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)NCCCN[C@H](C)c1c(Cl)ccc(F)c1Cl ZINC000127680693 700765014 /nfs/dbraw/zinc/76/50/14/700765014.db2.gz QIBJVAFIPWIXHD-SECBINFHSA-N 0 1 357.278 3.113 10 0 FGAEMN CCCC(=O)N[C@@H]1CCCN(Cc2cc(Br)cc(C)c2O)C1 ZINC000179932110 705721072 /nfs/dbraw/zinc/72/10/72/705721072.db2.gz SOUFBQZYPGVUOD-OAHLLOKOSA-N 0 1 369.303 3.344 10 0 FGAEMN Cc1n[nH]c(C)c1NC(=O)CN[C@@H](C)c1cccc(Br)c1 ZINC000182570769 705851174 /nfs/dbraw/zinc/85/11/74/705851174.db2.gz VPWOYSRKWNBCAO-VIFPVBQESA-N 0 1 351.248 3.078 10 0 FGAEMN C[C@@H](NC(=O)Cc1n[nH]c2c1CCCC2)c1cccc(Br)c1 ZINC000188308410 712767026 /nfs/dbraw/zinc/76/70/26/712767026.db2.gz IYBCAKKPKLPIFM-LLVKDONJSA-N 0 1 362.271 3.471 10 0 FGAEMN Cc1ncc(CN2CCN(Cc3c(O)ccc(Cl)c3F)CC2)s1 ZINC000191334632 712834333 /nfs/dbraw/zinc/83/43/33/712834333.db2.gz MOOYAFMVRWLCIS-UHFFFAOYSA-N 0 1 355.866 3.267 10 0 FGAEMN O=C(N[C@@H]1CN2CCC1CC2)c1ccc(COc2ccccc2Cl)o1 ZINC000222532517 713570059 /nfs/dbraw/zinc/57/00/59/713570059.db2.gz ZEYPPIRZLXCAPF-MRXNPFEDSA-N 0 1 360.841 3.336 10 0 FGAEMN Cc1nnc(NC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)s1 ZINC000248662965 713655678 /nfs/dbraw/zinc/65/56/78/713655678.db2.gz YXTXGHNEQPVVRC-CHWSQXEVSA-N 0 1 370.400 3.096 10 0 FGAEMN CC(C)[C@H]1OCCC[C@@H]1Nc1cc[nH+]c(NC(C)(C)CCC(=O)[O-])n1 ZINC000263397148 713744750 /nfs/dbraw/zinc/74/47/50/713744750.db2.gz HYQOFECVXBUTRH-XJKSGUPXSA-N 0 1 350.463 3.147 10 0 FGAEMN Cc1ccc(CN2CCC[C@@H]([N@@H+](C)CC(=O)[O-])CC2)cc1Br ZINC000263511835 713747862 /nfs/dbraw/zinc/74/78/62/713747862.db2.gz NOOBCSRJEIIJBZ-OAHLLOKOSA-N 0 1 369.303 3.128 10 0 FGAEMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1 ZINC000263529320 713748345 /nfs/dbraw/zinc/74/83/45/713748345.db2.gz VPOIUDNVHWSKCB-OAHLLOKOSA-N 0 1 362.367 3.215 10 0 FGAEMN CC(C)c1cnc(CN2CC[C@@H](Oc3ccnc(CN(C)C)c3)C2)s1 ZINC000886052881 739212560 /nfs/dbraw/zinc/21/25/60/739212560.db2.gz HCIBQVZGMOOBBL-QGZVFWFLSA-N 0 1 360.527 3.376 10 0 FGAEMN O=C([O-])[C@@H]1C[N@H+](CCC=C(c2ccccc2)c2ccccc2)CC[C@H]1O ZINC000036338611 203930603 /nfs/dbraw/zinc/93/06/03/203930603.db2.gz HNWMKJPGUCBWRA-NHCUHLMSSA-N 0 1 351.446 3.276 10 0 FGAEMN CC[C@H](CO)N(Cc1c[nH]nc1-c1ccc(F)cc1)Cc1ccncc1 ZINC000055368697 205215714 /nfs/dbraw/zinc/21/57/14/205215714.db2.gz LUAQEYYICRYQAD-LJQANCHMSA-N 0 1 354.429 3.384 10 0 FGAEMN CN(C(=O)OCc1ccccc1)[C@H](C[N@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000002580980 206229489 /nfs/dbraw/zinc/22/94/89/206229489.db2.gz XXJCJEOBWAOPCT-WOJBJXKFSA-N 0 1 354.450 