smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1n[nH]c(CC(C)C)n1 ZINC000218284382 526292950 /nfs/dbraw/zinc/29/29/50/526292950.db2.gz LMQFCQPFFKGXFR-UHFFFAOYSA-N 0 1 352.442 3.117 50 70 FGIAMN Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nc(CC(C)C)n[nH]1 ZINC000218284382 526292956 /nfs/dbraw/zinc/29/29/56/526292956.db2.gz LMQFCQPFFKGXFR-UHFFFAOYSA-N 0 1 352.442 3.117 50 70 FGIAMN Cc1ccc2nc([C@@H](NC(=O)c3cc4c([nH]c3=O)CCC4)C(C)C)[nH]c2c1 ZINC000217040381 206362874 /nfs/dbraw/zinc/36/28/74/206362874.db2.gz YIDWEPKWKWZGJY-SFHVURJKSA-N 0 1 364.449 3.175 50 70 FGIAMN O=C(NCCc1noc(C2CCC2)n1)[C@@H]1CCCCN1Cc1ccccc1 ZINC000217203552 526466656 /nfs/dbraw/zinc/46/66/56/526466656.db2.gz CBHDZOGCRIPKPU-SFHVURJKSA-N 0 1 368.481 3.051 50 70 FGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1ccc(C)o1 ZINC000217995422 497000128 /nfs/dbraw/zinc/00/01/28/497000128.db2.gz RCPKCHAOZAOVRB-LLVKDONJSA-N 0 1 368.341 3.352 50 70 FGIAMN CC(C)C[C@H](NC(=O)c1[nH]nc2c1CCC2)c1nc2ccccc2n1C ZINC000218391138 497002737 /nfs/dbraw/zinc/00/27/37/497002737.db2.gz RYSFTASAVXVARV-INIZCTEOSA-N 0 1 351.454 3.302 50 70 FGIAMN C[C@H](O)c1cc2n(n1)CCCN(C1CCN(c3cccc(Cl)c3)CC1)C2 ZINC000217085863 132272052 /nfs/dbraw/zinc/27/20/52/132272052.db2.gz OJGIXVKBGXOINH-HNNXBMFYSA-N 0 1 374.916 3.465 50 70 FGIAMN CCCc1nc2ccccc2n1[C@H](C)C(=O)N1CCC(c2nc[nH]n2)CC1 ZINC000218380940 521544881 /nfs/dbraw/zinc/54/48/81/521544881.db2.gz YVYMNLGIEWSVJN-CQSZACIVSA-N 0 1 366.469 3.074 50 70 FGIAMN Cc1ccc2nc(SCC(=O)N3CCC[C@@H](c4ccncn4)C3)[nH]c2c1 ZINC000217628815 526100864 /nfs/dbraw/zinc/10/08/64/526100864.db2.gz CMHUZJXVEODAIM-CQSZACIVSA-N 0 1 367.478 3.160 50 70 FGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccc(C)o1 ZINC000217995339 497000286 /nfs/dbraw/zinc/00/02/86/497000286.db2.gz RCPKCHAOZAOVRB-NSHDSACASA-N 0 1 368.341 3.352 50 70 FGIAMN CCc1oc(C(=O)N2CCC(c3ccncn3)CC2)cc1CN(CC)CC ZINC000218548703 522974459 /nfs/dbraw/zinc/97/44/59/522974459.db2.gz DZWZYLWYCONORF-UHFFFAOYSA-N 0 1 370.497 3.494 50 70 FGIAMN O=C(c1cccc(-c2nnc[nH]2)c1)N1CC[C@@H](Oc2ccccc2Cl)C1 ZINC000160067298 495877083 /nfs/dbraw/zinc/87/70/83/495877083.db2.gz