smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Cl)ccc1O[C@]1(C)CC[N@H+](Cc2c(F)cccc2F)C1 ZINC000061898672 212026330 /nfs/dbraw/zinc/02/63/30/212026330.db2.gz KDNIVYSLERPAGP-LJQANCHMSA-N 1 1 367.823 4.670 3 0 FJAFMO COc1cc(Cl)ccc1O[C@]1(C)CC[N@@H+](Cc2c(F)cccc2F)C1 ZINC000061898672 212026332 /nfs/dbraw/zinc/02/63/32/212026332.db2.gz KDNIVYSLERPAGP-LJQANCHMSA-N 1 1 367.823 4.670 3 0 FJAFMO CCCNC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)[N@@H+](CCC)CC3 ZINC000038238400 205040383 /nfs/dbraw/zinc/04/03/83/205040383.db2.gz YDWFTGNATPRSQH-LJQANCHMSA-N 1 1 364.489 4.717 1 0 FJAFMO CC(C)c1ccc(NC(=O)Nc2nc([C@@H]([NH3+])c3ccccc3)cs2)cc1 ZINC000061929849 205289451 /nfs/dbraw/zinc/28/94/51/205289451.db2.gz MBOMVNWPERHPRG-SFHVURJKSA-N 1 1 366.490 4.959 3 0 FJAFMO Cc1ccc(NC(=O)[C@]2(C)CC[N@@H+]2Cc2csc3ccccc23)cc1 ZINC000061930166 205289503 /nfs/dbraw/zinc/28/95/03/205289503.db2.gz GXOXFKDMHUCIOS-NRFANRHFSA-N 1 1 350.487 4.813 3 0 FJAFMO Cc1ccc(NC(=O)[C@]2(C)CC[N@H+]2Cc2csc3ccccc23)cc1 ZINC000061930166 205289509 /nfs/dbraw/zinc/28/95/09/205289509.db2.gz GXOXFKDMHUCIOS-NRFANRHFSA-N 1 1 350.487 4.813 3 0 FJAFMO Cc1ccc(OC(=O)[C@H]2[C@H]3CC[C@@H](C[C@@H]2c2ccc(Cl)cc2)[N@@H+]3C)cc1 ZINC000169365750 206253034 /nfs/dbraw/zinc/25/30/34/206253034.db2.gz QGPBRSDGYQTSKG-OYNPSCLESA-N 1 1 369.892 4.820 1 0 FJAFMO COc1ccccc1CCC[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 ZINC000013833001 211061795 /nfs/dbraw/zinc/06/17/95/211061795.db2.gz WFPPMRLHRNARMQ-FDDCHVKYSA-N 1 1 353.506 4.633 1 0 FJAFMO C[C@H]1CCCC[N@H+]1Cc1ccc(C2=Cc3ccccc3C3=NCCN32)cc1 ZINC000013740219 211055441 /nfs/dbraw/zinc/05/54/41/211055441.db2.gz NEQQHVXXMSTVNA-SFHVURJKSA-N 1 1 357.501 4.635 1 0 FJAFMO CC(C)(C)Cc1c[nH]c(C[C@@](C)(O)c2ccc(-c3ccc(F)cn3)cc2)[nH+]1 ZINC000066074749 221239069 /nfs/dbraw/zinc/23/90/69/221239069.db2.gz SQDJZWNPXIGNRP-JOCHJYFZSA-N 1 1 367.468 4.650 1 0 FJAFMO Clc1ccc2nc(-c3ccc(OCC[NH+]4CCCCC4)cc3)[nH]c2c1 ZINC000096282680 222111314 /nfs/dbraw/zinc/11/13/14/222111314.db2.gz JWMNDJKJQTZJKT-UHFFFAOYSA-N 1 1 355.869 4.748 1 0 FJAFMO C[N@H+]1CC[C@@]2(CCCCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1 ZINC000096927291 222140970 /nfs/dbraw/zinc/14/09/70/222140970.db2.gz GDNOHCHHQSYSDA-GOTSBHOMSA-N 1 1 351.490 4.530 1 0 FJAFMO C[C@H]1CC[C@H]([NH2+]Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(N)cc2)CC1 ZINC000101115308 222262455 /nfs/dbraw/zinc/26/24/55/222262455.db2.gz ZIVSIJBGXUGLSL-GSXCWMCISA-N 1 1 372.516 4.898 1 0 FJAFMO CC(C)[N@H+]1C[C@@H](C)[C@](OC(=O)c2ccccc2)(c2ccccc2)C[C@@H]1C ZINC000000705292 210262077 /nfs/dbraw/zinc/26/20/77/210262077.db2.gz ISISUCXOWWQKPO-MSYCTHLASA-N 1 1 351.490 4.878 2 0 FJAFMO COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[N@H+]1Cc1ccc(Cl)s1 ZINC000064437131 205299475 /nfs/dbraw/zinc/29/94/75/205299475.db2.gz FAKYYWUMXNCJOE-SJLPKXTDSA-N 1 1 363.910 4.713 1 0 FJAFMO