3.063 10 0 FGAEMN CC[C@H](c1ccc(Br)cc1)N1CC[C@H](N2CCOCC2)C1 ZINC000131684612 494698383 /nfs/dbraw/zinc/69/83/83/494698383.db2.gz UPDNPNIXNGVOEG-DLBZAZTESA-N 0 1 353.304 3.307 10 0 FGAEMN CCNC(=O)c1cccc(NC(=O)CN[C@H](C)c2ccc(F)c(F)c2)c1 ZINC000007540768 494026984 /nfs/dbraw/zinc/02/69/84/494026984.db2.gz LVQSIUAAHDZLEH-GFCCVEGCSA-N 0 1 361.392 3.004 10 0 FGAEMN C[C@@H](N[C@@H](C)C(=O)Nc1cc(F)ccc1F)c1ccc2c(c1)OCCO2 ZINC000052658472 494050866 /nfs/dbraw/zinc/05/08/66/494050866.db2.gz AOIJPQBALWPJOF-NEPJUHHUSA-N 0 1 362.376 3.414 10 0 FGAEMN CN1CCN(c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc32)CC1 ZINC000043204082 494276957 /nfs/dbraw/zinc/27/69/57/494276957.db2.gz LBTYSQJQYXYHSY-UHFFFAOYSA-N 0 1 361.424 3.465 10 0 FGAEMN COc1ccc([C@H](C)N[C@H](C)C(=O)NCc2ccccc2C)cc1OC ZINC000079306466 494434480 /nfs/dbraw/zinc/43/44/80/494434480.db2.gz JXZSELLQYPTXFI-JKSUJKDBSA-N 0 1 356.466 3.368 10 0 FGAEMN Cc1c(Br)cccc1CN1CCCN(c2cccnn2)CC1 ZINC000090526825 494479126 /nfs/dbraw/zinc/47/91/26/494479126.db2.gz WPINQIJADLDHOY-UHFFFAOYSA-N 0 1 361.287 3.260 10 0 FGAEMN CC1(C)CO[C@@H](c2ccccc2)CN1C[C@H](O)COCc1cccs1 ZINC000067230676 494498297 /nfs/dbraw/zinc/49/82/97/494498297.db2.gz IOVANQYSMZUCPF-PKOBYXMFSA-N 0 1 361.507 3.478 10 0 FGAEMN C[C@@H](CNC(=O)N1CCC[C@H](C(F)(F)F)C1)N1CCc2ccccc2C1 ZINC000047004376 494612661 /nfs/dbraw/zinc/61/26/61/494612661.db2.gz OYXQDQFNNYIPBR-YOEHRIQHSA-N 0 1 369.431 3.417 10 0 FGAEMN C[C@H](CNC(=O)N1CCC[C@H](C(F)(F)F)C1)N1CCc2ccccc2C1 ZINC000047004378 494612711 /nfs/dbraw/zinc/61/27/11/494612711.db2.gz OYXQDQFNNYIPBR-PBHICJAKSA-N 0 1 369.431 3.417 10 0 FGAEMN CCn1cnnc1C1CCN(CCOc2ccc(F)cc2Cl)CC1 ZINC000091744417 494665192 /nfs/dbraw/zinc/66/51/92/494665192.db2.gz GJVJAQJRNSAZAN-UHFFFAOYSA-N 0 1 352.841 3.349 10 0 FGAEMN CCOCCN1CCN(C(=O)Nc2cc(F)c(F)cc2F)C[C@@H]1CC ZINC000131966462 494787942 /nfs/dbraw/zinc/78/79/42/494787942.db2.gz FCAQRHXCKPONMK-LBPRGKRZSA-N 0 1 359.392 3.069 10 0 FGAEMN CCN(CC)[C@H](C(=O)N1CCC[C@@H](n2cc(C)cn2)C1)c1ccccc1 ZINC000109125015 494835580 /nfs/dbraw/zinc/83/55/80/494835580.db2.gz UCTRYWFUJHCYGC-UXHICEINSA-N 0 1 354.498 3.438 10 0 FGAEMN CC(C)Cc1ccc([C@@H](C)NC(=O)CN2CCCC[C@@H]2c2nnc[nH]2)cc1 ZINC000121822964 494868678 /nfs/dbraw/zinc/86/86/78/494868678.db2.gz IGCYELKIIDVVSU-VQIMIIECSA-N 0 1 369.513 3.408 10 0 FGAEMN C[NH+](C)C[C@H](NC(=O)c1ccc(Br)c([O-])c1)c1ccccc1 ZINC000132897982 494939758 /nfs/dbraw/zinc/93/97/58/494939758.db2.gz ZHXAUWLMTXOEBH-HNNXBMFYSA-N 0 1 363.255 3.187 10 0 FGAEMN