smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C[C@H]1Cc2ccccc2CN1C)C(=O)c1c[nH]c2ncnn2c1=O ZINC000217575258 206364875 /nfs/dbraw/zinc/36/48/75/206364875.db2.gz OTXZPRPCPCNVEJ-CQSZACIVSA-N 0 1 352.398 0.546 50 70 FCIAMN CC(=O)N[C@H]1C[C@H](c2cc(N3CCN(Cc4nnc[nH]4)CC3)ncn2)C1 ZINC000218058749 534672744 /nfs/dbraw/zinc/67/27/44/534672744.db2.gz YEDDLLGPAAROLI-OKILXGFUSA-N 0 1 356.434 0.299 50 70 FCIAMN CN(Cc1n[nH]c2c1CCCCC2)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1 ZINC000218274416 523544194 /nfs/dbraw/zinc/54/41/94/523544194.db2.gz IULBORXQBSYNNK-ZDUSSCGKSA-N 0 1 368.503 0.756 50 70 FCIAMN Cc1cc(=O)[nH]c(CCNC(=O)c2ccc(N3CCN(C)CC3)cc2)n1 ZINC000218359150 526120833 /nfs/dbraw/zinc/12/08/33/526120833.db2.gz OTKUPAPIKJECPM-UHFFFAOYSA-N 0 1 355.442 0.803 50 70 FCIAMN Cc1nnc(SCC(=O)NCCn2[nH]c(=O)c3ccccc3c2=O)[nH]1 ZINC000218370782 526529468 /nfs/dbraw/zinc/52/94/68/526529468.db2.gz IPVJXHMXUPWAMZ-UHFFFAOYSA-N 0 1 360.399 0.025 50 70 FCIAMN Cc1n[nH]c(SCC(=O)NCCn2[nH]c(=O)c3ccccc3c2=O)n1 ZINC000218370782 526529470 /nfs/dbraw/zinc/52/94/70/526529470.db2.gz IPVJXHMXUPWAMZ-UHFFFAOYSA-N 0 1 360.399 0.025 50 70 FCIAMN O=C(CCS(=O)(=O)c1ccccc1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000218406816 526538781 /nfs/dbraw/zinc/53/87/81/526538781.db2.gz IWHHYAGCFMVDID-UHFFFAOYSA-N 0 1 363.443 0.313 50 70 FCIAMN CN(C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1cnc(C3CC3)nc1)C2 ZINC000218242372 521830361 /nfs/dbraw/zinc/83/03/61/521830361.db2.gz KVAGTCDLHXVRRD-MRXNPFEDSA-N 0 1 356.430 0.802 50 70 FCIAMN O=C(CCc1n[nH]c2c1CCCC2)N1CCn2nc([C@H](O)CO)cc2C1 ZINC000217049269 488441545 /nfs/dbraw/zinc/44/15/45/488441545.db2.gz BFJUBWSUKGXVGD-QGZVFWFLSA-N 0 1 359.430 0.486 50 70 FCIAMN COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCc3cnc[nH]3)C2=O)cc1 ZINC000218019594 524394578 /nfs/dbraw/zinc/39/45/78/524394578.db2.gz WSBUCMMFLXMVTE-HNNXBMFYSA-N 0 1 371.397 0.982 50 70 biogenic FCIAMN CN(CC(=O)NCc1n[nH]c(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000217545380 522491808 /nfs/dbraw/zinc/49/18/08/522491808.db2.gz QHUGLJYHNSFGMN-CYBMUJFWSA-N 0 1 363.443 0.207 50 70 FCIAMN CN(CC(=O)NCc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000217545380 522491816 /nfs/dbraw/zinc/49/18/16/522491816.db2.gz QHUGLJYHNSFGMN-CYBMUJFWSA-N 0 1 363.443 0.207 50 70 FCIAMN O=C(c1cnccn1)N1CCC(N2CCCn3nc(CO)cc3C2)CC1 ZINC000217039064 206363366 /nfs/dbraw/zinc/36/33/66/206363366.db2.gz AHJFOVUTFZAHDG-UHFFFAOYSA-N 0 1 356.430 0.676 50 70 FCIAMN Cc1nnc(SCCNC(=O)Cc2ccc(S(C)(=O)=O)cc2)[nH]1 