CO[C@@H]1C[C@H]2C[C@H](O[C@H](c3ccccc3)c3ccc(Cl)cc3)C[C@@H]1[N@H+]2C ZINC000169356219 206254014 /nfs/dbraw/zinc/25/40/14/206254014.db2.gz BLHLYSLDSMMWFB-CDJZJNNCSA-N 1 1 371.908 4.696 1 0 FJAFMO C[N@H+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cccc(F)c32)CC1(C)C ZINC000022938076 211370352 /nfs/dbraw/zinc/37/03/52/211370352.db2.gz BEBKQEVGPRNSGI-AZUAARDMSA-N 1 1 356.460 4.568 1 0 FJAFMO CN1CC[N@@H+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3cccc(F)c32)CC1(C)C ZINC000022938076 211370355 /nfs/dbraw/zinc/37/03/55/211370355.db2.gz BEBKQEVGPRNSGI-AZUAARDMSA-N 1 1 356.460 4.568 1 0 FJAFMO CN1CC[N@H+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3cccc(F)c32)CC1(C)C ZINC000022938076 211370359 /nfs/dbraw/zinc/37/03/59/211370359.db2.gz BEBKQEVGPRNSGI-AZUAARDMSA-N 1 1 356.460 4.568 1 0 FJAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2ccncc2c1 ZINC000013761449 211057795 /nfs/dbraw/zinc/05/77/95/211057795.db2.gz GWMATYYYZBEZOW-FQEVSTJZSA-N 1 1 360.501 4.838 1 0 FJAFMO Cc1ccc([C@H]2c3ccc(O)cc3Oc3[nH+]c4c(c(N)c32)CCCC4)cc1 ZINC000103268662 222330695 /nfs/dbraw/zinc/33/06/95/222330695.db2.gz FNEQXOFFAYFDIL-FQEVSTJZSA-N 1 1 358.441 4.843 1 0 FJAFMO COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000064251786 212037468 /nfs/dbraw/zinc/03/74/68/212037468.db2.gz QUIVXFJDADACBW-WOJBJXKFSA-N 1 1 357.881 4.651 1 0 in-vivo FJAFMO CC(C)[N@H+]1CCC[C@](C)(C(=O)Nc2cccc(Oc3ccccc3)c2)C1 ZINC000061930701 212028321 /nfs/dbraw/zinc/02/83/21/212028321.db2.gz QNCUUNANXNUYCM-QFIPXVFZSA-N 1 1 352.478 4.928 3 0 FJAFMO CC(C)[N@H+]1C[C@@H](C)[C@@](OC(=O)c2ccccc2)(c2ccccc2)C[C@@H]1C ZINC000004188300 204126969 /nfs/dbraw/zinc/12/69/69/204126969.db2.gz ISISUCXOWWQKPO-SELNLUPBSA-N 1 1 351.490 4.878 2 0 FJAFMO O[C@]1(c2ccco2)CC[N@H+]2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1 ZINC000169319892 206250940 /nfs/dbraw/zinc/25/09/40/206250940.db2.gz PVIODKKKZGSADP-TZBSWOFLSA-N 1 1 371.480 4.548 1 0 FJAFMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCNC(=O)[C@H](c1ccccc1)C1CCCC1 ZINC000013734047 211053608 /nfs/dbraw/zinc/05/36/08/211053608.db2.gz UXGYHPCEXONQIZ-XQBPLPMBSA-N 1 1 356.554 4.730 1 0 FJAFMO CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CC[N@H+]2CCOCc1ccccc1 ZINC000013475625 211036121 /nfs/dbraw/zinc/03/61/21/211036121.db2.gz LTDBLGLPNBHRHX-VWNXMTODSA-N 1 1 365.517 4.523 1 0 FJAFMO O=C1Nc2cccc3c2[C@]1(CCCC[N@H+]1CCc2sccc2C1)CCC3 ZINC000002007270 210377393 /nfs/dbraw/zinc/37/73/93/210377393.db2.gz PSWCYJDXBLJOMH-QFIPXVFZSA-N 1 1 366.530 4.503 1 0 FJAFMO CC(C)CCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@H+]2C ZINC000004214665 204127036 /nfs/dbraw/zinc/12/70/36/204127036.db2.gz JZFZEWWOIOYBTQ-YTFSRNRJSA-N 1 1 357.538 4.702 1 0 in-man FJAFMO CCc1ccccc1NC(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cccs1 ZINC000004886429 204173022 /nfs/dbraw/zinc/17/30/22/204173022.db2.gz