smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@H]2O1 ZINC000225512893 291321016 /nfs/dbraw/zinc/32/10/16/291321016.db2.gz UMCAVCFWUUSMSA-ZLJHSHKTSA-N 0 1 432.439 1.875 40 0 biogenic,in-vitro IDABMN CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 ZINC000008299033 291319705 /nfs/dbraw/zinc/31/97/05/291319705.db2.gz GGVUMNRVZYUWIY-QFUCXCTJSA-N 0 1 442.589 1.533 40 0 biogenic,in-vitro IDABMN Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4ccccc4Cl)[C@@H](O)[C@H]3O2)cn1 ZINC000225517065 291326689 /nfs/dbraw/zinc/32/66/89/291326689.db2.gz JXYTVZVACUGEOD-MAWREPJSSA-N 0 1 434.924 1.155 40 0 biogenic,in-vitro IDABMN O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3Cl)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1 ZINC000225518200 291327205 /nfs/dbraw/zinc/32/72/05/291327205.db2.gz JESNYIJHIQEEIA-UUWMRLDISA-N 0 1 431.867 1.368 40 0 biogenic,in-vitro IDABMN CC(C)OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000022466055 519772130 /nfs/dbraw/zinc/77/21/30/519772130.db2.gz URFGECLXXFTFAZ-IBGZPJMESA-N 0 1 425.529 1.839 40 0 IDABMN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674619 521093150 /nfs/dbraw/zinc/09/31/50/521093150.db2.gz VMVDVPLTEPOZJT-OALUTQOASA-N 0 1 438.484 1.752 40 0 IDABMN COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccc2)c1 ZINC000020465811 526192000 /nfs/dbraw/zinc/19/20/00/526192000.db2.gz LFVFFSBLTLMGLQ-CLAROIROSA-N 0 1 429.517 1.480 40 0 biogenic,in-vitro IDABMN CN1[C@@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccnc1 ZINC000022921049 556340630 /nfs/dbraw/zinc/34/06/30/556340630.db2.gz RKASRVSDWAKFRZ-XJUOHMSHSA-N 0 1 439.535 1.690 40 0 biogenic,in-vitro IDABMN CCN1CCN(CC(=O)N(C)[C@@H]2CC[C@@](CNC(C)=O)(c3ccccc3)CC[C@H]2O)CC1 ZINC000257205080 556701555 /nfs/dbraw/zinc/70/15/55/556701555.db2.gz AXODBUFSKOWCJW-VDKIKQQVSA-N 0 1 444.620 1.460 40 0 IDABMN O=C(CN1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000019292033 556731734 /nfs/dbraw/zinc/73/17/34/556731734.db2.gz BAFYVYMMJBKAMP-UXHICEINSA-N 0 1 443.592 1.082 40 0 IDABMN CC(C)OCCN1CCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1 ZINC000019450442 556761462 /nfs/dbraw/zinc/76/14/62/556761462.db2.gz CVWXBUVXQBKIRJ-FQEVSTJZSA-N 0 1 445.608 1.328 40 0 IDABMN CC(C)S(=O)(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)C[N@H+](C1CCOCC1)CC3 ZINC000019451044 556761846 /nfs/dbraw/zinc/76/18/46/556761846.db2.gz CQNIAVAOYLYOBG-LJQANCHMSA-N 0 1 449.577 1.847 40 0 IDABMN CCCN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)Nc2cc(C)ccc2C(=O)N3)CC1 ZINC000019503376 556774995 /nfs/dbraw/zinc/77/49/95/556774995.db2.gz RSBGXDFKNPTOBA-MHECFPHRSA-N 0 1 441.576 1.802 40 0 IDABMN Cc1c(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)C[N@H+](C(C)C)CC3)cnn1C