)CC[N@@H+](CCP(=O)(c2ccccc2)c2ccccc2)C1 ZINC000833174544 601553539 /nfs/dbraw/zinc/55/35/39/601553539.db2.gz HHLANRAKBJZURW-IBGZPJMESA-N 0 1 361.353 2.499 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2scnc2C2CC2)o1 ZINC000824358567 608027715 /nfs/dbraw/zinc/02/77/15/608027715.db2.gz NJYQNFNPTUABHK-UHFFFAOYSA-N 0 1 360.403 2.069 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cc(F)c(F)cc2F)o1 ZINC000824358254 607621125 /nfs/dbraw/zinc/62/11/25/607621125.db2.gz DVLODDWESAFCJL-UHFFFAOYSA-N 0 1 367.291 2.152 20 50 FEGDMN O=C(NN=Cc1cc(Cl)cc(F)c1O)c1cccc(-c2nn[nH]n2)c1 ZINC000826444668 608535200 /nfs/dbraw/zinc/53/52/00/608535200.db2.gz PQLZINIPLZVFOE-UHFFFAOYSA-N 0 1 360.736 2.129 20 50 FEGDMN COc1c(C)cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1C ZINC000826167340 608300463 /nfs/dbraw/zinc/30/04/63/608300463.db2.gz ZAOJFUBFOHNAPX-UHFFFAOYSA-N 0 1 371.401 2.360 20 50 FEGDMN O=C([O-])[C@@]1(F)CC[N@@H+](CCP(=O)(c2ccccc2)c2ccccc2)C1 ZINC000833174547 601553388 /nfs/dbraw/zinc/55/33/88/601553388.db2.gz HHLANRAKBJZURW-LJQANCHMSA-N 0 1 361.353 2.499 20 50 FEGDMN O=C([O-])C[C@@H]1C[N@H+](CCP(=O)(c2ccccc2)c2ccccc2)CCO1 ZINC000833220283 601571974 /nfs/dbraw/zinc/57/19/74/601571974.db2.gz YFHFWYMLRQUHBH-QGZVFWFLSA-N 0 1 373.389 2.176 20 50 FEGDMN O=C([O-])C[C@@H]1C[N@@H+](CCP(=O)(c2ccccc2)c2ccccc2)CCO1 ZINC000833220283 601571975 /nfs/dbraw/zinc/57/19/75/601571975.db2.gz YFHFWYMLRQUHBH-QGZVFWFLSA-N 0 1 373.389 2.176 20 50 FEGDMN CCN(CC)[C@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000825406110 607717202 /nfs/dbraw/zinc/71/72/02/607717202.db2.gz JXWSWMJJZFCHDQ-KRWDZBQOSA-N 0 1 365.441 2.393 20 50 FEGDMN O=C([O-])N[C@@H]1CCC[C@@H]2C[N@@H+](CCCI)C[C@@H]21 ZINC000834181990 605458778 /nfs/dbraw/zinc/45/87/78/605458778.db2.gz NCJLHBLJDBQRFS-OUAUKWLOSA-N 0 1 352.216 2.180 20 50 FEGDMN CCC[C@H]1C[C@H](C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825252205 609151316 /nfs/dbraw/zinc/15/13/16/609151316.db2.gz HIGLIGITLVAOEV-MNOVXSKESA-N 0 1 363.422 2.017 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C=Cc2ccnc(Cl)c2)o1 ZINC000824359620 608060198 /nfs/dbraw/zinc/06/01/98/608060198.db2.gz YRRTYNUTNGNORP-ARJAWSKDSA-N 0 1 374.792 2.183 20 50 FEGDMN CC(=O)c1ccc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c(F)c1 ZINC000824019501 609258279 /nfs/dbraw/zinc/25/82/79/609258279.db2.gz DLVYQMZBGMXPFP-UHFFFAOYSA-N 0 1 373.348 2.077 20 50 FEGDMN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccc(-c2ccccc2)o1 ZINC000826445533 608135044 /nfs/dbraw/zinc/13/50/44/608135044.db2.gz YDPZJNIXGSIYRG-UHFFFAOYSA-N 0 1 