FXZKPMWWWRDVCA-AYHJJNSGSA-N 1 1 369.534 4.628 3 0 FJAFMO Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2c2nc(-c4ccccc4)no2)[N@H+]3C)cc1 ZINC000036270972 205008524 /nfs/dbraw/zinc/00/85/24/205008524.db2.gz WYJIEKRDCVWTRP-MXEMCNAFSA-N 1 1 359.473 4.779 1 0 FJAFMO CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)[nH+]c(N)c21 ZINC000040918778 205084834 /nfs/dbraw/zinc/08/48/34/205084834.db2.gz ZANQFNCQCCPBKV-UHFFFAOYSA-N 1 1 368.293 4.704 1 0 FJAFMO CC[C@H](O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000045314949 205120120 /nfs/dbraw/zinc/12/01/20/205120120.db2.gz FUFRFLWNWBDQQA-AYEXWZOKSA-N 1 1 369.549 4.694 1 0 FJAFMO Cc1c(Sc2cc(Cl)c(Cl)cc2Cl)[nH]c2nc(N)[nH+]c(N)c12 ZINC000045358278 205121092 /nfs/dbraw/zinc/12/10/92/205121092.db2.gz FAGPXUWNAAPETO-UHFFFAOYSA-N 1 1 374.684 4.542 1 0 FJAFMO CC(C)(C)[C@@]1(O)CC[N@H+]2C[C@H]3Cc4ccccc4Cc4cccc(c43)[C@H]2C1 ZINC000169337510 206252551 /nfs/dbraw/zinc/25/25/51/206252551.db2.gz DAVHTUSZZYGLKT-QFZWGZQFSA-N 1 1 361.529 4.845 1 0 FJAFMO C[N@H+]1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccc4ccccc4c3c12 ZINC000013741139 211056013 /nfs/dbraw/zinc/05/60/13/211056013.db2.gz HPUSLEQBUFQORT-BVZFJXPGSA-N 1 1 368.480 4.963 1 0 FJAFMO C[C@H](C[N@H+]1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)Oc1ccccc1 ZINC000013475607 211035975 /nfs/dbraw/zinc/03/59/75/211035975.db2.gz LMKGEGFYXCALHV-BSDZUQITSA-N 1 1 365.517 4.774 1 0 FJAFMO CCC[N@H+]1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3 ZINC000066074347 221239084 /nfs/dbraw/zinc/23/90/84/221239084.db2.gz FVKWMLJXSQTSBS-LJQANCHMSA-N 1 1 355.453 4.663 1 0 FJAFMO Clc1cc(Cl)cc(Cn2c3ccccc3nc2C[NH+]2CCCC2)c1 ZINC000096285126 222110594 /nfs/dbraw/zinc/11/05/94/222110594.db2.gz OBLLRECESBTLCK-UHFFFAOYSA-N 1 1 360.288 4.987 1 0 FJAFMO Clc1ccc2c(c1)nccc2NCCC[N@H+]1CCc2ccccc2C1 ZINC000064573631 212040547 /nfs/dbraw/zinc/04/05/47/212040547.db2.gz CJHQOXVRJMZKRI-UHFFFAOYSA-N 1 1 351.881 4.749 1 0 FJAFMO COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[N@H+]1Cc1ccc(Cl)cc1 ZINC000064379442 212037869 /nfs/dbraw/zinc/03/78/69/212037869.db2.gz SUYRDAUAEDYGHW-WOJBJXKFSA-N 1 1 357.881 4.651 1 0 in-vivo FJAFMO c1nnn2c1C[N@@H+](CC1CCCCC1)[C@@H](c1ccccc1)c1ccccc1-2 ZINC000061943095 212028769 /nfs/dbraw/zinc/02/87/69/212028769.db2.gz BBLHNNXTZCTYMQ-QHCPKHFHSA-N 1 1 358.489 4.753 3 0 FJAFMO c1nnn2c1C[N@H+](CC1CCCCC1)[C@@H](c1ccccc1)c1ccccc1-2 ZINC000061943095 212028771 /nfs/dbraw/zinc/02/87/71/212028771.db2.gz BBLHNNXTZCTYMQ-QHCPKHFHSA-N 1 1 358.489 4.753 3 0 FJAFMO CC(C)c1ccc(C[N@@H+]2CC[C@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1 ZINC000061927556 212028052 /nfs/dbraw/zinc/02/80/52/212028052.db2.gz OMRXLBVJVZJZBX-XMMPIXPASA-N 1 1 373.500 4.961 3 0 FJAFMO CC(C)c1ccc(C[N@H+]2CC[C@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1 ZINC000061927556 212028057 /nfs/dbraw/zinc/02/80/57/212028057.db2.gz