FJZPGHCULTVDOC-OAHLLOKOSA-N 0 1 368.824 3.419 50 70 FGIAMN CCN(CC)Cc1cc(C(=O)N2CCC[C@@H](c3ccncn3)C2)c(C)o1 ZINC000218132606 520743486 /nfs/dbraw/zinc/74/34/86/520743486.db2.gz WRFUPGFBGKEGLZ-MRXNPFEDSA-N 0 1 356.470 3.240 50 70 FGIAMN Cc1ccc2nc(CCNc3cc(C4CC(O)C4)nc(C)n3)[nH]c2c1C ZINC000218068295 526098356 /nfs/dbraw/zinc/09/83/56/526098356.db2.gz IAKCUAORNKOSQC-UHFFFAOYSA-N 0 1 351.454 3.171 50 70 FGIAMN O=C(CCN1Cc2ccccc2C1)NCc1c[nH]nc1-c1ccc(F)cc1 ZINC000218250633 526495983 /nfs/dbraw/zinc/49/59/83/526495983.db2.gz UBAIIEJDRVYGED-UHFFFAOYSA-N 0 1 364.424 3.238 50 70 FGIAMN O=C(c1cccc(-c2nnc[nH]2)c1)N1CC[C@H](Oc2ccccc2Cl)C1 ZINC000160067435 495876810 /nfs/dbraw/zinc/87/68/10/495876810.db2.gz FJZPGHCULTVDOC-HNNXBMFYSA-N 0 1 368.824 3.419 50 70 FGIAMN O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(SCCO)cc1 ZINC000217658271 526821492 /nfs/dbraw/zinc/82/14/92/526821492.db2.gz CRGQJEVOQKTWSW-UHFFFAOYSA-N 0 1 361.854 3.231 50 70 FGIAMN Cc1nc([C@H](C)NC(=O)C(C)(C)Oc2cc(C)c(Cl)c(C)c2)n[nH]1 ZINC000217675373 496999110 /nfs/dbraw/zinc/99/91/10/496999110.db2.gz DLFRAMPLFBHGEI-NSHDSACASA-N 0 1 350.850 3.418 50 70 FGIAMN Cc1ccc2nc(CCC(=O)NCc3cn4c(cccc4C)n3)[nH]c2c1C ZINC000217676307 526098775 /nfs/dbraw/zinc/09/87/75/526098775.db2.gz PZSLYVFEVMSQPX-UHFFFAOYSA-N 0 1 361.449 3.385 50 70 FGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1ccccc1 ZINC000217861538 571351194 /nfs/dbraw/zinc/35/11/94/571351194.db2.gz QLGLGQWPZOYJCN-CYBMUJFWSA-N 0 1 364.353 3.451 50 70 FGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccccc1 ZINC000217861459 571351143 /nfs/dbraw/zinc/35/11/43/571351143.db2.gz QLGLGQWPZOYJCN-ZDUSSCGKSA-N 0 1 364.353 3.451 50 70 FGIAMN CCN(CC)Cc1cc(C(=O)NCc2cn3c(cccc3C)n2)c(C)o1 ZINC000217102161 496994607 /nfs/dbraw/zinc/99/46/07/496994607.db2.gz IQNNSWGVJDTLOD-UHFFFAOYSA-N 0 1 354.454 3.316 50 70 FGIAMN CC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCC(c3[nH]ncc3C)CC2)c1C ZINC000218047308 497000180 /nfs/dbraw/zinc/00/01/80/497000180.db2.gz VIJFBWBZHQVLOB-CYBMUJFWSA-N 0 1 371.485 3.091 50 70 FGIAMN CN1CCN(c2ccc(C(=O)N3CC[C@H]3c3ccc(F)cc3)cc2)CC1 ZINC000217995635 132272670 /nfs/dbraw/zinc/27/26/70/132272670.db2.gz GYIOFAGCUAEDSH-FQEVSTJZSA-N 0 1 353.441 3.165 50 70 FGIAMN COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(C)cc(=O)oc3c21 ZINC000218000091 497000026 /nfs/dbraw/zinc/00/00/26/497000026.db2.gz DNGPJOIPDOGPLB-LBPRGKRZSA-N 0 1 352.342 3.257 50 70 FGIAMN C[C@@H](O)c1cc2n(n1)CCCN(C1CCN(c3cccc(Cl)c3)CC1)C2 ZINC000217085844 132272121 /nfs/dbraw/zinc/27/21/21/132272121.db2.gz OJGIXVKBGXOINH-OAHLLOKOSA-N 0 1 374.916 3.465 50 70 FGIAMN CC[C@@H](NC(=O)CCCN1Cc2ccccc2C1)c1cn2cccnc2n1 ZINC000217047159 496993129 /nfs/dbraw/zinc/99/31/29/496993129.db2.gz NPTPMHPIDHYLGQ-GOSISDBHSA-N 0 1 363.465 3.093 50 70 FGIAMN Cc1ccc2nc([C@H](NC(=O)c3cc4c([nH]c3=O)CCC4)C(C)C)[nH]c2c1 ZINC000217040418 496993562 /nfs/dbraw/zinc/99/35/62/496993562.db2.gz YIDWEPKWKWZGJY-GOSISDBHSA-N 0 1 364.449 3.175 50 70 FGIAMN O=C(Nc1cnn(CC2CCOCC2)c1)c1cc(-c2ccc(F)cc2)n[nH]1 ZINC000218199169 497000985 /nfs/dbraw/zinc/00/09/85/497000985.db2.gz XQLWGERUMQOAII-UHFFFAOYSA-N 0 1 369.400 3.091 50 70 FGIAMN CN(Cc1cnc2ccccc2n1)C(=O)CN1CC[C@H](c2ccccc2)C1 ZINC000218129697 523501338 /nfs/dbraw/zinc/50/13/38/523501338.db2.gz GGFZGINUYDLYGL-SFHVURJKSA-N 0 1 360.461 3.078 50 70 FGIAMN CC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(c3[nH]ncc3C)CC2)c1C ZINC000218047223 497000052 /nfs/dbraw/zinc/00/00/52/497000052.db2.gz VIJFBWBZHQVLOB-ZDUSSCGKSA-N 0 1 371.485 3.091 50 70 FGIAMN CCN(CCc1nc2ccc(F)cc2[nH]1)C(=O)CSc1ccccn1 ZINC000218248288 521173885 /nfs/dbraw/zinc/17/38/85/521173885.db2.gz QKUIZGWXELGOEZ-UHFFFAOYSA-N 0 1 358.442 3.280 50 70 FGIAMN C[C@H](NC(=O)c1c[nH]c2ccc(Cl)cc2c1=O)c1nnc2ccccn21 ZINC000218387740 497001910 /nfs/dbraw/zinc/00/19/10/497001910.db2.gz CDINREFHYUOFPR-JTQLQIEISA-N 0 1 367.796 3.128 50 70 FGIAMN Cc1cc(C)n(Cc2cccc(C(=O)N(C)Cc3n[nH]c4c3CCC4)c2)n1 ZINC000218519241 524541174 /nfs/dbraw/zinc/54/11/74/524541174.db2.gz VKPNWAKJWMVDOY-UHFFFAOYSA-N 0 1 363.465 3.032 50 70 FGIAMN Cc1ccc2nc([C@H](C)NC(=O)c3ccc(SCCO)cc3)[nH]c2c1 ZINC000217847853 526104585 /nfs/dbraw/zinc/10/45/85/526104585.db2.gz XABPYRAPHYYJAV-ZDUSSCGKSA-N 0 1 355.463 3.447 50 70 FGIAMN O=C(COCc1nc2ccc(F)cc2[nH]1)NCc1ccc2ccccc2n1 