ZINC000019553933 556797609 /nfs/dbraw/zinc/79/76/09/556797609.db2.gz YMEJVIXHIDRRHW-QGZVFWFLSA-N 0 1 434.566 1.907 40 0 IDABMN Cc1c(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)C[N@@H+](C(C)C)CC3)cnn1C ZINC000019553933 556797610 /nfs/dbraw/zinc/79/76/10/556797610.db2.gz YMEJVIXHIDRRHW-QGZVFWFLSA-N 0 1 434.566 1.907 40 0 IDABMN CNc1nc(C2CCN(C(=O)[C@H](C)CN3CCOCC3)CC2)nc2c1CCN(C(C)=O)C2 ZINC000019710843 556874639 /nfs/dbraw/zinc/87/46/39/556874639.db2.gz RKWVDUCHWFNLHM-MRXNPFEDSA-N 0 1 444.580 1.097 40 0 IDABMN CCOC(=O)[C@@H]1CCCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 ZINC000072373092 556945370 /nfs/dbraw/zinc/94/53/70/556945370.db2.gz FJTKEDWHROHOEC-ZWKOTPCHSA-N 0 1 430.549 1.561 40 0 IDABMN CCOC(=O)[C@H]1CCCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 ZINC000072373093 556945429 /nfs/dbraw/zinc/94/54/29/556945429.db2.gz FJTKEDWHROHOEC-ROUUACIJSA-N 0 1 430.549 1.561 40 0 IDABMN COc1ccc(S(=O)(=O)NCCN2CCN(C)CC2)cc1C(=O)N1CCC(C)CC1 ZINC000022935240 557052538 /nfs/dbraw/zinc/05/25/38/557052538.db2.gz VDBWHGZFEACESH-UHFFFAOYSA-N 0 1 438.594 1.093 40 0 IDABMN COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000102276551 557129312 /nfs/dbraw/zinc/12/93/12/557129312.db2.gz PQMKZDYILXCIJA-QDMVCWPOSA-N 0 1 447.491 1.589 40 0 IDABMN Cc1ccccc1OCCNC(=O)[C@H]1CN(C(=O)c2ccc(-c3nnc[nH]3)cc2)CCN1C ZINC000585168378 557132476 /nfs/dbraw/zinc/13/24/76/557132476.db2.gz HCNCIJDJSNDYAP-HXUWFJFHSA-N 0 1 448.527 1.732 40 0 IDABMN CNC(=O)CN1CC2(CCN(Cc3ccccn3)CC2)COc2ccccc2S1(=O)=O ZINC000096145242 557174357 /nfs/dbraw/zinc/17/43/57/557174357.db2.gz WKZZEPCVABCPKY-UHFFFAOYSA-N 0 1 444.557 1.493 40 0 IDABMN CCOC(=O)N1CCC(N2CCN(C(C)=O)C[C@](O)(COc3cccc(F)c3)C2)CC1 ZINC000585282070 557221336 /nfs/dbraw/zinc/22/13/36/557221336.db2.gz GTMSTSMXRMMKRB-JOCHJYFZSA-N 0 1 437.512 1.721 40 0 IDABMN O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cc1 ZINC000057611379 557255036 /nfs/dbraw/zinc/25/50/36/557255036.db2.gz LODRYEJATFVXFB-QGZVFWFLSA-N 0 1 427.592 1.766 40 0 IDABMN CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cc2)Oc2ccccc21 ZINC000113946539 557380798 /nfs/dbraw/zinc/38/07/98/557380798.db2.gz HOXZWXRNTZPYJQ-OAQYLSRUSA-N 0 1 444.557 1.994 40 0 IDABMN CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1cccc(Cl)c1 ZINC000013640134 557385180 /nfs/dbraw/zinc/38/51/80/557385180.db2.gz UZFVUFJOAJVKQP-SJORKVTESA-N 0 1 442.907 1.658 40 0 IDABMN Cc1nnc(SCCNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)[nH]1 ZINC000222845186 557393088 /nfs/dbraw/zinc/39/30/88/557393088.db2.gz ITIFBUJVMPSXFF-UHFFFAOYSA-N 0 1 425.580 1.889 40 0 IDABMN COc1ccc(C(=O)NCCSc2nnc(C)[nH]2)cc1S(=O)(=O)N1CCCC1 ZINC000222904669 557401172 /nfs/dbraw/zinc/40/11/72/557401172.db2.gz RMPCKSFCYDIWOV-UHFFFAOYSA-N 0 