OMRXLBVJVZJZBX-XMMPIXPASA-N 1 1 373.500 4.961 3 0 FJAFMO Cc1cc(C)cc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C2CCCC2)c1 ZINC000004857154 204170196 /nfs/dbraw/zinc/17/01/96/204170196.db2.gz MMVOFDXFPOWXGQ-VCSGRIEYSA-N 1 1 371.594 4.918 3 0 FJAFMO CC(C)CC[N@H+]1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@H](C)C3 ZINC000007991977 204313783 /nfs/dbraw/zinc/31/37/83/204313783.db2.gz AIXQLNDNGJLHFO-QGZVFWFLSA-N 1 1 350.506 4.614 1 0 FJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccsc1)C2 ZINC000101151859 205953738 /nfs/dbraw/zinc/95/37/38/205953738.db2.gz HVRWHBXGKRCKSP-IZZQQSIFSA-N 1 1 356.491 4.517 1 0 FJAFMO C[N@@H+]1C[C@](O)(c2ccc(-c3ccc4ccccc4c3)cc2)O[C@@H]2CCCC[C@@H]21 ZINC000169296535 206249709 /nfs/dbraw/zinc/24/97/09/206249709.db2.gz DSUFLXVZHYLIGK-ISJGIBHGSA-N 1 1 373.496 4.925 1 0 FJAFMO C[N@H+]1C[C@](O)(c2ccc(-c3ccc4ccccc4c3)cc2)O[C@@H]2CCCC[C@@H]21 ZINC000169296535 206249713 /nfs/dbraw/zinc/24/97/13/206249713.db2.gz DSUFLXVZHYLIGK-ISJGIBHGSA-N 1 1 373.496 4.925 1 0 FJAFMO COc1cc2cc[nH+]c(Nc3cccc(Br)c3)c2cc1OC ZINC000013800946 211060613 /nfs/dbraw/zinc/06/06/13/211060613.db2.gz GDIBCOMUCICBBZ-UHFFFAOYSA-N 1 1 359.223 4.758 1 0 FJAFMO CCCC[N@H+]1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 ZINC000013741145 211056982 /nfs/dbraw/zinc/05/69/82/211056982.db2.gz NFMMEMGJUAQARN-UUOWRZLLSA-N 1 1 360.501 4.980 1 0 FJAFMO C[C@H](C[N@H+]1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C)Oc1ccccc1 ZINC000013475610 211035741 /nfs/dbraw/zinc/03/57/41/211035741.db2.gz LMKGEGFYXCALHV-OUPRXKBMSA-N 1 1 365.517 4.774 1 0 FJAFMO CC(C)(C)CC[N@H+]1CCC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000066166567 221242466 /nfs/dbraw/zinc/24/24/66/221242466.db2.gz NTUDVDVWUJGHJL-INIZCTEOSA-N 1 1 357.325 4.624 1 0 FJAFMO CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CC[N@H+]1CCCF ZINC000071316560 221341231 /nfs/dbraw/zinc/34/12/31/221341231.db2.gz YGQWFAZFHVPQCH-RRMPHLOHSA-N 1 1 373.541 4.756 1 0 FJAFMO CO[C@@H]1Cc2ccccc2C2(CCC([N@@H+](C)Cc3ccccc3)CC2)O1 ZINC000071332449 221344184 /nfs/dbraw/zinc/34/41/84/221344184.db2.gz AFKWCRVKGFPGQY-APKLWFBNSA-N 1 1 351.490 4.502 1 0 FJAFMO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C[N@H+]2CCC[C@@H]2N3C)cc1 ZINC000095577277 132215638 /nfs/dbraw/zinc/21/56/38/132215638.db2.gz YRJYPCULCAKMAT-OAQYLSRUSA-N 1 1 365.477 4.793 1 0 FJAFMO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C[N@@H+]2CCC[C@@H]2N3C)cc1 ZINC000095577277 132215639 /nfs/dbraw/zinc/21/56/39/132215639.db2.gz YRJYPCULCAKMAT-OAQYLSRUSA-N 1 1 365.477 4.793 1 0 FJAFMO CC[C@@H](C)C[N@H+]1CCN(c2ccc(NC(=O)c3cccs3)cc2)[C@@H](C)C1 ZINC000058482546 136131975 /nfs/dbraw/zinc/13/19/75/136131975.db2.gz GLFWSJZORURSFC-SJORKVTESA-N 1 1 371.550 4.557 1 0 FJAFMO O=C1C[C@H](c2ccc(Cl)cc2)[N@H+](Cc2ccccc2)[C@@H]2CCCC[C@@H]2N1 ZINC000096929572 222142237 /nfs/dbraw/zinc/14/22/37/222142237.db2.gz