ZINC000217869408 526942422 /nfs/dbraw/zinc/94/24/22/526942422.db2.gz AGLIZOUHLAFVLT-UHFFFAOYSA-N 0 1 364.380 3.083 50 70 FGIAMN O=C(c1ccc2ncccc2c1)N1CCN(C2Cc3ccccc3C2)CC1 ZINC000218566921 497003306 /nfs/dbraw/zinc/00/33/06/497003306.db2.gz OOLICUSYFCVRDD-UHFFFAOYSA-N 0 1 357.457 3.160 50 70 FGIAMN CC(C)c1n[nH]c(NC(=O)c2cn(-c3ccccc3)c(=O)c3ccccc23)n1 ZINC000218390492 206370238 /nfs/dbraw/zinc/37/02/38/206370238.db2.gz NFQPTADFFMGCSA-UHFFFAOYSA-N 0 1 373.416 3.485 50 70 FGIAMN CC(C)c1nc(NC(=O)c2cn(-c3ccccc3)c(=O)c3ccccc23)n[nH]1 ZINC000218390492 206370240 /nfs/dbraw/zinc/37/02/40/206370240.db2.gz NFQPTADFFMGCSA-UHFFFAOYSA-N 0 1 373.416 3.485 50 70 FGIAMN Cc1nc([C@@H](C)NC(=O)C(C)(C)Oc2cc(C)c(Cl)c(C)c2)n[nH]1 ZINC000217675288 527025710 /nfs/dbraw/zinc/02/57/10/527025710.db2.gz DLFRAMPLFBHGEI-LLVKDONJSA-N 0 1 350.850 3.418 50 70 FGIAMN O=c1cc(CN2CCc3ccccc3C2)oc(CN2CCCCCC2)c1O ZINC000218298294 527479909 /nfs/dbraw/zinc/47/99/09/527479909.db2.gz VISUFYMESDHFMC-UHFFFAOYSA-N 0 1 368.477 3.280 50 70 FGIAMN O=C(NCCc1nc2c(s1)CCCC2)[C@@H]1CCCN1Cc1ccccc1 ZINC000218595469 206372214 /nfs/dbraw/zinc/37/22/14/206372214.db2.gz PNWLQPZIIGXFKJ-SFHVURJKSA-N 0 1 369.534 3.345 50 70 FGIAMN CC1CCN(Cc2ccc(C(=O)N3CCC(c4ccncn4)CC3)o2)CC1 ZINC000218443078 206370204 /nfs/dbraw/zinc/37/02/04/206370204.db2.gz VMFRMJILVZOJMP-UHFFFAOYSA-N 0 1 368.481 3.321 50 70 FGIAMN Cc1ccc2nc([C@@H](C)NC(=O)c3ccc(SCCO)cc3)[nH]c2c1 ZINC000217847790 526106451 /nfs/dbraw/zinc/10/64/51/526106451.db2.gz XABPYRAPHYYJAV-CYBMUJFWSA-N 0 1 355.463 3.447 50 70 FGIAMN CC[C@H](NC(=O)c1cc(C(C)(C)C)nc(=O)[nH]1)c1nc2ccc(C)cc2[nH]1 ZINC000217582659 206364246 /nfs/dbraw/zinc/36/42/46/206364246.db2.gz KTXPHULWXIGSHB-LBPRGKRZSA-N 0 1 367.453 3.133 50 70 FGIAMN COc1ccc(-c2nc3c([nH]2)CN(CCC(F)(F)C(F)F)CC3)cn1 ZINC000218562715 206371552 /nfs/dbraw/zinc/37/15/52/206371552.db2.gz FBKSWAJLCSYVFW-UHFFFAOYSA-N 0 1 358.339 3.129 50 70 FGIAMN Cc1c(NC(=O)N2CC[N@H+]3CCCC[C@H]3C2)cnn1-c1cc(C)ccc1C ZINC000160738536 206228474 /nfs/dbraw/zinc/22/84/74/206228474.db2.gz DSQFQLCUPBSVTR-SFHVURJKSA-N 0 1 367.497 3.500 50 70 FGIAMN Cc1c(NC(=O)N2CCN3CCCC[C@H]3C2)cnn1-c1cc(C)ccc1C