CCC[C@@H](C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1)N(C)C ZINC000122537114 494991249 /nfs/dbraw/zinc/99/12/49/494991249.db2.gz JOEGBMMFUZFRPU-ZDUSSCGKSA-N 0 1 352.891 3.451 10 0 FGAEMN CCN(CC)[C@@H](C(=O)N1CCC[C@@H](c2nncn2CC)C1)c1ccccc1 ZINC000110751339 495006421 /nfs/dbraw/zinc/00/64/21/495006421.db2.gz GNNKSUCMQFSNMQ-RTBURBONSA-N 0 1 369.513 3.087 10 0 FGAEMN CCc1nccn1[C@H]1CCCN(Cc2cc(OC)c(OC)c(OC)c2)C1 ZINC000122931860 495055012 /nfs/dbraw/zinc/05/50/12/495055012.db2.gz BQLIYWWCTMEJHG-INIZCTEOSA-N 0 1 359.470 3.308 10 0 FGAEMN Cc1cccc(NC(=O)[C@@H](C)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1C ZINC000119696067 495220581 /nfs/dbraw/zinc/22/05/81/495220581.db2.gz WMNQVVHWECHYLA-JKSUJKDBSA-N 0 1 374.506 3.385 10 0 FGAEMN CCOCCN1CCN(C(=O)Nc2cccc(Cl)c2F)C[C@@H]1CC ZINC000119768757 495236533 /nfs/dbraw/zinc/23/65/33/495236533.db2.gz MMEJQCDWIRQLKJ-ZDUSSCGKSA-N 0 1 357.857 3.444 10 0 FGAEMN CCOCCN1CCN(C(=O)Nc2cc(Cl)ccc2F)C[C@@H]1CC ZINC000119772149 495237129 /nfs/dbraw/zinc/23/71/29/495237129.db2.gz RKWFVPSSLLVBRB-AWEZNQCLSA-N 0 1 357.857 3.444 10 0 FGAEMN Cc1cccc(C)c1NC(=O)[C@@H](C)N1CC[C@H](CNc2ccccn2)C1 ZINC000103473738 495237409 /nfs/dbraw/zinc/23/74/09/495237409.db2.gz YNLDMRRGJDFZQQ-QZTJIDSGSA-N 0 1 352.482 3.459 10 0 FGAEMN Cc1cc(C(=O)N2C[C@@H]3CCCCN3C[C@@H]2C)ccc1Br ZINC000135498554 495301724 /nfs/dbraw/zinc/30/17/24/495301724.db2.gz NMSRDCFSFRHTOA-ZFWWWQNUSA-N 0 1 351.288 3.456 10 0 FGAEMN Clc1ccc(-c2cc(CN3CCCN(c4cccnn4)CC3)on2)cc1 ZINC000106069850 495409038 /nfs/dbraw/zinc/40/90/38/495409038.db2.gz ICNYMYNZQXFINY-UHFFFAOYSA-N 0 1 369.856 3.497 10 0 FGAEMN CN(Cc1ncc(-c2ccc(F)cc2)o1)[C@H]1CCCN(c2cccnn2)C1 ZINC000106077058 495410580 /nfs/dbraw/zinc/41/05/80/495410580.db2.gz BQZXAPSEIZSFOF-KRWDZBQOSA-N 0 1 367.428 3.372 10 0 FGAEMN C[C@H](NCC(=O)NC(=O)N[C@H]1CCCC[C@@H]1C)c1ccc(F)c(F)c1 ZINC000120596587 495413721 /nfs/dbraw/zinc/41/37/21/495413721.db2.gz OHAPQIBCWGCQSB-MKBNYLNASA-N 0 1 353.413 3.020 10 0 FGAEMN Cc1cc(C[C@@H](C)NC(=O)N[C@@H](C)c2cccc(Br)c2)n[nH]1 ZINC000137046644 495419769 /nfs/dbraw/zinc/41/97/69/495419769.db2.gz SAOWUYLNCOVOJS-PWSUYJOCSA-N 0 1 365.275 3.472 10 0 FGAEMN Cn1cc(CN2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1 ZINC000106158095 495420671 /nfs/dbraw/zinc/42/06/71/495420671.db2.gz VQMOKXXSUFDQIS-UHFFFAOYSA-N 0 1 352.404 3.147 10 0 FGAEMN C[C@@H](c1ccc(Cl)cc1)N1CCN(C[C@H](O)COC(C)(C)C)CC1 ZINC000106204109 495429985 /nfs/dbraw/zinc/42/99/85/495429985.db2.gz LNEILJHNSAMWAV-YJBOKZPZSA-N 0 1 354.922 3.195 10 0 FGAEMN