FLOVARDSPJUOHV-PWRODBHTSA-N 1 1 368.908 4.714 1 0 FJAFMO CC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c1nc[nH+]c2N ZINC000026276846 581095313 /nfs/dbraw/zinc/09/53/13/581095313.db2.gz YAUXUMSQGNPGQC-UHFFFAOYSA-N 1 1 374.444 4.933 1 0 FJAFMO Fc1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2[C@H]2CCC[NH2+]2)cc1 ZINC000043059579 205099324 /nfs/dbraw/zinc/09/93/24/205099324.db2.gz ZQQZKKTVLQYQNH-QGZVFWFLSA-N 1 1 374.419 4.981 1 0 FJAFMO O[C@@]1(c2ccc(-c3ccc4ccccc4c3)cc2)C[N@@H+]2CCCC[C@@H]2CO1 ZINC000064526649 205298623 /nfs/dbraw/zinc/29/86/23/205298623.db2.gz LKDZAVLPTGMMGZ-RPWUZVMVSA-N 1 1 359.469 4.537 1 0 FJAFMO O[C@@]1(c2ccc(-c3ccc4ccccc4c3)cc2)C[N@H+]2CCCC[C@@H]2CO1 ZINC000064526649 205298628 /nfs/dbraw/zinc/29/86/28/205298628.db2.gz LKDZAVLPTGMMGZ-RPWUZVMVSA-N 1 1 359.469 4.537 1 0 FJAFMO c1ccc2c(c1)C[NH+](C[C@@H]1C[C@@H]3c4ccccc4Cc4ccccc4N3O1)C2 ZINC000058590384 205277350 /nfs/dbraw/zinc/27/73/50/205277350.db2.gz XKZZKFWMYWZWDI-WIOPSUGQSA-N 1 1 368.480 4.858 1 0 FJAFMO CC[N@@H+](Cc1ccccc1)Cc1ccccc1C(=O)N(C)c1ccccc1 ZINC000013862495 211064394 /nfs/dbraw/zinc/06/43/94/211064394.db2.gz JIBPVCGAGDZNGL-UHFFFAOYSA-N 1 1 358.485 4.985 1 0 FJAFMO CCC[N@@H+](CCc1cccs1)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 ZINC000013741760 211055855 /nfs/dbraw/zinc/05/58/55/211055855.db2.gz NATZFOMSDOBVCC-GOSISDBHSA-N 1 1 366.530 4.854 1 0 FJAFMO Brc1ccc2[nH+]c(-c3ccncc3)c(NC3CCCC3)n2c1 ZINC000000904306 210289055 /nfs/dbraw/zinc/28/90/55/210289055.db2.gz XQNHYPUYQMUDMS-UHFFFAOYSA-N 1 1 357.255 4.513 3 0 FJAFMO CC(C)(C)Cc1c[nH]c(C[C@](C)(O)c2ccc(-c3ccc(F)cn3)cc2)[nH+]1 ZINC000066074747 221239230 /nfs/dbraw/zinc/23/92/30/221239230.db2.gz SQDJZWNPXIGNRP-QFIPXVFZSA-N 1 1 367.468 4.650 1 0 FJAFMO Cc1ccc(-c2nc(C[N@@H+]3CCN(c4cccc(C)c4)[C@@H](C)C3)co2)cc1 ZINC000169297062 132261380 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CCCCCCC(CCCCCC)NC(=O)CCCc1c[nH]c(N)[nH+]1 ZINC000043013591 205099844 /nfs/dbraw/zinc/09/98/44/205099844.db2.gz WKHWXZVYODILOE-UHFFFAOYSA-N 1 1 350.551 4.740 1 0 FJAFMO C=CC(=O)Nc1ccc2[nH+]ccc(Nc3cccc(Br)c3)c2c1 ZINC000049111415 205170280 /nfs/dbraw/zinc/17/02/80/205170280.db2.gz LOJBBIAOHTVLEF-UHFFFAOYSA-N 1 1 368.234 4.865 1 0 FJAFMO C[C@]1(Oc2ccc(Cl)cc2)CC[N@@H+](Cc2cccn2-c2nccs2)C1 ZINC000061929196 205289659 /nfs/dbraw/zinc/28/96/59/205289659.db2.gz WGYSJJLXSWGZDW-IBGZPJMESA-N 1 1 373.909 4.631 3 0 FJAFMO CCCCN1N=C2/C(=C/c3ccccc3)C[N@H+](C)C[C@@H]2[C@@H]1c1ccccc1 ZINC000169328998 206252706 /nfs/dbraw/zinc/25/27/06/206252706.db2.gz ZAQZOHNCTFTXGU-FPRUBCACSA-N 1 1 359.517 4.845 1 0 FJAFMO C[N@H+]1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3c(ccc4ccccc34)c12 ZINC000013741137 211055170 /nfs/dbraw/zinc/05/51/70/211055170.db2.gz LAODXGIVJPBGKB-BVZFJXPGSA-N 1 1 368.480 4.963 1 0 FJAFMO CC(C)=CC[N@@H+]1CC[C@]2(C)c3c(Br)c(O)ccc3C[C@H]1[C@H]2C ZINC000013742460 211057121 