ZINC000160738536 206228478 /nfs/dbraw/zinc/22/84/78/206228478.db2.gz DSQFQLCUPBSVTR-SFHVURJKSA-N 0 1 367.497 3.500 50 70 FGIAMN CC[C@H](NC(=O)CCCN1Cc2ccccc2C1)c1cn2cccnc2n1 ZINC000217047199 496992779 /nfs/dbraw/zinc/99/27/79/496992779.db2.gz NPTPMHPIDHYLGQ-SFHVURJKSA-N 0 1 363.465 3.093 50 70 FGIAMN O=C(NC1CCN(c2ccccc2)CC1)[C@@H]1CCCN1Cc1ccccc1 ZINC000218341693 527534840 /nfs/dbraw/zinc/53/48/40/527534840.db2.gz KQMNHUJJVMCJEU-QFIPXVFZSA-N 0 1 363.505 3.436 50 70 FGIAMN CC(C)[C@H](NC(=O)c1[nH]nc2c1CCCC2)c1nc2ccccc2n1C ZINC000218381630 497002184 /nfs/dbraw/zinc/00/21/84/497002184.db2.gz VTFDSXPXZQIDIP-KRWDZBQOSA-N 0 1 351.454 3.302 50 70 FGIAMN CC(C)c1n[nH]c(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)n1 ZINC000218605682 497003864 /nfs/dbraw/zinc/00/38/64/497003864.db2.gz IEOWKCDKGMHYHI-UHFFFAOYSA-N 0 1 366.450 3.486 50 70 FGIAMN CC(C)c1nc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)n[nH]1 ZINC000218605682 497003868 /nfs/dbraw/zinc/00/38/68/497003868.db2.gz IEOWKCDKGMHYHI-UHFFFAOYSA-N 0 1 366.450 3.486 50 70 FGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1ccco1 ZINC000217982770 497000665 /nfs/dbraw/zinc/00/06/65/497000665.db2.gz QKVIPJBEWFUNFW-SNVBAGLBSA-N 0 1 354.314 3.044 50 70 FGIAMN O=c1cc(CN2CCCCCC2)oc(CN2CCc3ccccc3C2)c1O ZINC000218226115 527476562 /nfs/dbraw/zinc/47/65/62/527476562.db2.gz MQUGGTZRXPWASR-UHFFFAOYSA-N 0 1 368.477 3.280 50 70 FGIAMN O=C(CCc1nc(-c2ccco2)no1)NCc1nc2ccc(Cl)cc2[nH]1 ZINC000217200301 526646051 /nfs/dbraw/zinc/64/60/51/526646051.db2.gz IFEWSVQWGNIJFI-UHFFFAOYSA-N 0 1 371.784 3.108 50 70 FGIAMN CCc1nc(-c2cc(-c3ccccn3)n[nH]2)n(Cc2ccc3c(c2)OCO3)n1 ZINC000217629903 522141003 /nfs/dbraw/zinc/14/10/03/522141003.db2.gz UIQYIDOGMFHACC-UHFFFAOYSA-N 0 1 374.404 3.070 50 70 FGIAMN COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(C)cc(=O)oc3c21 ZINC000218000189 210175148 /nfs/dbraw/zinc/17/51/48/210175148.db2.gz DNGPJOIPDOGPLB-GFCCVEGCSA-N 0 1 352.342 3.257 50 70 FGIAMN Cc1cc(Oc2ccc(NS(=O)(=O)c3c[nH]c4ncccc34)cc2)n[nH]1 ZINC000160684200 496019987 /nfs/dbraw/zinc/01/99/87/496019987.db2.gz RMOHTMUAJPBHOZ-UHFFFAOYSA-N 0 1 369.406 3.188 50 