smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000100798953 206225358 /nfs/dbraw/zinc/22/53/58/206225358.db2.gz KLZIDQSITBCXOB-DTQAZKPQSA-N 1 2 372.425 0.638 50 10 FCCALO COc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019997081 487607951 /nfs/dbraw/zinc/60/79/51/487607951.db2.gz WWWRCKXQWMDOBL-NTCAYCPXSA-N 1 2 374.397 0.084 50 10 FCCALO COc1ccc(N2CC[NH+](CCS(=O)(=O)CCC(N)=O)CC2)cc1 ZINC000032652335 487779720 /nfs/dbraw/zinc/77/97/20/487779720.db2.gz MKAMGRNMAIFXBB-UHFFFAOYSA-N 1 2 355.460 0.107 50 10 FCCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(N)=O)co3)CC2)cc1 ZINC000036358936 487801946 /nfs/dbraw/zinc/80/19/46/487801946.db2.gz VQVPUJNDNDFZEO-UHFFFAOYSA-N 1 2 373.409 0.835 50 10 FCCALO COc1cc(/C=C2/SC(N3CC[NH+](CCO)CC3)=NC2=O)ccc1O ZINC000013608800 206304150 /nfs/dbraw/zinc/30/41/50/206304150.db2.gz DZWOUCAOXZWQNA-RVDMUPIBSA-N 1 2 363.439 0.981 50 10 FCCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)CC1 ZINC000020325038 487609496 /nfs/dbraw/zinc/60/94/96/487609496.db2.gz VUYDUYXYBXOXPP-JLHYYAGUSA-N 1 2 363.805 0.763 50 10 FCCALO O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100761866 488494501 /nfs/dbraw/zinc/49/45/01/488494501.db2.gz ULSBSXZBQJAZEH-JQIJEIRASA-N 1 2 372.425 0.113 50 10 FCCALO COc1cccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)c1 ZINC000019997173 526140900 /nfs/dbraw/zinc/14/09/00/526140900.db2.gz XTQKYRDKBQEKBZ-QINSGFPZSA-N 1 2 374.397 0.084 50 10 FCCALO CN1C(=O)C(=CNCC[NH+]2CCOCC2)C(=O)N(c2ccccc2)C1=S ZINC000020025185 487608052 /nfs/dbraw/zinc/60/80/52/487608052.db2.gz DMXZKEGGOBKBJB-FYWRMAATSA-N 1 2 374.466 0.582 50 10 FCCALO O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019994893 487608086 /nfs/dbraw/zinc/60/80/86/487608086.db2.gz PLZKKYMZPVPGOK-WYMLVPIESA-N 1 2 366.487 0.368 50 10 FCCALO COc1ccc(N2C(=O)NC(=O)C(=CNN3CC[NH+](C)CC3)C2=O)cc1 ZINC000020291704 487609724 /nfs/dbraw/zinc/60/97/24/487609724.db2.gz PSOFVMWZZKJJDM-SDNWHVSQSA-N 1 2 359.386 0.118 50 10 FCCALO COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)c1 ZINC000002248729 132382923 /nfs/dbraw/zinc/38/29/23/132382923.db2.gz ONSNGYYZENWDQI-ZRDIBKRKSA-N 1 2 362.386 0.322 50 10 FCCALO Cc1ccccc1N1C(=O)C(=CNCC[NH+]2CCOCC2)C(=O)NC1=S ZINC000019997786 487607944 /nfs/dbraw/zinc/60/79/44/487607944.db2.gz SPILQTIEQOCKAG-WYMLVPIESA-N 1 2 374.466 0.548 50 10 FCCALO CCCCCCN1C(=O)NC(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000020025147 520077015 /nfs/dbraw/zinc/07/70/15/520077015.db2.gz DILHFVXQXRVIGZ-YPKPFQOOSA-N 1 2 352.435 0.451 50 10 FCCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)CC1 ZINC000018039603 487600554 /nfs/dbraw/zinc/60/05/54/487600554.db2.gz FBGWWXLQDDYFFA-ZHACJKMWSA-N 1 2 363.805 0.763 50 10 FCCALO Cc1ccccc1N1C(=O)NC(=O)C(=CNCCN2CC[NH2+]CC2)C1=O ZINC000019949087 487608097 /nfs/dbraw/zinc/60/80/97/487608097.db2.gz QBRSOLDMMBVYRT-OWBHPGMISA-N 1 2 357.414 0.797 50 10 FCCALO Cc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000019994943 487608135 /nfs/dbraw/zinc/60/81/35/487608135.db2.gz MNDHSHLBMIMXGH-OWBHPGMISA-N 1 2 358.398 0.384 50 10 FCCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000020439483 487611161 /nfs/dbraw/zinc/61/11/61/487611161.db2.gz BAVPSNHVLTVZKX-GXDHUFHOSA-N 1 2 361.377 0.244 50 10 FCCALO COc1ccc(N2C(=O)NC(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000019994573 524392467 /nfs/dbraw/zinc/39/24/67/524392467.db2.gz LUQFCCTZEFMOFB-QINSGFPZSA-N 1 2 373.413 0.497 50 10 FCCALO CCc1ccc(N2C(=O)NC(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000019371272 487603905 /nfs/dbraw/zinc/60/39/05/487603905.db2.gz PETAWWGQELKDHG-SSZFMOIBSA-N 1 2 371.441 0.211 50 10 FCCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000020267164 487609236 /nfs/dbraw/zinc/60/92/36/487609236.db2.gz GVDJHDFGUOFDGN-JLHYYAGUSA-N 1 2 363.805 0.763 50 10 FCCALO CCCCCCN1C(=O)NC(=O)C(=CNCCC[NH+]2CCOCC2)C1=O ZINC000020291698 520076285 /nfs/dbraw/zinc/07/62/85/520076285.db2.gz AUGWTLMQFPOXGE-PFONDFGASA-N 1 2 366.462 0.841 50 10 FCCALO CCc1ccc(N2C(=O)NC(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000100765674 536183881 /nfs/dbraw/zinc/18/38/81/536183881.db2.gz PETAWWGQELKDHG-DTQAZKPQSA-N 1 2 371.441 0.211 50 10 FCCALO O=C1NC(=O)N(C2CCCCC2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020023505 527048402 /nfs/dbraw/zinc/04/84/02/527048402.db2.gz JRKXAIMGVLOUHS-WYMLVPIESA-N 1 2 350.419 0.203 50 10 FCCALO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000100110409 209208784 /nfs/dbraw/zinc/20/87/84/209208784.db2.gz WKXIDLGUGVAHTO-UHFFFAOYSA-N 1 2 374.397 0.847 50 10 FCCALO Cc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019994468 487608109 /nfs/dbraw/zinc/60/81/09/487608109.db2.gz ANSJFHNKIGZIAD-QINSGFPZSA-N 1 2 358.398 0.384 50 10 FCCALO CCc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000020025750 487607914 /nfs/dbraw/zinc/60/79/14/487607914.db2.gz KLZIDQSITBCXOB-SSZFMOIBSA-N 1 2 372.425 0.638 50 10 FCCALO O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000019831070 527048389 /nfs/dbraw/zinc/04/83/89/527048389.db2.gz YBAJDEKMKDMERI-SDNWHVSQSA-N 1 2 362.386 0.054 50 10 FCCALO Cc1cccc(N2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=S)c1 ZINC000019998026 487607883 /nfs/dbraw/zinc/60/78/83/487607883.db2.gz DPPCRGMHYCWCMA-NTCAYCPXSA-N 1 2 374.466 0.548 50 10 FCCALO Cc1ccc(N2C(=O)NC(=O)C(=CNN3CC[NH+](C)CC3)C2=O)cc1C ZINC000020289231 487610081 /nfs/dbraw/zinc/61/00/81/487610081.db2.gz WSZMSYOIVSTOTE-PTNGSMBKSA-N 1 2 357.414 0.727 50 10 FCCALO O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019997599 487607902 /nfs/dbraw/zinc/60/79/02/487607902.db2.gz LUBHSASGXXGQIV-QXMHVHEDSA-N 1 2 362.361 0.214 50 10 FCCALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNN2CC[NH+](C)CC2)C1=O ZINC000020290938 487609682 /nfs/dbraw/zinc/60/96/82/487609682.db2.gz LVPJEWOPWUCQFW-OUKQBFOZSA-N 1 2 373.413 0.508 50 10 FCCALO O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019994654 527048944 /nfs/dbraw/zinc/04/89/44/527048944.db2.gz ULSBSXZBQJAZEH-PEZBUJJGSA-N 1 2 372.425 0.113 50 10 FCCALO COC(=O)c1c2c(sc1NC(=O)C[C@@H]1[NH2+]CCNC1=O)CCCC2 ZINC000054240844 211926147 /nfs/dbraw/zinc/92/61/47/211926147.db2.gz MITCBABBSMXUOC-JTQLQIEISA-N 1 2 351.428 0.830 