374.360 2.202 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C=Cc2ccc(Cl)nc2)o1 ZINC000824359561 607980285 /nfs/dbraw/zinc/98/02/85/607980285.db2.gz WXGLHJVWXXJNFW-GQCTYLIASA-N 0 1 374.792 2.183 20 50 FEGDMN O=C(CCl)Nc1ccc(N2CCN(CCc3ccccn3)CC2)nc1 ZINC001165054796 722019371 /nfs/dbraw/zinc/01/93/71/722019371.db2.gz CUIJIIWFHGCHTO-UHFFFAOYSA-N 0 1 359.861 2.019 20 50 FEGDMN Cc1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc(C)c1F ZINC000826260243 608120750 /nfs/dbraw/zinc/12/07/50/608120750.db2.gz CTGGTOJTIZGZKE-UHFFFAOYSA-N 0 1 359.365 2.491 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C=Cc2ccc(Cl)nc2)o1 ZINC000824359563 607980270 /nfs/dbraw/zinc/98/02/70/607980270.db2.gz WXGLHJVWXXJNFW-XQRVVYSFSA-N 0 1 374.792 2.183 20 50 FEGDMN CN(CCCI)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000825918916 609295588 /nfs/dbraw/zinc/29/55/88/609295588.db2.gz OZDABDALVFXZSO-UHFFFAOYSA-N 0 1 357.199 2.124 20 50 FEGDMN CC[C@@H]1C[C@@H](CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825182727 609413782 /nfs/dbraw/zinc/41/37/82/609413782.db2.gz LWFAESTVPLUSLN-WDEREUQCSA-N 0 1 363.422 2.017 20 50 FEGDMN CCN(CC)[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000825406111 607717207 /nfs/dbraw/zinc/71/72/07/607717207.db2.gz JXWSWMJJZFCHDQ-QGZVFWFLSA-N 0 1 365.441 2.393 20 50 FEGDMN CCC[C@H]1C[C@@H](C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825252207 609151084 /nfs/dbraw/zinc/15/10/84/609151084.db2.gz HIGLIGITLVAOEV-QWRGUYRKSA-N 0 1 363.422 2.017 20 50 FEGDMN O=C([O-])NCCCC(=O)NN=C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000834228793 605800360 /nfs/dbraw/zinc/80/03/60/605800360.db2.gz RCQAAROAKLSLAJ-CALCHBBNSA-N 0 1 358.442 2.333 20 50 FEGDMN CCC[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)N(C)C ZINC000825225086 608170995 /nfs/dbraw/zinc/17/09/95/608170995.db2.gz KYDSCBGDEMLMGN-LBPRGKRZSA-N 0 1 371.367 2.059 20 50 FEGDMN CCN(CC)Cc1ccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)o1 ZINC000825416389 607345489 /nfs/dbraw/zinc/34/54/89/607345489.db2.gz IBWLUKHWSNSTEC-UHFFFAOYSA-N 0 1 355.402 2.058 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnc(C(C)C)s2)o1 ZINC000824358163 607509382 /nfs/dbraw/zinc/50/93/82/607509382.db2.gz APQXXMVMJVRLOW-UHFFFAOYSA-N 0 1 362.419 2.315 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C2CCC(F)(F)CC2)o1 ZINC000824352908 607980264 /nfs/dbraw/zinc/98/02/64/607980264.db2.gz RGFFPKSJCBHYPZ-UHFFFAOYSA-N 0 1 355.349 2.247 20 50 FEGDMN CCN(CC)[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000825405766 607343111 /nfs/dbraw/zinc/34/31/11/607343111.db2.gz FLRUBEBRNNOMLA-QGZVFWFLSA-N 0 1 365.441 2.393 20 50 FEGDMN CCC[C@@H]1C[C@@H](C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825252209 609151239 /nfs/dbraw/zinc/15/12/39/609151239.db2.gz HIGLIGITLVAOEV-WDEREUQCSA-N 0 1 363.422 2.017 20 50 FEGDMN CCC[C@@H]1C[C@H](C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825252203 609151482 /nfs/dbraw/zinc/15/14/82/609151482.db2.gz HIGLIGITLVAOEV-GHMZBOCLSA-N 0 1 363.422 2.017 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H](F)Cc2ccccc2)o1 ZINC000824352959 609377899 /nfs/dbraw/zinc/37/78/99/609377899.db2.gz SGHIGKKARUROGR-NSHDSACASA-N 0 1 359.365 2.002 20 50 FEGDMN CC[C@@H]1C[C@H](CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)CCO1 ZINC000825182722 609414118 /nfs/dbraw/zinc/41/41/18/609414118.db2.gz LWFAESTVPLUSLN-GHMZBOCLSA-N 0 1 363.422 2.017 20 50 FEGDMN O=C([O-])N1CCC2(CC[N@@H+](CCCI)C2)CC1 ZINC000834093346 605872108 /nfs/dbraw/zinc/87/21/08/605872108.db2.gz KCUQOSOTUUGRRW-UHFFFAOYSA-N 0 1 352.216 2.277 20 50 FEGDMN Cc1noc(C)c1[C@@H](C)CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000826338100 607817917 /nfs/dbraw/zinc/81/79/17/607817917.db2.gz KZSGWZIUDJWWNB-QMMMGPOBSA-N 0 1 374.405 2.220 20 50 FEGDMN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cn[nH]c1-c1ccccc1F ZINC000826448441 607715996 /nfs/dbraw/zinc/71/59/96/607715996.db2.gz VONPUHIAXKUCEU-UHFFFAOYSA-N 0 1 364.344 2.153 20 50 FEGDMN O=C([O-])N[C@@H]1CCC[C@@H]2C[N@@H+](CCCI)C[C@H]21 ZINC000834181981 605458781 /nfs/dbraw/zinc/45/87/81/605458781.db2.gz NCJLHBLJDBQRFS-GMTAPVOTSA-N 0 1 352.216 2.180 20 50 FEGDMN CCN(CC)Cc1ccc(C(=O)NN=Cc2ccccc2-c2nn[nH]n2)o1 ZINC000825415442 607887770 /nfs/dbraw/zinc/88/77/70/607887770.db2.gz ABLSLSMAXAKRHA-UHFFFAOYSA-N 0 1 367.413 2.065 20 50 FEGDMN O=C([O-])N[C@@H]1CCC[C@H]2C[N@@H+](CCCI)C[C@@H]21 ZINC000834181978 605459161 /nfs/dbraw/zinc/45/91/61/605459161.db2.gz NCJLHBLJDBQRFS-GARJFASQSA-N 0 1 352.216 2.180 20 50 FEGDMN CC(=NNC(=O)CC[NH+]1CCCCCC1)c1ccc(-c2nn[n-]n2)s1 ZINC000823948756 608094512 /nfs/dbraw/zinc/09/45/12/608094512.db2.gz WNGUBPYIPJRCFA-UHFFFAOYSA-N 0 1 361.475 2.035 20 50 FEGDMN CCC[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)N(C)C ZINC000825225085 608170664 /nfs/dbraw/zinc/17/06/64/608170664.db2.gz KYDSCBGDEMLMGN-GFCCVEGCSA-N 0 1 371.367 2.059 20 50 FEGDMN CC[C@@H](C)n1nc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1C ZINC000825081047 609378909 /nfs/dbraw/zinc/37/89/09/609378909.db2.gz DXBJXPYPUWRRSD-SECBINFHSA-N 0 1 373.421 2.211 20 50 FEGDMN CCN(CC)Cc1ccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)o1 