smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(NC(=O)c4ccco4)c23)CC1 ZINC000008300409 291202621 /nfs/dbraw/zinc/20/26/21/291202621.db2.gz JCWZBLPRULQXSM-DLBZAZTESA-N 0 3 424.501 2.124 10 0 biogenic HEAEHN CCN1CCC[C@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1cc(C)cc(C)c1 ZINC000035421913 558791529 /nfs/dbraw/zinc/79/15/29/558791529.db2.gz WCACYQHNAGAOFC-NRFANRHFSA-N 0 3 400.567 2.052 10 0 HEAEHN CCOc1c(CNCCSc2nnnn2C)cc(Br)cc1OC ZINC000010475033 558258279 /nfs/dbraw/zinc/25/82/79/558258279.db2.gz SPVNIKMEGBZTDO-UHFFFAOYSA-N 0 3 402.318 2.262 10 0 HEAEHN CCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1cc(C)cc(C)c1 ZINC000035421912 558791582 /nfs/dbraw/zinc/79/15/82/558791582.db2.gz WCACYQHNAGAOFC-OAQYLSRUSA-N 0 3 400.567 2.052 10 0 HEAEHN Cc1cc(C)cc(C(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)c1 ZINC000009620769 132341751 /nfs/dbraw/zinc/34/17/51/132341751.db2.gz WUKHVCPPKAKOFY-UHFFFAOYSA-N 0 3 408.550 2.116 10 0 HEAEHN CC(C(=O)N1C[C@H](C)C[C@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000221895986 568511778 /nfs/dbraw/zinc/51/17/78/568511778.db2.gz XMBULUCKWNDZJU-XQQFMLRXSA-N 0 3 412.537 2.410 10 0 HEAEHN CCN1CCC[C@H]1CNC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O ZINC000005109197 568979043 /nfs/dbraw/zinc/97/90/43/568979043.db2.gz AWKRZAGVTRCSMV-HNNXBMFYSA-N 0 3 401.536 2.400 10 0 HEAEHN COc1ccc(-c2nc3cnccn3c2NCCC(=O)NC2CCN(C)CC2)cc1 ZINC000064759113 569090447 /nfs/dbraw/zinc/09/04/47/569090447.db2.gz WAUPYNHQJNARIK-UHFFFAOYSA-N 0 3 408.506 2.417 10 0 HEAEHN CN(C(=O)c1ccc(Cn2cnnn2)cc1)[C@@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000012002710 558308739 /nfs/dbraw/zinc/30/87/39/558308739.db2.gz DHEBWMGFWLORSL-JOCHJYFZSA-N 0 3 416.529 2.425 10 0 HEAEHN CC(C(=O)N1C[C@H](C)C[C@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000170600087 569243008 /nfs/dbraw/zinc/24/30/08/569243008.db2.gz XMBULUCKWNDZJU-FRRDWIJNSA-N 0 3 412.537 2.410 10 0 HEAEHN CCN1CCC[C@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000103581351 559156400 /nfs/dbraw/zinc/15/64/00/559156400.db2.gz SUTKUKCHSDEOJS-SBUREZEXSA-N 0 3 424.501 2.493 10 0 HEAEHN CCN1CCC[C@@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000103581346 559156434 /nfs/dbraw/zinc/15/64/34/559156434.db2.gz SUTKUKCHSDEOJS-HXOBKFHXSA-N 0 3 424.501 2.493 10 0 HEAEHN COC(=O)N1c2ccccc2[C@@]23[C@@H]4CN5CCC[C@@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53 ZINC000096023666 559089708 /nfs/dbraw/zinc/08/97/08/559089708.db2.gz WLIDZKOEMWHMRI-UYUNAAPYSA-N 0 3 410.470 2.270 10 0 biogenic HEAEHN CC(C)CC(=O)Nc1ccc(N2CCN(C[C@H](O)CN3CCCCC3)CC2)nc1 ZINC000096280567 568718095 /nfs/dbraw/zinc/71/80/95/568718095.db2.gz LQSVKQMVJRUPQD-HXUWFJFHSA-N 0 3 403.571 2.035 10 0 HEAEHN CCN1CCC[C@@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670163 535566578 /nfs/dbraw/zinc/56/65/78/535566578.db2.gz SUTKUKCHSDEOJS-UZUQRXQVSA-N 0 3 424.501 2.493 10 0 HEAEHN COc1ccc(CN[C@@H]2CCC[C@@H](C(=O)NC3CCOCC3)CC(=O)N(C)C2)cc1 ZINC000096113497 291208475 /nfs/dbraw/zinc/20/84/75/291208475.db2.gz JKRXJRXJUHMEHP-UYAOXDASSA-N 0 3 417.550 2.097 10 0 HEAEHN CC(C(=O)N1C[C@H](C)C[C@@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000170600089 569242975 /nfs/dbraw/zinc/24/29/75/569242975.db2.gz XMBULUCKWNDZJU-JHJVBQTASA-N 0 3 412.537 2.410 10 0 HEAEHN O=C(c1c[nH]nc1[C@@H]1CCCN(CCc2ccc3c(c2)CCO3)C1)N1CCOCC1 ZINC000328602698 569416608 /nfs/dbraw/zinc/41/66/08/569416608.db2.gz CGJIEBDBCOYJLK-LJQANCHMSA-N 0 3 410.518 2.239 10 0 HEAEHN CCOC(=O)C1CCN(Cc2ccc(OC)c(OC[C@H](O)CN3CCCC3)c2)CC1 ZINC000011817826 559260554 /nfs/dbraw/zinc/26/05/54/559260554.db2.gz QROMGYROCUDSMO-HXUWFJFHSA-N 0 3 420.550 2.306 10 0 HEAEHN CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C ZINC000035442523 291204001 /nfs/dbraw/zinc/20/40/01/291204001.db2.gz XZILMXAXOBURBI-ZVDOUQERSA-N 0 3 420.985 2.362 10 0 biogenic HEAEHN CN1CCN(CCCNC(=O)[C@H]2Cc3ccccc3N2C(=O)c2ccccc2)CC1 ZINC000022937713 558725923 /nfs/dbraw/zinc/72/59/23/558725923.db2.gz ICYJWBPVXSSIQB-JOCHJYFZSA-N 0 3 406.530 2.012 10 0 HEAEHN O=C(c1c[nH]nc1[C@H]1CCCN(CCc2ccc3c(c2)CCO3)C1)N1CCOCC1 ZINC000328602697 569416558 /nfs/dbraw/zinc/41/65/58/569416558.db2.gz CGJIEBDBCOYJLK-IBGZPJMESA-N 0 3 410.518 2.239 10 0 HEAEHN CN(C(=O)c1ccc(Cn2cnnn2)cc1)[C@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000012002720 558308652 /nfs/dbraw/zinc/30/86/52/558308652.db2.gz DHEBWMGFWLORSL-QFIPXVFZSA-N 0 3 416.529 2.425 10 0 HEAEHN CC(=O)N(CCN(C)C)Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1 ZINC000036312209 569132765 /nfs/dbraw/zinc/13/27/65/569132765.db2.gz JRUDFLHIOFEDCQ-UHFFFAOYSA-N 0 3 403.502 2.143 10 0 HEAEHN O=c1cc(N2CC[C@H](O)C2)cnn1[C@H]1CCCN(Cc2cccc3cnccc32)C1 ZINC000328604220 569417364 /nfs/dbraw/zinc/41/73/64/569417364.db2.gz IZYABHHCFHMPLF-FPOVZHCZSA-N 0 3 405.502 2.200 10 0 HEAEHN CCOC(=O)C1CCN(Cc2ccc(OC)c(OC[C@@H](O)CN3CCCC3)c2)CC1 ZINC000011817825 559260522 /nfs/dbraw/zinc/26/05/22/559260522.db2.gz QROMGYROCUDSMO-FQEVSTJZSA-N 0 3 420.550 2.306 10 0 HEAEHN CC(C)CC(=O)Nc1ccc(N2CCN(C[C@@H](O)CN3CCCCC3)CC2)nc1 ZINC000096280568 568717970 /nfs/dbraw/zinc/71/79/70/568717970.db2.gz LQSVKQMVJRUPQD-FQEVSTJZSA-N 0 3 403.571 2.035 10 0 HEAEHN O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(C2CCCCC2)CC1 ZINC000020116647 571314740 /nfs/dbraw/zinc/31/47/40/571314740.db2.gz HKHPGYGVCHLYOP-UHFFFAOYSA-N 0 3 404.536 2.008 10 0 HEAEHN COCCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1cc3ccccc3o1)CC2 ZINC000072128402 558503516 /nfs/dbraw/zinc/50/35/16/558503516.db2.gz ZBZPWBXYTGAZMV-GOSISDBHSA-N 0 3 416.474 2.367 10 0 HEAEHN CN(Cc1ccccc1)S(=O)(=O)NCCC1(O)CCN(Cc2ccccc2)CC1 ZINC000718009753 558865482 /nfs/dbraw/zinc/86/54/82/558865482.db2.gz CRVNAWZKWWAFDV-UHFFFAOYSA-N 0 3 417.575 2.370 10 0 HEAEHN CNCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C)c4C)ccc3NC(=O)[C@@H]2C1 ZINC000008300239 291205688 /nfs/dbraw/zinc/20/56/88/291205688.db2.gz CWCLCLOSYQHRGB-UWJYYQICSA-N 0 3 420.513 2.231 10 0 HEAEHN CN(C)CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2CN(C)C)c1=O ZINC000004237219 291204949 /nfs/dbraw/zinc/20/49/49/291204949.db2.gz STCVQLMTRRJTIL-PKOBYXMFSA-N 0 3 408.546 2.084 10 0 biogenic HEAEHN NC(=[NH2+])N1CCc2ccc(OCC3(C(=O)[O-])CCN(c4ccncc4)CC3)cc2C1 ZINC000003981896 132269520 /nfs/dbraw/zinc/26/95/20/132269520.db2.gz MISBTXJXWSXZBF-UHFFFAOYSA-N 0 3 409.490 2.083 10 0 HEAEHN COCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1cc3ccccc3o1)CC2 ZINC000072128403 558503407 /nfs/dbraw/zinc/50/34/07/558503407.db2.gz ZBZPWBXYTGAZMV-SFHVURJKSA-N 0 3 416.474 2.367 10 0 HEAEHN O=C(Nc1ccccc1)[C@H]1O[C@H](CCN2CCN(c3ccccn3)CC2)CC[C@@H]1O ZINC000030879037 560090014 /nfs/dbraw/zinc/09/00/14/560090014.db2.gz RPZLOMRSLBFWGU-ONTIZHBOSA-N 0 3 410.518 2.141 10 0 biogenic HEAEHN CC1CCN(c2nnc(C(=O)N3CCN(CCN(C)C)CC3)c3ccccc32)CC1 ZINC000034838011 557468325 /nfs/dbraw/zinc/46/83/25/557468325.db2.gz VULMVWCQTAAQLN-UHFFFAOYSA-N 0 3 410.566 2.186 10 0 HEAEHN CC(C(=O)N1C[C@H](C)C[C@@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000221896041 568455793 /nfs/dbraw/zinc/45/57/93/568455793.db2.gz XMBULUCKWNDZJU-UPJWGTAASA-N 0 3 412.537 2.410 10 0 HEAEHN CCc1nc(C)c(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)[nH]1 ZINC000011663253 132348728 /nfs/dbraw/zinc/34/87/28/132348728.db2.gz ONJULAIJJVILDN-NHCUHLMSSA-N 0 3 401.530 2.177 10 0 HEAEHN COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1C1CCN(C)CC1 ZINC000020149383 523789292 /nfs/dbraw/zinc/78/92/92/523789292.db2.gz SAFGUYARXJRRCL-RDJZCZTQSA-N 0 3 413.440 2.145 10 0 HEAEHN CCN1CCC[C@@H]1CNC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O ZINC000005109192 568979430 /nfs/dbraw/zinc/97/94/30/568979430.db2.gz AWKRZAGVTRCSMV-OAHLLOKOSA-N 0 3 401.536 2.400 10 0 HEAEHN COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(C3)CCc1c3cc(OC)c(OC)cc3[nH]c12 ZINC000238779888 291205866 /nfs/dbraw/zinc/20/58/66/291205866.db2.gz RCDVEJINCXVEQG-UNJQAPKOSA-N 0 3 414.502 2.243 10 0 biogenic HEAEHN CCN1CCC[C@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000004575593 132279100 /nfs/dbraw/zinc/27/91/00/132279100.db2.gz SUTKUKCHSDEOJS-GAJHUEQPSA-N 0 3 424.501 2.493 10 0 HEAEHN COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1Cc1ccccc1 ZINC000032537159 523912993 /nfs/dbraw/zinc/91/29/93/523912993.db2.gz ZJCORRQISSIKKT-CTNGQTDRSA-N 0 3 403.473 2.460 10 0 HEAEHN COc1cc(CNCCN2CCOCC2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000022937296 558527511 /nfs/dbraw/zinc/52/75/11/558527511.db2.gz NTYZSASJXDESJP-UHFFFAOYSA-N 0 3 413.518 2.443 10 0 HEAEHN CN1CCN(CCCNC(=O)[C@@H]2Cc3ccccc3N2C(=O)c2ccccc2)CC1 ZINC000022937711 558725773 /nfs/dbraw/zinc/72/57/73/558725773.db2.gz ICYJWBPVXSSIQB-QFIPXVFZSA-N 0 3 406.530 2.012 10 0 HEAEHN CN1CCN(CC2CCN(C(=O)[C@H]3C[C@@]34CCOc3ccc(F)cc34)CC2)CC1 ZINC000328603153 569416889 /nfs/dbraw/zinc/41/68/89/569416889.db2.gz FENHTMDXVMQKBJ-NFBKMPQASA-N 0 3 401.526 2.352 10 0 HEAEHN O=c1cc(N2CC[C@H](O)C2)cnn1[C@@H]1CCCN(Cc2cccc3cnccc32)C1 ZINC000328604219 569417373 /nfs/dbraw/zinc/41/73/73/569417373.db2.gz IZYABHHCFHMPLF-CTNGQTDRSA-N 0 3 405.502 2.200 10 0 HEAEHN CC(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000072180724 558930621 /nfs/dbraw/zinc/93/06/21/558930621.db2.gz HULCZJLVCAMAJD-QOFIPBISSA-N 0 3 411.498 2.381 10 0 in-vitro HEAEHN CCn1c2ccccc2nc(N2CCC(C(=O)NCCN3CCCCC3)CC2)c1=O ZINC000035401238 569035478 /nfs/dbraw/zinc/03/54/78/569035478.db2.gz CEASUEODWUOQTN-UHFFFAOYSA-N 0 3 411.550 2.235 10 0 HEAEHN CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccccc2)c1 ZINC000067899007 291205348 /nfs/dbraw/zinc/20/53/48/291205348.db2.gz ZUTLQEYXGCGNOY-UWHLTILDSA-N 0 3 422.489 2.029 10 0 biogenic HEAEHN Cn1cc2c(n1)nc(C(=O)NC1CCN(Cc3ccccc3)CC1)nc2N1CCCC1 ZINC000065284286 558822920 /nfs/dbraw/zinc/82/29/20/558822920.db2.gz PFUKMOOBGOVWJL-UHFFFAOYSA-N 0 3 419.533 2.358 10 0 HEAEHN