Cc1cnn([C@H]2CCCN(CC(=O)N(C)[C@@H](C)c3ccc(F)cc3)C2)c1 ZINC000106222376 495436138 /nfs/dbraw/zinc/43/61/38/495436138.db2.gz VCEZWADUHFWWDT-LPHOPBHVSA-N 0 1 358.461 3.187 10 0 FGAEMN CN(C)[C@H](Cc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000106454481 495456924 /nfs/dbraw/zinc/45/69/24/495456924.db2.gz GARRDIOPTLKMOY-QGZVFWFLSA-N 0 1 350.384 3.495 10 0 FGAEMN COC(=O)c1sc2[nH]c(CN[C@@H](C)c3ccccc3C)nc(=O)c2c1C 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10 0 FGAEMN O=C(c1cccc(-c2nnc[nH]2)c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000154652034 495684678 /nfs/dbraw/zinc/68/46/78/495684678.db2.gz QZQIALJCPJKFQK-RBUKOAKNSA-N 0 1 362.433 3.200 10 0 FGAEMN O=S(=O)(c1ccccc1-c1ccccc1)N1CCCC[C@H]1c1nnc[nH]1 ZINC000179680310 495688722 /nfs/dbraw/zinc/68/87/22/495688722.db2.gz ZIXXMYINFLIRHQ-KRWDZBQOSA-N 0 1 368.462 3.388 10 0 FGAEMN O=C(NCc1n[nH]c(COc2ccccc2)n1)N1CCC[C@@H]1c1ccco1 ZINC000185879135 495762108 /nfs/dbraw/zinc/76/21/08/495762108.db2.gz GDFDZGDFNNXFSF-OAHLLOKOSA-N 0 1 367.409 3.023 10 0 FGAEMN CSc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nnc[nH]2)cc1Cl ZINC000185887238 495766089 /nfs/dbraw/zinc/76/60/89/495766089.db2.gz BDETWGAINLVMJD-GFCCVEGCSA-N 0 1 372.903 3.096 10 0 FGAEMN C[C@@H](COCc1ccccc1)NC(=O)NC[C@@H](c1cccs1)N(C)C ZINC000173984378 495776792 /nfs/dbraw/zinc/77/67/92/495776792.db2.gz BWLBXZCVRMUACV-RDJZCZTQSA-N 0 1 361.511 3.255 10 0 FGAEMN CN(C)[C@H](Cc1ccccc1)C(=O)N(C)Cc1nc2c(s1)CCCC2 ZINC000176853809 495812730 /nfs/dbraw/zinc/81/27/30/495812730.db2.gz GQUJVSQRVAVHJG-QGZVFWFLSA-N 0 1 357.523 3.153 10 0 FGAEMN Cc1nc([C@@H]2CN(C(=O)Nc3cccc(OCCC(C)C)c3)CCO2)n[nH]1 ZINC000177052522 495903626 /nfs/dbraw/zinc/90/36/26/495903626.db2.gz OQSLGSCASJUNIR-KRWDZBQOSA-N 0 1 373.457 3.143 10 0 FGAEMN Cc1nc([C@H]2CN(C(=O)Nc3cc(Cl)c(C)c(Cl)c3)CCO2)n[nH]1 ZINC000177055235 495904842 /nfs/dbraw/zinc/90/48/42/495904842.db2.gz NSHPNRNHGBTAKP-CYBMUJFWSA-N 0 1 370.240 3.334 10 0 FGAEMN CC(C)[C@H](CNC(=O)CN1CCC(Cn2cccn2)CC1)c1ccccc1 ZINC000171509759 495905691 /nfs/dbraw/zinc/90/56/91/495905691.db2.gz WOXOHOMLKCPKDP-NRFANRHFSA-N 0 1 368.525 3.151 10 0 FGAEMN CCc1noc([C@H](C)N2CCN([C@H](C)CCc3cccc(F)c3)CC2)n1 ZINC000183279510 495912932 /nfs/dbraw/zinc/91/29/32/495912932.db2.gz BILMUYWPWQFBHB-CVEARBPZSA-N 0 1 360.477 3.471 10 0 FGAEMN Cc1cc(N2CCC[C@@H](N[C@@H](C)c3ccc(F)c(Cl)c3)C2=O)n(C)n1 ZINC000174344248 495920302 /nfs/dbraw/zinc/92/03/02/495920302.db2.gz FUJZOPIOLCDYGR-BLLLJJGKSA-N 0 1 364.852 3.367 10 0 FGAEMN 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