smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc([C@H](NC(=O)CN2CCCCCC2)C2CC(O)C2)cn1 ZINC000218107477 407511637 /nfs/dbraw/zinc/51/16/37/407511637.db2.gz FAOFOFMDNKINMR-PUJMQQBBSA-N 0 1 320.437 1.224 50 70 DDIAMN COc1ccc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N2CCCC2)cn1 ZINC000218311097 407515644 /nfs/dbraw/zinc/51/56/44/407515644.db2.gz NZIFZMFGCFDBRD-SLBVQIDZSA-N 0 1 317.389 1.072 50 70 DDIAMN Cn1nccc1CCNC(=O)CCCN1Cc2ccccc2C1 ZINC000217113074 484144677 /nfs/dbraw/zinc/14/46/77/484144677.db2.gz TVINAXJXTAWCOY-UHFFFAOYSA-N 0 1 312.417 1.875 50 70 DDIAMN Cc1nc([C@H](C)NC(=O)c2cc(=O)[nH]c3ccc(F)cc32)n[nH]1 ZINC000217480304 407504510 /nfs/dbraw/zinc/50/45/10/407504510.db2.gz VFFJHPLMYRWBBS-ZETCQYMHSA-N 0 1 315.308 1.585 50 70 DDIAMN CO[C@@H]1COCC[C@H]1NC(=O)CCc1nc2ccc(F)cc2[nH]1 ZINC000218348411 407514845 /nfs/dbraw/zinc/51/48/45/407514845.db2.gz CDBKJNBOPWAOHV-TZMCWYRMSA-N 0 1 321.352 1.555 50 70 DDIAMN CCC[C@@H](NC(C)=O)C(=O)NCc1ccc2nc(C)[nH]c2c1 ZINC000218504091 407520196 /nfs/dbraw/zinc/52/01/96/407520196.db2.gz YPLPVRLKFXZOPN-CQSZACIVSA-N 0 1 302.378 1.792 50 70 DDIAMN Cc1cc(C[C@H](C)NC(=O)Nc2cnn(CC(F)F)c2)n[nH]1 ZINC000160901610 408537331 /nfs/dbraw/zinc/53/73/31/408537331.db2.gz MGDFTMBEFFYWQI-QMMMGPOBSA-N 0 1 312.324 1.932 50 70 DDIAMN CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)c1c[nH]c(=O)cn1 ZINC000217207417 484145569 /nfs/dbraw/zinc/14/55/69/484145569.db2.gz WMYXYQCBNKPONB-UHFFFAOYSA-N 0 1 317.736 1.984 50 70 DDIAMN Cc1cc(=O)cc(C(=O)N2CCCO[C@H](CN3CCCC3)C2)o1 ZINC000217712755 407508753 /nfs/dbraw/zinc/50/87/53/407508753.db2.gz IFFROFLKXRILGA-OAHLLOKOSA-N 0 1 320.389 1.275 50 70 DDIAMN Cc1ccnc(SCC(=O)NCc2n[nH]c3c2CCC3)n1 ZINC000218107944 407513492 /nfs/dbraw/zinc/51/34/92/407513492.db2.gz AEYRPCVKBBMMEV-UHFFFAOYSA-N 0 1 303.391 1.405 50 70 DDIAMN O=C(N1CCNCC1)C1(c2ccccc2Cl)CCOCC1 ZINC000159408344 197351330 /nfs/dbraw/zinc/35/13/30/197351330.db2.gz SZOGZBKGHQCRDM-UHFFFAOYSA-N 0 1 308.809 1.820 50 70 DDIAMN O=C(c1ccc(Cl)s1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217841543 407510004 /nfs/dbraw/zinc/51/00/04/407510004.db2.gz PIOFHPLCFBOIDG-UHFFFAOYSA-N 0 1 311.798 1.478 50 70 DDIAMN CN(C)C(=O)OCCN1CCC[C@H](c2nncn2C2CC2)C1 ZINC000159394205 354234114 /nfs/dbraw/zinc/23/41/14/354234114.db2.gz TZNLNDCZLYCZLR-LBPRGKRZSA-N 0 1 307.398 1.491 50 70 DDIAMN Cn1cc(C(=O)Nc2nc(C3CC3)n[nH]2)c2ccccc2c1=O ZINC000218265010 407516767 /nfs/dbraw/zinc/51/67/67/407516767.db2.gz KBGMDPKZUCSXPF-UHFFFAOYSA-N 0 1 309.329 1.786 50 70 DDIAMN Cn1cc(C(=O)Nc2n[nH]c(C3CC3)n2)c2ccccc2c1=O ZINC000218265010 407516771 /nfs/dbraw/zinc/51/67/71/407516771.db2.gz KBGMDPKZUCSXPF-UHFFFAOYSA-N 0 1 309.329 1.786 50 70 DDIAMN CN1CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000218538020 333393800 /nfs/dbraw/zinc/39/38/00/333393800.db2.gz WXLSWACNYMVNJL-UHFFFAOYSA-N 0 1 301.346 1.004 50 70 DDIAMN Cc1nnnn1CCC(=O)N(C)Cc1cc(C(C)(C)C)[nH]n1 ZINC000218171673 407511997 /nfs/dbraw/zinc/51/19/97/407511997.db2.gz PCIGAEVBPKVEDN-UHFFFAOYSA-N 0 1 305.386 1.051 50 70 DDIAMN CCOCCN1CCN(Cc2ccccc2F)[C@@H](CCO)C1 ZINC000216643525 354312981 /nfs/dbraw/zinc/31/29/81/354312981.db2.gz KRSMHEJNKKJNEM-INIZCTEOSA-N 0 1 310.413 1.731 50 70 DDIAMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1[nH]nc(N)c1Cl ZINC000217956868 484146700 /nfs/dbraw/zinc/14/67/00/484146700.db2.gz BOUATYJRIVNXIR-UHFFFAOYSA-N 0 1 322.731 1.933 50 70 DDIAMN O=C(N[C@H]1COC[C@@H]1N1CCCC1)c1ccc2ccccc2n1 ZINC000218632920 284246225 /nfs/dbraw/zinc/24/62/25/284246225.db2.gz GUJBYGNHOGETCM-IRXDYDNUSA-N 0 1 311.385 1.828 50 70 DDIAMN Cc1ccccc1SCC(=O)NC[C@H]1COCC[N@H+](C)C1 ZINC000218649869 407523195 /nfs/dbraw/zinc/52/31/95/407523195.db2.gz IBRNWXAXJCGGLP-CQSZACIVSA-N 0 1 308.447 1.782 50 70 DDIAMN Cc1nc([C@@H]2CCCN2C(=O)c2scc3c2OCCO3)n[nH]1 ZINC000216910212 484142683 /nfs/dbraw/zinc/14/26/83/484142683.db2.gz QWJUGZDPOIBQOP-VIFPVBQESA-N 0 1 320.374 1.923 50 70 DDIAMN CCn1ncnc1[C@@H](NC(=O)c1ccc2[nH]nnc2c1)C1CC1 ZINC000218187844 407513044 /nfs/dbraw/zinc/51/30/44/407513044.db2.gz LFCVNGAWXZEGFC-ZDUSSCGKSA-N 0 1 311.349 1.450 50 70 DDIAMN CC(C)n1cc(CNC(=O)CC[C@@H](C)N2CCOCC2)cn1 ZINC000218768261 407524800 /nfs/dbraw/zinc/52/48/00/407524800.db2.gz INGKBLDTJGWAHN-CQSZACIVSA-N 0 1 308.426 1.581 50 70 DDIAMN CN(Cc1cc(C2CC2)[nH]n1)C(=O)COC[C@@H]1CCCCO1 ZINC000218611759 257274184 /nfs/dbraw/zinc/27/41/84/257274184.db2.gz QXUCWRBGGJBIAE-AWEZNQCLSA-N 0 1 307.394 1.831 50 70 DDIAMN CC(=O)c1cc(CN2CCC[C@@]3(CNC(=O)O3)CC2)n(C)c1 ZINC000217518791 407505531 /nfs/dbraw/zinc/50/55/31/407505531.db2.gz OXAZDENLMFTMCL-INIZCTEOSA-N 0 1 305.378 1.692 50 70 DDIAMN CCOC[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)C1 ZINC000160065712 197383606 /nfs/dbraw/zinc/38/36/06/197383606.db2.gz VKABRXOBNFDQBJ-RHSMWYFYSA-N 0 1 302.418 1.976 50 70 DDIAMN Cc1[nH+]ccn1CCN(C)C(=O)c1[n-]c(=O)nc2ccccc21 