ZINC000218644326 206371419 /nfs/dbraw/zinc/37/14/19/206371419.db2.gz HMOWBTCBLJCTHX-UHFFFAOYSA-N 0 1 354.457 0.968 50 70 FCIAMN CN(CC(=O)N1CCC2(CC1)C(=O)NCCCN2C)Cc1cccnc1 ZINC000217180679 522429822 /nfs/dbraw/zinc/42/98/22/522429822.db2.gz KEOAZJRBSSXPHP-UHFFFAOYSA-N 0 1 359.474 0.326 50 70 FCIAMN O=C(c1c[nH]nc1-n1cnnn1)N1CCN(C2Cc3ccccc3C2)CC1 ZINC000218703654 206372982 /nfs/dbraw/zinc/37/29/82/206372982.db2.gz FWJXYIOGJKESRH-UHFFFAOYSA-N 0 1 364.413 0.311 50 70 FCIAMN Cc1cccc2nc(COCC(=O)NCCSc3nnnn3C)[nH]c21 ZINC000218463211 524914231 /nfs/dbraw/zinc/91/42/31/524914231.db2.gz BKAZVPPEXNPUAD-UHFFFAOYSA-N 0 1 361.431 0.820 50 70 FCIAMN O=C(CCn1cnc2ccccc2c1=O)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217107826 488441743 /nfs/dbraw/zinc/44/17/43/488441743.db2.gz QBSOBQVPGLUNIR-UHFFFAOYSA-N 0 1 367.413 0.249 50 70 FCIAMN COCC[N@H+]1CC[C@@H](CN(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1 ZINC000217086112 488441845 /nfs/dbraw/zinc/44/18/45/488441845.db2.gz CQSUPDOIQKVNIG-LBPRGKRZSA-N 0 1 360.414 0.257 50 70 FCIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1 ZINC000218151505 519687567 /nfs/dbraw/zinc/68/75/67/519687567.db2.gz KQHYBDOYVWJVHR-HNNXBMFYSA-N 0 1 368.397 0.052 50 70 FCIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)C1CCN(C(=O)c2ccncc2)CC1 ZINC000218473508 488442808 /nfs/dbraw/zinc/44/28/08/488442808.db2.gz HVYYPDWYYIYXSA-XMTFNYHQSA-N 0 1 372.469 0.768 50 70 FCIAMN CN(C[C@@H]1Cc2ccccc2CN1C)C(=O)c1c[nH]c2ncnn2c1=O ZINC000217575161 488442278 /nfs/dbraw/zinc/44/22/78/488442278.db2.gz OTXZPRPCPCNVEJ-AWEZNQCLSA-N 0 1 352.398 0.546 50 70 FCIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCOc2ccc(CO)cc2C1 ZINC000218668521 488443340 /nfs/dbraw/zinc/44/33/40/488443340.db2.gz KYMJXCSYBZHLJG-INIZCTEOSA-N 0 1 358.398 0.370 50 70 FCIAMN CN(CC(=O)NCc1n[nH]c(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 ZINC000217545468 522491844 /nfs/dbraw/zinc/49/18/44/522491844.db2.gz QHUGLJYHNSFGMN-ZDUSSCGKSA-N 0 1 363.443 0.207 50 70 FCIAMN CN(CC(=O)NCc1nc(-c2ccccc2)n[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000217545468 522491852 /nfs/dbraw/zinc/49/18/52/522491852.db2.gz QHUGLJYHNSFGMN-ZDUSSCGKSA-N 0 1 363.443 0.207 50 70 FCIAMN O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CCC([N@H+]2CCc3ccccc3C2)CC1 ZINC000217519678 488442169 /nfs/dbraw/zinc/44/21/69/488442169.db2.gz KCVYNPUDPZIMKX-UHFFFAOYSA-N 0 1 368.437 0.655 50 70 FCIAMN CN(C)C[C@H](O)c1cc2n(n1)CCCN(C(=O)Cn1ccc(=O)cc1)C2 ZINC000218273794 488442673 /nfs/dbraw/zinc/44/26/73/488442673.db2.gz AWURUCDVLJJDAQ-KRWDZBQOSA-N 0 1 359.430 0.072 50 70 FCIAMN COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3cnc[nH]3)C2=O)cc1 ZINC000218011877 524394766 /nfs/dbraw/zinc/39/47/66/524394766.db2.gz LQWSFAQIBACHAJ-AWEZNQCLSA-N 0 1 357.370 0.592 50 70 biogenic FCIAMN O=C(c1ccccc1N1CCOCC1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217965749 526806898 /nfs/dbraw/zinc/80/68/98/526806898.db2.gz DYKVCBVXHXJUJK-UHFFFAOYSA-N 0 1 356.430 0.599 50 70 FCIAMN CN(Cc1n[nH]c2c1CCCCC2)C(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 ZINC000218274373 523542584 /nfs/dbraw/zinc/54/25/84/523542584.db2.gz IULBORXQBSYNNK-CYBMUJFWSA-N 0 1 368.503 0.756 50 70 FCIAMN CCN1CCN(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)CC1 ZINC000218647471 488443157 /nfs/dbraw/zinc/44/31/57/488443157.db2.gz VHIYGNJRLGNYTO-HZPDHXFCSA-N 0 1 368.503 0.571 50 70 FCIAMN CN1CCN(c2ccc(C(=O)NCCc3nc(N)cc(=O)[nH]3)cc2)CC1 ZINC000218235084 523923612 /nfs/dbraw/zinc/92/36/12/523923612.db2.gz KHXJRNWAZDCQEU-UHFFFAOYSA-N 0 1 356.430 0.489 50 70 FCIAMN CN(C)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1cnc(C3CC3)nc1)C2 ZINC000218242437 521861904 /nfs/dbraw/zinc/86/19/04/521861904.db2.gz KVAGTCDLHXVRRD-INIZCTEOSA-N 0 1 356.430 0.802 50 70 FCIAMN O=C(COc1ccc2nncn2n1)NC1CCN(Cc2ccncc2)CC1 ZINC000218337080 526973791 /nfs/dbraw/zinc/97/37/91/526973791.db2.gz FIVUGTWYJFOMKG-UHFFFAOYSA-N 0 1 367.413 0.679 50 70 FCIAMN CN(C)C[C@H](O)c1cc2n(n1)CCN(C(=O)CN1CCCCCC1=O)C2 ZINC000218445018 521862410 /nfs/dbraw/zinc/86/24/10/521862410.db2.gz DNDTZJLBZOMJGU-INIZCTEOSA-N 0 1 363.462 0.223 50 70 FCIAMN COCC[N@H+]1CC[C@H](CN(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1 ZINC000217086140 488441818 /nfs/dbraw/zinc/44/18/18/488441818.db2.gz CQSUPDOIQKVNIG-GFCCVEGCSA-N 0 1 360.414 0.257 50 70 FCIAMN COCCc1noc(CN2CCCn3nc([C@@H](O)CN(C)C)cc3C2)n1 ZINC000218666206 488443415 /nfs/dbraw/zinc/44/34/15/488443415.db2.gz BPZYVOSVXXFGID-HNNXBMFYSA-N 0 1 364.450 0.456 50 70 FCIAMN Cn1ccnc1[C@@H](O)c1cc2n(n1)CCN(c1ncnc3[nH]cnc31)C2 ZINC000218680628 132273181 /nfs/dbraw/zinc/27/31/81/132273181.db2.gz YYZODFCCHAFLCX-ZDUSSCGKSA-N 0 1 351.374 0.385 50 70 FCIAMN CC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)Cc1nc2ccc(Cl)cc2[nH]1 ZINC000218082608 488442711 /nfs/dbraw/zinc/44/27/11/488442711.db2.gz VIIKCNMNQFWRBH-LBPRGKRZSA-N 0 1 365.821 0.945 50 70 FCIAMN O=C(Cc1cc(=O)[n-][nH]c1=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000217445794 488442318 /nfs/dbraw/zinc/44/23/18/488442318.db2.gz