ZINC000825415993 607720890 /nfs/dbraw/zinc/72/08/90/607720890.db2.gz GHLPEROMJYKWAW-UHFFFAOYSA-N 0 1 355.402 2.058 20 50 FEGDMN O=C([O-])C[C@H]1C[N@H+](CCP(=O)(c2ccccc2)c2ccccc2)CCO1 ZINC000833220281 601572028 /nfs/dbraw/zinc/57/20/28/601572028.db2.gz YFHFWYMLRQUHBH-KRWDZBQOSA-N 0 1 373.389 2.176 20 50 FEGDMN O=C([O-])C[C@H]1C[N@@H+](CCP(=O)(c2ccccc2)c2ccccc2)CCO1 ZINC000833220281 601572029 /nfs/dbraw/zinc/57/20/29/601572029.db2.gz YFHFWYMLRQUHBH-KRWDZBQOSA-N 0 1 373.389 2.176 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2c[nH]c3cccc(F)c23)o1 ZINC000824358239 608059830 /nfs/dbraw/zinc/05/98/30/608059830.db2.gz DADCFVITJMPUGP-UHFFFAOYSA-N 0 1 370.348 2.355 20 50 FEGDMN O=C(NN=Cc1cc(Cl)cc(F)c1O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444783 608534517 /nfs/dbraw/zinc/53/45/17/608534517.db2.gz UDDBWQCFRDLMDD-UHFFFAOYSA-N 0 1 360.736 2.129 20 50 FEGDMN O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(-c2ccccc2)o1 ZINC000826445234 609501094 /nfs/dbraw/zinc/50/10/94/609501094.db2.gz LNYQQNKLISARSA-UHFFFAOYSA-N 0 1 374.360 2.202 20 50 FEGDMN CCN(CC)[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000825405765 607342999 /nfs/dbraw/zinc/34/29/99/607342999.db2.gz FLRUBEBRNNOMLA-KRWDZBQOSA-N 0 1 365.441 2.393 20 50 FEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccc3c(n2)CCCC3)o1 ZINC000824358842 607566572 /nfs/dbraw/zinc/56/65/72/607566572.db2.gz QHYNDZNYOJXHIM-UHFFFAOYSA-N 0 1 368.401 2.009 20 50 FEGDMN CC[C@H](C)n1nc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1C ZINC000825081048 609378379 /nfs/dbraw/zinc/37/83/79/609378379.db2.gz DXBJXPYPUWRRSD-VIFPVBQESA-N 0 1 373.421 2.211 20 50 FEGDMN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cn[nH]c1-c1ccccc1F ZINC000826446462 607342316 /nfs/dbraw/zinc/34/23/16/607342316.db2.gz MOSVLWHKNRDNRG-UHFFFAOYSA-N 0 1 364.344 2.153 20 50 FEGDMN C[NH+](C)Cc1ccc(C(=O)NN=Cc2cccc3c2N(C(=O)[O-])CC3)o1 ZINC000828043019 603820249 /nfs/dbraw/zinc/82/02/49/603820249.db2.gz YAMJPQXLAKYRHR-UHFFFAOYSA-N 0 1 356.382 2.146 20 50 FEGDMN Cc1ccc(F)c(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c1F ZINC000826289083 608340892 /nfs/dbraw/zinc/34/08/92/608340892.db2.gz JVZJIUWPOOHDQJ-UHFFFAOYSA-N 0 1 363.328 2.322 20 50 FEGDMN CN(CCCI)Cc1cccc(-c2nn[nH]n2)c1 ZINC000825918953 609295067 /nfs/dbraw/zinc/29/50/67/609295067.db2.gz QKDCSYBHPLXKFL-UHFFFAOYSA-N 0 1 357.199 2.124 20 50 FEGDMN O=C([O-])N[C@@H]1CCC[C@H]2C[N@@H+](CCCI)C[C@H]21 ZINC000834181987 605459140 /nfs/dbraw/zinc/45/91/40/605459140.db2.gz NCJLHBLJDBQRFS-HBNTYKKESA-N 0 1 352.216 2.180 20 50 FEGDMN