1 425.536 1.428 40 0 IDABMN COc1ccccc1N(C[C@H](O)CN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000019361185 557499131 /nfs/dbraw/zinc/49/91/31/557499131.db2.gz ASQQCDWLPORCLY-LJQANCHMSA-N 0 1 433.574 1.807 40 0 IDABMN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)cc1C ZINC000225596750 557749392 /nfs/dbraw/zinc/74/93/92/557749392.db2.gz AUKFARFTABACER-UHFFFAOYSA-N 0 1 444.506 1.964 40 0 IDABMN O=C(CN1CCOCC1)N1CCO[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1 ZINC000257242156 568684578 /nfs/dbraw/zinc/68/45/78/568684578.db2.gz IBIJFPWGNHPSBS-FQEVSTJZSA-N 0 1 434.924 1.917 40 0 IDABMN O=C(CN1CCOCC1)N1CCO[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1 ZINC000257242157 568684588 /nfs/dbraw/zinc/68/45/88/568684588.db2.gz IBIJFPWGNHPSBS-HXUWFJFHSA-N 0 1 434.924 1.917 40 0 IDABMN NC(=O)c1ccc(-c2ccc(C3CCN(CC(=O)N4CCC(C(N)=O)CC4)CC3)nc2)cc1 ZINC000257244815 568686157 /nfs/dbraw/zinc/68/61/57/568686157.db2.gz IMXYCSWAEIGJEL-UHFFFAOYSA-N 0 1 449.555 1.751 40 0 IDABMN CC(=O)N1CCN([C@H]2CCN(C(=O)CCc3ccc4nc(C)[nH]c4c3)CC[C@@H]2O)CC1 ZINC000257250954 568689058 /nfs/dbraw/zinc/68/90/58/568689058.db2.gz JOSWHBRMPDTMIS-VXKWHMMOSA-N 0 1 427.549 1.320 40 0 IDABMN CN1c2ccc(S(=O)(=O)N3CC[C@@H](c4[nH]ncc4-c4ccnc(N)c4)C3)cc2CC1=O ZINC000257269501 568697320 /nfs/dbraw/zinc/69/73/20/568697320.db2.gz MQGMCNJLFKJIDJ-CQSZACIVSA-N 0 1 438.513 1.751 40 0 IDABMN COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2[nH]ncc2C(=O)N2CCOCC2)cc1 ZINC000257286999 568705309 /nfs/dbraw/zinc/70/53/09/568705309.db2.gz PNZIDGHSSPANPN-SFHVURJKSA-N 0 1 434.518 1.807 40 0 IDABMN Cc1c2c(cc(=O)n1CCC[NH+]1CCOCC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000334157120 568762173 /nfs/dbraw/zinc/76/21/73/568762173.db2.gz OUZWAQAEFZDIIV-UHFFFAOYSA-O 0 1 426.522 1.375 40 0 IDABMN O=C1CCCN1C[C@@H]1CC[C@]2(COCCN(Cc3ccccc3N3CCOCC3)C2)O1 ZINC000306130924 568766393 /nfs/dbraw/zinc/76/63/93/568766393.db2.gz JSTFAAKNGCUWMG-URXFXBBRSA-N 0 1 429.561 1.896 40 0 IDABMN COc1ncccc1CN1CC[C@]2(CCn3c2nn(Cc2cccs2)c(=O)c3=O)C1 ZINC000306134700 568768750 /nfs/dbraw/zinc/76/87/50/568768750.db2.gz NVMOJHGWZYUXJS-NRFANRHFSA-N 0 1 425.514 1.466 40 0 IDABMN COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000575421992 568863608 /nfs/dbraw/zinc/86/36/08/568863608.db2.gz LKRHTUZIKHFRAJ-INIZCTEOSA-N 0 1 438.527 1.721 40 0 IDABMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)c1 ZINC000575423340 568864194 /nfs/dbraw/zinc/86/41/94/568864194.db2.gz PLJHBUIFHUJOMB-HZPDHXFCSA-N 0 1 442.515 1.074 40 0 IDABMN O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000575426255 568865255 /nfs/dbraw/zinc/86/52/55/568865255.db2.gz PQVCPVPCHKGTGW-QGZVFWFLSA-N 0 1 445.522 1.953 40 0 IDABMN COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)c(C)c1C