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CC[N@@H+]1CCN(c2cc3nc(SC(C)(C)C)[nH]c3cc2Cl)[C@H](C)C1 ZINC000040878942 136120550 /nfs/dbraw/zinc/12/05/50/136120550.db2.gz NDISOCGETLUCIC-GFCCVEGCSA-N 1 1 366.962 4.637 1 0 FJAFMO CC[N@H+]1CCN(c2cc3nc(SC(C)(C)C)[nH]c3cc2Cl)[C@H](C)C1 ZINC000040878942 136120551 /nfs/dbraw/zinc/12/05/51/136120551.db2.gz NDISOCGETLUCIC-GFCCVEGCSA-N 1 1 366.962 4.637 1 0 FJAFMO CC(C)[N@H+]1CCC[C@@](C)(C(=O)Nc2cccc(Oc3ccccc3)c2)C1 ZINC000061930700 212027712 /nfs/dbraw/zinc/02/77/12/212027712.db2.gz QNCUUNANXNUYCM-JOCHJYFZSA-N 1 1 352.478 4.928 3 0 FJAFMO COc1cc(Cl)ccc1O[C@@]1(C)CC[N@H+](Cc2c(F)cccc2F)C1 ZINC000061898671 212026275 /nfs/dbraw/zinc/02/62/75/212026275.db2.gz KDNIVYSLERPAGP-IBGZPJMESA-N 1 1 367.823 4.670 3 0 FJAFMO COc1cc(Cl)ccc1O[C@@]1(C)CC[N@@H+](Cc2c(F)cccc2F)C1 ZINC000061898671 212026282 /nfs/dbraw/zinc/02/62/82/212026282.db2.gz KDNIVYSLERPAGP-IBGZPJMESA-N 1 1 367.823 4.670 3 0 FJAFMO Nc1nc(N)c2c(cccc2Oc2cc(Cl)c(Cl)c(Cl)c2)[nH+]1 ZINC000045318824 205120514 /nfs/dbraw/zinc/12/05/14/205120514.db2.gz OKWKCNFULPIODN-UHFFFAOYSA-N 1 1 355.612 4.547 1 0 FJAFMO CC(C)c1ccc(NC(=O)Nc2nc([C@H]([NH3+])c3ccccc3)cs2)cc1 ZINC000061929847 205290052 /nfs/dbraw/zinc/29/00/52/205290052.db2.gz MBOMVNWPERHPRG-GOSISDBHSA-N 1 1 366.490 4.959 3 0 FJAFMO COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[N@H+]1Cc1cccc(Cl)c1 ZINC000064491741 205298544 /nfs/dbraw/zinc/29/85/44/205298544.db2.gz MOEMZDNFRMSDIA-WOJBJXKFSA-N 1 1 357.881 4.651 1 0 in-vivo FJAFMO COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[N@H+]1CCCCc1ccccc1 ZINC000064436528 205299393 /nfs/dbraw/zinc/29/93/93/205299393.db2.gz TYKSHJPRQWJNHO-DHIUTWEWSA-N 1 1 365.517 4.821 1 0 in-vivo FJAFMO Cc1c[nH+]cn1CCCN1Cc2c3c(sc2NC1=S)CCCCCC3 ZINC000045255261 211811598 /nfs/dbraw/zinc/81/15/98/211811598.db2.gz RWLDZVBHKPEKJQ-UHFFFAOYSA-N 1 1 374.579 4.515 1 0 FJAFMO c1ccc(C[N@H+]2CCc3c(ccnc3Nc3ccc4ncccc4c3)C2)cc1 ZINC000143691041 206138162 /nfs/dbraw/zinc/13/81/62/206138162.db2.gz KXNYOWOFBIQOKU-UHFFFAOYSA-N 1 1 366.468 4.932 1 0 FJAFMO Cc1ccc([C@H](N)[C@@H]2CC[N@@H+]2C(c2ccccc2)c2ccccc2)cc1F ZINC000022941570 211370652 /nfs/dbraw/zinc/37/06/52/211370652.db2.gz WRBMJDRZZULRBX-GOTSBHOMSA-N 1 1 360.476 4.998 1 0 FJAFMO Cc1ccc([C@H](N)[C@@H]2CC[N@H+]2C(c2ccccc2)c2ccccc2)cc1F ZINC000022941570 211370657 /nfs/dbraw/zinc/37/06/57/211370657.db2.gz WRBMJDRZZULRBX-GOTSBHOMSA-N 1 1 360.476 4.998 1 0 FJAFMO COC(=O)[C@H]1C[N@@H+](CCCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013475005 211036278 /nfs/dbraw/zinc/03/62/78/211036278.db2.gz GCOMVGGFTNTLHZ-RTWAWAEBSA-N 1 1 371.908 4.551 1 0 FJAFMO c1ccc2c(c1)C[NH+](C[C@@H]1C[C@H]3c4ccccc4Cc4ccccc4N3O1)C2 ZINC000013437038 211034303 /nfs/dbraw/zinc/03/43/03/211034303.db2.gz XKZZKFWMYWZWDI-DHLKQENFSA-N 1 1 368.480 4.858 1 0 FJAFMO CC[C@H](C)C[N@H+]1CCN(c2ccc(NC(=O)c3cccs3)cc2)[C@@H](C)C1 ZINC000169305623 