50 10 FCCALO CCCCCCN1C(=O)NC(=O)C(=CNCCC[NH+]2CCOCC2)C1=O ZINC000101058448 222260993 /nfs/dbraw/zinc/26/09/93/222260993.db2.gz AUGWTLMQFPOXGE-CCEZHUSRSA-N 1 2 366.462 0.841 50 10 FCCALO Cc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000100459853 132232809 /nfs/dbraw/zinc/23/28/09/132232809.db2.gz ANSJFHNKIGZIAD-NTCAYCPXSA-N 1 2 358.398 0.384 50 10 FCCALO Cc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1C ZINC000019358816 487603866 /nfs/dbraw/zinc/60/38/66/487603866.db2.gz CWEDUVSMHUCWSW-VBKFSLOCSA-N 1 2 372.425 0.692 50 10 FCCALO O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019996003 527048641 /nfs/dbraw/zinc/04/86/41/527048641.db2.gz RSJZKOUHNXAVGE-NTCAYCPXSA-N 1 2 358.398 0.071 50 10 FCCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)CC1 ZINC000020327447 220322927 /nfs/dbraw/zinc/32/29/27/220322927.db2.gz LOHUMFCDJYMTGW-FYWRMAATSA-N 1 2 357.414 0.148 50 10 FCCALO COC(=O)c1c2c(sc1NC(=O)C[C@H]1[NH2+]CCNC1=O)CCCC2 ZINC000054240842 221051470 /nfs/dbraw/zinc/05/14/70/221051470.db2.gz MITCBABBSMXUOC-SNVBAGLBSA-N 1 2 351.428 0.830 50 10 FCCALO COc1ccc(N2CC[NH+](CC(=O)N3CCC(C(N)=O)CC3)CC2)cc1 ZINC000054172787 536692314 /nfs/dbraw/zinc/69/23/14/536692314.db2.gz AKCCWFDGEFSKPF-UHFFFAOYSA-N 1 2 360.458 0.541 50 10 FCCALO CN1C(=O)C(=CNCC[NH+]2CCOCC2)C(=O)N(c2ccccc2)C1=S ZINC000101345822 1245302019 /nfs/dbraw/zinc/30/20/19/1245302019.db2.gz DMXZKEGGOBKBJB-SQFISAMPSA-N 1 2 374.466 0.582 50 10 FCCALO NC(N)=[NH+]NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000006926380 487500714 /nfs/dbraw/zinc/50/07/14/487500714.db2.gz UZPAECHZLFGQRQ-VMPITWQZSA-N 1 2 367.163 0.744 50 10 FCCALO O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020330558 487610000 /nfs/dbraw/zinc/61/00/00/487610000.db2.gz DAVBPFLOVREREP-FYWRMAATSA-N 1 2 374.466 0.630 50 10 FCCALO O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000102484551 1245302213 /nfs/dbraw/zinc/30/22/13/1245302213.db2.gz PLZKKYMZPVPGOK-OWBHPGMISA-N 1 2 366.487 0.779 50 10 FCCALO Cc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1C ZINC000101085789 132233532 /nfs/dbraw/zinc/23/35/32/132233532.db2.gz CWEDUVSMHUCWSW-FOWTUZBSSA-N 1 2 372.425 0.692 50 10 FCCALO O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020025700 487607970 /nfs/dbraw/zinc/60/79/70/487607970.db2.gz HAMFDWAAEAAOPC-WYMLVPIESA-N 1 2 360.439 0.240 50 10 FCCALO COc1cc(/C=C2\SC(N3CC[NH+](CCO)CC3)=NC2=O)ccc1O ZINC000019842777 521976754 /nfs/dbraw/zinc/97/67/54/521976754.db2.gz DZWOUCAOXZWQNA-PTNGSMBKSA-N 1 2 363.439 0.981 50 10 FCCALO Cc1cccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)c1 ZINC000019949967 524534355 /nfs/dbraw/zinc/53/43/55/524534355.db2.gz GTFRIODOKQMPJJ-NTCAYCPXSA-N 1 2 358.398 0.384 50 10 FCCALO COc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000019995146 524534806 /nfs/dbraw/zinc/53/48/06/524534806.db2.gz BSJRGKADJUNXJX-OUKQBFOZSA-N 1 2 374.397 0.084 50 10 FCCALO CCCCCCN1C(=O)NC(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000100795360 488494520 /nfs/dbraw/zinc/49/45/20/488494520.db2.gz DILHFVXQXRVIGZ-BUHFOSPRSA-N 1 2 352.435 0.451 50 10 FCCALO