ZINC000217190806 484144782 /nfs/dbraw/zinc/14/47/82/484144782.db2.gz HKJZMAOXSHUWJF-UHFFFAOYSA-N 0 1 311.345 1.200 50 70 DDIAMN CCOC[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3CN2)C1 ZINC000160065603 197383495 /nfs/dbraw/zinc/38/34/95/197383495.db2.gz VKABRXOBNFDQBJ-YOEHRIQHSA-N 0 1 302.418 1.976 50 70 DDIAMN Cc1cc(C[C@@H](C)NC(=O)Nc2cnn(CC(F)F)c2)n[nH]1 ZINC000160901473 408536268 /nfs/dbraw/zinc/53/62/68/408536268.db2.gz MGDFTMBEFFYWQI-MRVPVSSYSA-N 0 1 312.324 1.932 50 70 DDIAMN CN(Cc1ccon1)C(=O)COCc1nc2ccc(F)cc2[nH]1 ZINC000217184218 484144360 /nfs/dbraw/zinc/14/43/60/484144360.db2.gz SCXIPZXQRQUQQW-UHFFFAOYSA-N 0 1 318.308 1.865 50 70 DDIAMN CCCc1cc(C(=O)N2CCCn3nc(CO)cc3C2)n[nH]1 ZINC000217195256 484145510 /nfs/dbraw/zinc/14/55/10/484145510.db2.gz SCZOLHHJFXEDEF-UHFFFAOYSA-N 0 1 303.366 1.097 50 70 DDIAMN O=C(NCCc1cnc[nH]1)c1cnc2c(F)cccc2c1O ZINC000218161055 407511972 /nfs/dbraw/zinc/51/19/72/407511972.db2.gz REOZKWCCVIXQQB-UHFFFAOYSA-N 0 1 300.293 1.775 50 70 DDIAMN CN(CC(=O)N(C)Cc1cc(C2CC2)[nH]n1)Cc1cccnc1 ZINC000218406393 407519205 /nfs/dbraw/zinc/51/92/05/407519205.db2.gz SJZCCCIFJRFJCQ-UHFFFAOYSA-N 0 1 313.405 1.773 50 70 DDIAMN Nc1nc(NCc2ccc3c(c2)OCO3)cc(C2CC(O)C2)n1 ZINC000218781639 407524065 /nfs/dbraw/zinc/52/40/65/407524065.db2.gz PEOGAJKPSVPRKF-UHFFFAOYSA-N 0 1 314.345 1.638 50 70 DDIAMN O=C(COC[C@H]1CCCO1)NCc1n[nH]c(-c2ccccc2)n1 ZINC000217609536 407505021 /nfs/dbraw/zinc/50/50/21/407505021.db2.gz JIYULNVKWCCXJM-CYBMUJFWSA-N 0 1 316.361 1.284 50 70 DDIAMN O=C(COC[C@H]1CCCO1)NCc1nc(-c2ccccc2)n[nH]1 ZINC000217609536 407505027 /nfs/dbraw/zinc/50/50/27/407505027.db2.gz JIYULNVKWCCXJM-CYBMUJFWSA-N 0 1 316.361 1.284 50 70 DDIAMN Cc1cc(C)nc(NCC(=O)Nc2n[nH]c(CC(C)C)n2)n1 ZINC000218598200 337383633 /nfs/dbraw/zinc/38/36/33/337383633.db2.gz FNAFHXCNZCBQKM-UHFFFAOYSA-N 0 1 303.370 1.461 50 70 DDIAMN Cc1cc(C)nc(NCC(=O)Nc2nc(CC(C)C)n[nH]2)n1 ZINC000218598200 337383634 /nfs/dbraw/zinc/38/36/34/337383634.db2.gz FNAFHXCNZCBQKM-UHFFFAOYSA-N 0 1 303.370 1.461 50 70 DDIAMN COc1ccc(-c2nc3c([nH]2)CN(C[C@H]2CCOC2)CC3)cn1 ZINC000218508799 407518881 /nfs/dbraw/zinc/51/88/81/407518881.db2.gz VTCBIHIBQYZEOQ-GFCCVEGCSA-N 0 1 314.389 1.875 50 70 DDIAMN CN(Cc1nccn1Cc1ccccc1)C(=O)CN1CCCC1 ZINC000218587851 257274205 /nfs/dbraw/zinc/27/42/05/257274205.db2.gz VGCMJGMIYFLSIV-UHFFFAOYSA-N 0 1 312.417 1.986 50 70 DDIAMN Cc1ccccc1SCC(=O)NC[C@@H]1COCC[N@H+](C)C1 ZINC000218649804 