132261365 /nfs/dbraw/zinc/26/13/65/132261365.db2.gz GLFWSJZORURSFC-IRXDYDNUSA-N 1 1 371.550 4.557 1 0 FJAFMO CCC(=O)N(c1ccccc1)[C@@H]1CCC[N@@H+](CCc2cccs2)CC1 ZINC000103230037 222325870 /nfs/dbraw/zinc/32/58/70/222325870.db2.gz JMBXBTYIZOYHHH-LJQANCHMSA-N 1 1 356.535 4.588 1 0 FJAFMO Nc1c2c([nH+]c3c1[C@@H](c1ccc(F)cc1)c1ccc(O)cc1O3)CCCC2 ZINC000103268678 222330218 /nfs/dbraw/zinc/33/02/18/222330218.db2.gz VCRJSIMUGXIVMK-IBGZPJMESA-N 1 1 362.404 4.673 1 0 FJAFMO C[N@H+]1CCCC[C@@H]1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000000608026 219305855 /nfs/dbraw/zinc/30/58/55/219305855.db2.gz FKFABDZLGKRECY-HXUWFJFHSA-N 1 1 351.490 4.625 1 0 in-man FJAFMO CCOC(=O)C1=C(C)Nc2nccn2[C@H]1c1cccc(Cl)c1Cl ZINC000101267145 209222590 /nfs/dbraw/zinc/22/25/90/209222590.db2.gz UGPPYRQKKDSFPJ-UZFBZYOGSA-N 1 1 352.221 4.691 1 0 FJAFMO CCOC(=O)C1=C(C)Nc2[nH+]ccn2[C@H]1c1cccc(Cl)c1Cl ZINC000101267145 209222593 /nfs/dbraw/zinc/22/25/93/209222593.db2.gz UGPPYRQKKDSFPJ-UZFBZYOGSA-N 1 1 352.221 4.691 1 0 FJAFMO CO[C@@H]1C[C@H]2C[C@@H](O[C@@H](c3ccccc3)c3ccc(Cl)cc3)C[C@@H]1[N@H+]2C ZINC000013643549 220080755 /nfs/dbraw/zinc/08/07/55/220080755.db2.gz BLHLYSLDSMMWFB-BDHVOXNPSA-N 1 1 371.908 4.696 1 0 FJAFMO Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)Oc2ccc(Cl)cc2)[N@H+]3C)cc1 ZINC000013740258 220091903 /nfs/dbraw/zinc/09/19/03/220091903.db2.gz ZVYVEQWQWNSQIJ-KCLUMXDGSA-N 1 1 369.892 4.820 1 0 FJAFMO CCC[N@@H+](CCc1cccs1)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 ZINC000013741761 220092573 /nfs/dbraw/zinc/09/25/73/220092573.db2.gz NATZFOMSDOBVCC-SFHVURJKSA-N 1 1 366.530 4.854 1 0 FJAFMO CCCCN[C@@H](c1cccc(O)c1)[C@H]([NH2+]CCCC)c1cccc(O)c1 ZINC000027899183 207941597 /nfs/dbraw/zinc/94/15/97/207941597.db2.gz NYFJJXRDCLDJDJ-SZPZYZBQSA-N 1 1 356.510 4.660 1 0 FJAFMO Cc1nc2ccccn2c1-c1ccc2cc(CC[N@@H+]3CCC[C@H]3C)ccc2n1 ZINC000034635191 208105437 /nfs/dbraw/zinc/10/54/37/208105437.db2.gz KOLWUEPBLSFTTN-QGZVFWFLSA-N 1 1 370.500 4.885 1 0 FJAFMO C[C@@H](C[N@H+]1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1[C@H]2C)OCc1ccccc1 ZINC000058500474 221121085 /nfs/dbraw/zinc/12/10/85/221121085.db2.gz CUHNXKIICYLWNY-SRWPTAKMSA-N 1 1 365.517 4.522 1 0 FJAFMO CC(C)(C)OC(=O)Nc1ccc(CC[N@H+]2CCc3ccccc3C2)cc1 ZINC000098053118 222222807 /nfs/dbraw/zinc/22/28/07/222222807.db2.gz JBBWXRZCIQADQF-UHFFFAOYSA-N 1 1 352.478 4.634 1 0 FJAFMO Cc1ccc([C@@H]2c3ccc(O)cc3Oc3[nH+]c4c(c(N)c32)CCCC4)cc1 ZINC000103268661 209251088 /nfs/dbraw/zinc/25/10/88/209251088.db2.gz FNEQXOFFAYFDIL-HXUWFJFHSA-N 1 1 358.441 4.843 1 0 FJAFMO CCC(=O)N(c1ccccc1)[C@H]1CCC[N@@H+](CCc2cccs2)CC1 ZINC000103230038 209249940 /nfs/dbraw/zinc/24/99/40/209249940.db2.gz JMBXBTYIZOYHHH-IBGZPJMESA-N 1 1 356.535 4.588 1 0 FJAFMO Clc1ccc(Cl)c(Cn2c3ccccc3nc2C[NH+]2CCCC2)c1 ZINC000096285111 209150336 /nfs/dbraw/zinc/15/03/36/209150336.db2.gz JRJZYMSLALSOJL-UHFFFAOYSA-N 1 1 360.288 