IANKEJSCOVGDIN-UHFFFAOYSA-N 0 1 372.469 0.719 50 70 FCIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1nc2ccccc2c(=O)[nH]1 ZINC000218125003 519687754 /nfs/dbraw/zinc/68/77/54/519687754.db2.gz UWZDLJKKWKOCRS-AWEZNQCLSA-N 0 1 354.370 0.010 50 70 FCIAMN NC(=O)c1ccc(-c2nc3c([nH]2)CN(C(=O)CN2CCOCC2)CC3)cc1 ZINC000218456887 488442714 /nfs/dbraw/zinc/44/27/14/488442714.db2.gz RDVFUEWWYLGODZ-UHFFFAOYSA-N 0 1 369.425 0.393 50 70 FCIAMN O=C(c1cc(-n2cnnn2)ccc1O)N1CCN(C2CCOCC2)CC1 ZINC000218240728 488442812 /nfs/dbraw/zinc/44/28/12/488442812.db2.gz QZGSLAGHNXBZKV-UHFFFAOYSA-N 0 1 358.402 0.305 50 70 FCIAMN Cc1nc2ccc(CC(=O)N3CCn4nc([C@H](O)CO)cc4C3)cc2[nH]1 ZINC000216982830 527118550 /nfs/dbraw/zinc/11/85/50/527118550.db2.gz GJUZYPLGUYWVCJ-QGZVFWFLSA-N 0 1 355.398 0.678 50 70 FCIAMN CN(C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)CN1CCCCCC1=O)C2 ZINC000218444939 521828006 /nfs/dbraw/zinc/82/80/06/521828006.db2.gz DNDTZJLBZOMJGU-MRXNPFEDSA-N 0 1 363.462 0.223 50 70 FCIAMN Cn1ccnc1[C@H](O)c1cc2n(n1)CCN(c1ncnc3[nH]cnc31)C2 ZINC000218680721 132273064 /nfs/dbraw/zinc/27/30/64/132273064.db2.gz YYZODFCCHAFLCX-CYBMUJFWSA-N 0 1 351.374 0.385 50 70 FCIAMN COCCc1noc(CN2CCCn3nc([C@H](O)CN(C)C)cc3C2)n1 ZINC000218666307 488443406 /nfs/dbraw/zinc/44/34/06/488443406.db2.gz BPZYVOSVXXFGID-OAHLLOKOSA-N 0 1 364.450 0.456 50 70 FCIAMN Cc1cc(C)n2nc(C(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3N3CCCC3)nc2n1 ZINC000218211595 488442583 /nfs/dbraw/zinc/44/25/83/488442583.db2.gz FMQGKKOEHBRCFP-LXTVHRRPSA-N 0 1 356.430 0.723 50 70 FCIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)Cc1nc(-c2ccccn2)no1 ZINC000218013639 488442931 /nfs/dbraw/zinc/44/29/31/488442931.db2.gz BLMWJWSOWDTWNW-AWEZNQCLSA-N 0 1 369.385 0.561 50 70 FCIAMN Cc1nc2ccc(CC(=O)N3CCn4nc([C@@H](O)CO)cc4C3)cc2[nH]1 ZINC000216982813 527118750 /nfs/dbraw/zinc/11/87/50/527118750.db2.gz GJUZYPLGUYWVCJ-KRWDZBQOSA-N 0 1 355.398 0.678 50 70 FCIAMN O=C(CCc1n[nH]c2c1CCCC2)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217049233 488441601 /nfs/dbraw/zinc/44/16/01/488441601.db2.gz BFJUBWSUKGXVGD-KRWDZBQOSA-N 0 1 359.430 0.486 50 70 FCIAMN Cc1ccc2nc(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)[nH]c2c1C ZINC000217352728 488442255 /nfs/dbraw/zinc/44/22/55/488442255.db2.gz BQLUHHFQGGKXNO-CHWSQXEVSA-N 0 1 351.428 0.386 50 70 FCIAMN CN(C)C[C@@H](O)c1cc2n(n1)CCCN(C(=O)Cn1ccc(=O)cc1)C2 ZINC000218273727 488442802 /nfs/dbraw/zinc/44/28/02/488442802.db2.gz AWURUCDVLJJDAQ-QGZVFWFLSA-N 0 1 359.430 0.072 50 70 FCIAMN