407520908 /nfs/dbraw/zinc/52/09/08/407520908.db2.gz IBRNWXAXJCGGLP-AWEZNQCLSA-N 0 1 308.447 1.782 50 70 DDIAMN CC[C@](C)(O)C[N@@H+](C)CCNS(=O)(=O)c1ccc(C)cc1 ZINC000161321532 408585942 /nfs/dbraw/zinc/58/59/42/408585942.db2.gz LGGWZSOMTMXTFD-HNNXBMFYSA-N 0 1 314.451 1.366 50 70 DDIAMN CC[C@](C)(O)CN(C)CCNS(=O)(=O)c1ccc(C)cc1 ZINC000161321532 408585943 /nfs/dbraw/zinc/58/59/43/408585943.db2.gz LGGWZSOMTMXTFD-HNNXBMFYSA-N 0 1 314.451 1.366 50 70 DDIAMN CCc1nc(NC(=O)c2cc(-c3ccc4c(c3)CCO4)[nH]n2)n[nH]1 ZINC000218311913 407515656 /nfs/dbraw/zinc/51/56/56/407515656.db2.gz NYWZWLMFJUTPOO-UHFFFAOYSA-N 0 1 324.344 1.944 50 70 DDIAMN CCc1n[nH]c(NC(=O)c2cc(-c3ccc4c(c3)CCO4)[nH]n2)n1 ZINC000218311913 407515661 /nfs/dbraw/zinc/51/56/61/407515661.db2.gz NYWZWLMFJUTPOO-UHFFFAOYSA-N 0 1 324.344 1.944 50 70 DDIAMN CC(C)c1n[nH]c(NC(=O)Cn2cnc3ccsc3c2=O)n1 ZINC000218292713 407515593 /nfs/dbraw/zinc/51/55/93/407515593.db2.gz AGEGLKIDEDOIPV-UHFFFAOYSA-N 0 1 318.362 1.338 50 70 DDIAMN CC(C)c1nc(NC(=O)Cn2cnc3ccsc3c2=O)n[nH]1 ZINC000218292713 407515598 /nfs/dbraw/zinc/51/55/98/407515598.db2.gz AGEGLKIDEDOIPV-UHFFFAOYSA-N 0 1 318.362 1.338 50 70 DDIAMN Cc1nc(N2CCCn3nc(CO)cc3C2)c(Cl)c(=O)[nH]1 ZINC000216975876 418560438 /nfs/dbraw/zinc/56/04/38/418560438.db2.gz YDYCUHZLGWXRHW-UHFFFAOYSA-N 0 1 309.757 1.243 50 70 DDIAMN O=C(c1cccc(-n2nccc2C(F)(F)F)c1)N1CCNCC1 ZINC000159451014 408408183 /nfs/dbraw/zinc/40/81/83/408408183.db2.gz WRYHRFUAYBZXSD-UHFFFAOYSA-N 0 1 324.306 1.937 50 70 DDIAMN CCc1nccn1CCC(=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000216999388 418560305 /nfs/dbraw/zinc/56/03/05/418560305.db2.gz BGVFLJKUZGIHHP-GFCCVEGCSA-N 0 1 302.382 1.360 50 70 DDIAMN O=C(c1cnc2ccccc2c1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000216916080 484141751 /nfs/dbraw/zinc/14/17/51/484141751.db2.gz FLQIVTFGUOYZIY-UHFFFAOYSA-N 0 1 322.372 1.311 50 70 DDIAMN O=C(NC[C@@]1(O)CCC[NH2+]C1)c1ccc2ccccc2c1[O-] ZINC000216936940 484142872 /nfs/dbraw/zinc/14/28/72/484142872.db2.gz VWRWJCYTOPSDBJ-QGZVFWFLSA-N 0 1 300.358 1.390 50 70 DDIAMN COCCc1noc([C@@H]2CCCCN2C(=O)c2cnc[nH]2)n1 ZINC000218167652 407511210 /nfs/dbraw/zinc/51/12/10/407511210.db2.gz FXKRHSVZBXNRDJ-NSHDSACASA-N 0 1 305.338 1.349 50 70 DDIAMN Cc1cccc2c(=O)c(C(=O)NCC[C@@H]3CCOC3)c[nH]c12 ZINC000218494663 407518474 /nfs/dbraw/zinc/51/84/74/407518474.db2.gz ZCCOUUAUSZYSIE-GFCCVEGCSA-N 0 1 300.358 1.993 50 70 DDIAMN O=C(NCCSc1cn[nH]n1)c1scc2c1OCCO2 