ZINC000224326386 568918492 /nfs/dbraw/zinc/91/84/92/568918492.db2.gz ZDYGDOFQLPIKIY-UHFFFAOYSA-N 0 1 447.561 1.450 40 0 IDABMN COc1ccc(S(=O)(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)c(C)c1C ZINC000224334047 568921033 /nfs/dbraw/zinc/92/10/33/568921033.db2.gz RHTXJKYYQOHAHS-UHFFFAOYSA-N 0 1 447.561 1.450 40 0 IDABMN Cc1nn2c(nccc2[C@H]2CN(C(=O)c3cccnc3)CCO2)c1CN1CCC(O)CC1 ZINC000019707729 569234661 /nfs/dbraw/zinc/23/46/61/569234661.db2.gz XYTLMXXOZUEOLH-OAQYLSRUSA-N 0 1 436.516 1.603 40 0 IDABMN C[NH+](C)CCNc1nc(NNc2ccc(S(=O)(=O)[O-])cc2)cc(-c2cccnc2)n1 ZINC000329017948 569582885 /nfs/dbraw/zinc/58/28/85/569582885.db2.gz NOCGRLNQEFAWOD-UHFFFAOYSA-N 0 1 429.506 2.198 40 0 IDABMN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674616 521280901 /nfs/dbraw/zinc/28/09/01/521280901.db2.gz VMVDVPLTEPOZJT-MOPGFXCFSA-N 0 1 438.484 1.752 40 0 IDABMN COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1[O-] ZINC000022060611 523066500 /nfs/dbraw/zinc/06/65/00/523066500.db2.gz DSVHRYIETHRCFI-IBGZPJMESA-N 0 1 437.456 1.415 40 0 in-vitro IDABMN COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1 ZINC000012483897 524562208 /nfs/dbraw/zinc/56/22/08/524562208.db2.gz YUXYZBPSJZLZGT-ZSXJVMONSA-N 0 1 443.519 1.599 40 0 biogenic,in-vitro IDABMN C[C@@]([NH3+])(Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000035644108 525751949 /nfs/dbraw/zinc/75/19/49/525751949.db2.gz PXCMIGZYZKLYAA-SNVBAGLBSA-N 0 1 447.010 1.946 40 0 in-vitro IDABMN CN1[C@@H]2CCN(Cc3ccc(O)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccnc1 ZINC000022921059 556340701 /nfs/dbraw/zinc/34/07/01/556340701.db2.gz IUPRQOBQWGFVQV-WPYKKVEZSA-N 0 1 437.544 1.257 40 0 biogenic,in-vitro IDABMN O=C(CN1CC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000019292035 556731673 /nfs/dbraw/zinc/73/16/73/556731673.db2.gz BAFYVYMMJBKAMP-PMACEKPBSA-N 0 1 443.592 1.082 40 0 IDABMN CC(C)N1CCc2nc3cc(C(=O)N(C)[C@@]4(C)CCS(=O)(=O)C4)ccc3c(=O)n2CC1 ZINC000019448581 556757955 /nfs/dbraw/zinc/75/79/55/556757955.db2.gz KEWMSSZMEIRWCQ-QFIPXVFZSA-N 0 1 446.573 1.312 40 0 IDABMN CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN3CCC[C@@H](C)C3)[C@]12C ZINC000019496526 556769046 /nfs/dbraw/zinc/76/90/46/556769046.db2.gz METMTICIPCYKOR-CTHITKAISA-N 0 1 439.560 1.968 40 0 IDABMN CCOC(=O)N1CCN(C(=O)CN2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1 ZINC000019530596 556791276 /nfs/dbraw/zinc/79/12/76/556791276.db2.gz WFLFNNVOUSSOAL-QGZVFWFLSA-N 0 1 431.537 1.060 40 0 IDABMN COc1cccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c1OC(F)F ZINC000019567247 556807534 /nfs/dbraw/zinc/80/75/34/556807534.db2.gz ZUAULJHOBPBIRW-UHFFFAOYSA-N 0 1 436.459 1.817 40 0 IDABMN 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