70 FGIAMN CCN(CC)Cc1cc(C(=O)N2CCC[C@H](c3ccncn3)C2)c(C)o1 ZINC000218132677 520743309 /nfs/dbraw/zinc/74/33/09/520743309.db2.gz WRFUPGFBGKEGLZ-INIZCTEOSA-N 0 1 356.470 3.240 50 70 FGIAMN O=C(NCCc1noc(C2CCC2)n1)[C@H]1CCCCN1Cc1ccccc1 ZINC000217203559 526466898 /nfs/dbraw/zinc/46/68/98/526466898.db2.gz CBHDZOGCRIPKPU-GOSISDBHSA-N 0 1 368.481 3.051 50 70 FGIAMN CCCc1nc2ccccc2n1[C@@H](C)C(=O)N1CCC(c2nc[nH]n2)CC1 ZINC000218380878 497002570 /nfs/dbraw/zinc/00/25/70/497002570.db2.gz YVYMNLGIEWSVJN-AWEZNQCLSA-N 0 1 366.469 3.074 50 70 FGIAMN COc1ccc2nc(CCN(C)C(=O)c3ccc(CSC)o3)[nH]c2c1 ZINC000218681237 497004704 /nfs/dbraw/zinc/00/47/04/497004704.db2.gz LCRFRFCYEATCEP-UHFFFAOYSA-N 0 1 359.451 3.342 50 70 FGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccco1 ZINC000217982706 210174237 /nfs/dbraw/zinc/17/42/37/210174237.db2.gz QKVIPJBEWFUNFW-JTQLQIEISA-N 0 1 354.314 3.044 50 70 FGIAMN CN1CCN(c2ccc(C(=O)N3CC[C@@H]3c3ccc(F)cc3)cc2)CC1 ZINC000217995555 132272869 /nfs/dbraw/zinc/27/28/69/132272869.db2.gz GYIOFAGCUAEDSH-HXUWFJFHSA-N 0 1 353.441 3.165 50 70 FGIAMN CC[C@@H](NC(=O)c1cc(C(C)(C)C)nc(=O)[nH]1)c1nc2ccc(C)cc2[nH]1 ZINC000217582590 496998549 /nfs/dbraw/zinc/99/85/49/496998549.db2.gz KTXPHULWXIGSHB-GFCCVEGCSA-N 0 1 367.453 3.133 50 70 FGIAMN Cc1ccc2nc(C3CCN(C(=O)CSc4ncccn4)CC3)[nH]c2c1 ZINC000218599699 497003746 /nfs/dbraw/zinc/00/37/46/497003746.db2.gz PJTMLQWDEJCNNM-UHFFFAOYSA-N 0 1 367.478 3.160 50 70 FGIAMN Cc1ccc2nc(SCC(=O)N3CCC[C@H](c4ccncn4)C3)[nH]c2c1 ZINC000217628900 526102105 /nfs/dbraw/zinc/10/21/05/526102105.db2.gz CMHUZJXVEODAIM-AWEZNQCLSA-N 0 1 367.478 3.160 50 70 FGIAMN Cc1c(NC(=O)N2CCN3CCCC[C@@H]3C2)cnn1-c1cc(C)ccc1C ZINC000160738389 496032082 /nfs/dbraw/zinc/03/20/82/496032082.db2.gz DSQFQLCUPBSVTR-GOSISDBHSA-N 0 1 367.497 3.500 50 70 FGIAMN CN(Cc1cnc2ccccc2n1)C(=O)CN1CC[C@@H](c2ccccc2)C1 ZINC000218129615 523501121 /nfs/dbraw/zinc/50/11/21/523501121.db2.gz GGFZGINUYDLYGL-GOSISDBHSA-N 0 1 360.461 3.078 50 70 FGIAMN Cc1n[nH]c(C)c1CCCNC(=O)CSc1nc2ccc(C)cc2[nH]1 ZINC000218164072 526493489 /nfs/dbraw/zinc/49/34/89/526493489.db2.gz HGGNDINUOKDFMA-UHFFFAOYSA-N 0 1 357.483 3.052 50 70 FGIAMN