ZINC000218642953 407523145 /nfs/dbraw/zinc/52/31/45/407523145.db2.gz IFRKLFSPUOADBS-UHFFFAOYSA-N 0 1 312.376 1.160 50 70 DDIAMN Cc1nc([C@H](C)NC(=O)CCC(=O)N2CCCCCC2)n[nH]1 ZINC000217178966 484144801 /nfs/dbraw/zinc/14/48/01/484144801.db2.gz OZFZFBIGZPDFGW-NSHDSACASA-N 0 1 307.398 1.473 50 70 DDIAMN O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1)c1ccncc1Cl ZINC000217997807 484146213 /nfs/dbraw/zinc/14/62/13/484146213.db2.gz NPEMXTHHRLTWAW-FAAHXZRKSA-N 0 1 321.808 1.717 50 70 DDIAMN CCCn1cc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)c(C)n1 ZINC000218479306 407519108 /nfs/dbraw/zinc/51/91/08/407519108.db2.gz HPOZJCROCXBBKH-FAAHXZRKSA-N 0 1 306.410 1.049 50 70 DDIAMN Cc1nc([C@@H](C)NC(=O)c2cc(=O)[nH]c3ccc(F)cc32)n[nH]1 ZINC000217480234 407503600 /nfs/dbraw/zinc/50/36/00/407503600.db2.gz VFFJHPLMYRWBBS-SSDOTTSWSA-N 0 1 315.308 1.585 50 70 DDIAMN COCCc1noc([C@H]2CCCCN2C(=O)c2cnc[nH]2)n1 ZINC000218167724 407512664 /nfs/dbraw/zinc/51/26/64/407512664.db2.gz FXKRHSVZBXNRDJ-LLVKDONJSA-N 0 1 305.338 1.349 50 70 DDIAMN CN1CCN(c2ccc(C(=O)NC[C@@H]3CCOC3)cc2)CC1 ZINC000218072037 407513579 /nfs/dbraw/zinc/51/35/79/407513579.db2.gz RDBOGHLPVUTOKX-AWEZNQCLSA-N 0 1 303.406 1.205 50 70 DDIAMN COC(C[N@H+]1CCCN(C(=O)Cc2cccc(F)c2)CC1)OC ZINC000161413516 408600636 /nfs/dbraw/zinc/60/06/36/408600636.db2.gz PXHAOZORNCCXAI-UHFFFAOYSA-N 0 1 324.396 1.521 50 70 DDIAMN COC(CN1CCCN(C(=O)Cc2cccc(F)c2)CC1)OC ZINC000161413516 408600644 /nfs/dbraw/zinc/60/06/44/408600644.db2.gz PXHAOZORNCCXAI-UHFFFAOYSA-N 0 1 324.396 1.521 50 70 DDIAMN CSc1ccc(CC(=O)NC[C@@H]2CN(C)CCN2C)cc1 ZINC000217109013 484144052 /nfs/dbraw/zinc/14/40/52/484144052.db2.gz KEJYTXFKNODXFJ-CQSZACIVSA-N 0 1 307.463 1.313 50 70 DDIAMN CC(=O)c1cc(CN2CCC[C@]3(CNC(=O)O3)CC2)n(C)c1 ZINC000217518874 407503200 /nfs/dbraw/zinc/50/32/00/407503200.db2.gz OXAZDENLMFTMCL-MRXNPFEDSA-N 0 1 305.378 1.692 50 70 DDIAMN Cc1cc(=O)cc(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)o1 ZINC000217712670 407507553 /nfs/dbraw/zinc/50/75/53/407507553.db2.gz IFFROFLKXRILGA-HNNXBMFYSA-N 0 1 320.389 1.275 50 70 DDIAMN CCOC[C@@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3CN2)C1 ZINC000160065464 197383771 /nfs/dbraw/zinc/38/37/71/197383771.db2.gz VKABRXOBNFDQBJ-PBHICJAKSA-N 0 1 302.418 1.976 50 70 DDIAMN CC(C)n1cc(CNC(=O)CC[C@H](C)N2CCOCC2)cn1 ZINC000218768337 407524414 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