4.987 1 0 FJAFMO c1ccc2c(c1)C[NH+](C[C@H]1C[C@H]3c4ccccc4Cc4ccccc4N3O1)C2 ZINC000013437042 220067408 /nfs/dbraw/zinc/06/74/08/220067408.db2.gz XKZZKFWMYWZWDI-RDGATRHJSA-N 1 1 368.480 4.858 1 0 FJAFMO CC1(C)C[NH2+]Cc2c3[nH]c(Nc4c(Cl)cccc4Cl)nc3ccc21 ZINC000013475198 220069454 /nfs/dbraw/zinc/06/94/54/220069454.db2.gz RWLRSQSRJNWRJK-UHFFFAOYSA-N 1 1 361.276 4.994 1 0 FJAFMO 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132215500 /nfs/dbraw/zinc/21/55/00/132215500.db2.gz YRJYPCULCAKMAT-NRFANRHFSA-N 1 1 365.477 4.793 1 0 FJAFMO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C[N@@H+]2CCC[C@H]2N3C)cc1 ZINC000095577278 132215502 /nfs/dbraw/zinc/21/55/02/132215502.db2.gz YRJYPCULCAKMAT-NRFANRHFSA-N 1 1 365.477 4.793 1 0 FJAFMO Fc1cccc(F)c1[C@H]1CC[C@@H]([NH+]2CCN(C3CCCCC3)CC2)CC1 ZINC000101768939 209230999 /nfs/dbraw/zinc/23/09/99/209230999.db2.gz SYNAAQKVKRSFKL-UAPYVXQJSA-N 1 1 362.508 4.941 1 0 FJAFMO COc1c(Cl)cc2c(c1Cl)Cc1ccccc1CC[N@@H+](C)CC2 ZINC000013684106 220085760 /nfs/dbraw/zinc/08/57/60/220085760.db2.gz MYFHADFSNRZMLH-UHFFFAOYSA-N 1 1 350.289 4.623 1 0 FJAFMO COc1c(Cl)cc2c(c1Cl)Cc1ccccc1CC[N@H+](C)CC2 ZINC000013684106 220085771 /nfs/dbraw/zinc/08/57/71/220085771.db2.gz MYFHADFSNRZMLH-UHFFFAOYSA-N 1 1 350.289 4.623 1 0 FJAFMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCNC(=O)C1(c2ccccc2)CCCCC1 ZINC000013734059 220091299 /nfs/dbraw/zinc/09/12/99/220091299.db2.gz QMNHUHKQSGXSPA-BGYRXZFFSA-N 1 1 356.554 4.658 1 0 FJAFMO Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)Oc2ccc(Cl)cc2)[N@H+]3C)cc1 ZINC000036271732 208150876 /nfs/dbraw/zinc/15/08/76/208150876.db2.gz ZVYVEQWQWNSQIJ-BVOGOJNSSA-N 1 1 369.892 4.820 1 0 FJAFMO CC(C)c1ccc(C[N@@H+]2CC[C@@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1 ZINC000061927555 221136756 /nfs/dbraw/zinc/13/67/56/221136756.db2.gz OMRXLBVJVZJZBX-DEOSSOPVSA-N 1 1 373.500 4.961 3 0 FJAFMO CC(C)c1ccc(C[N@H+]2CC[C@@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1 ZINC000061927555 221136760 /nfs/dbraw/zinc/13/67/60/221136760.db2.gz OMRXLBVJVZJZBX-DEOSSOPVSA-N 1 1 373.500 4.961 3 0 FJAFMO C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CC[N@@H+]1CCc1ccccc1 ZINC000061905403 221136563 /nfs/dbraw/zinc/13/65/63/221136563.db2.gz CVDJQVTUGIVFHN-IBGZPJMESA-N 1 1 363.288 4.639 3 0 FJAFMO C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CC[N@H+]1CCc1ccccc1 ZINC000061905403 221136566 /nfs/dbraw/zinc/13/65/66/221136566.db2.gz CVDJQVTUGIVFHN-IBGZPJMESA-N 1 1 363.288 4.639 3 0 FJAFMO c1ccc(CC[N@H+]2CCN3C[C@H](c4ccccc4)c4ccccc4[C@@H]3C2)cc1 ZINC000096900945 222136805 /nfs/dbraw/zinc/13/68/05/222136805.db2.gz ZTNUFLBDJULOLU-FTJBHMTQSA-N 1 1 368.524 4.734 1 0 FJAFMO c1ccc(CCN2CC[N@@H+]3C[C@H](c4ccccc4)c4ccccc4[C@@H]3C2)cc1 ZINC000096900945 222136807 /nfs/dbraw/zinc/13/68/07/222136807.db2.gz ZTNUFLBDJULOLU-FTJBHMTQSA-N 1 1 368.524 4.734 1 0 FJAFMO c1ccc(CCN2CC[N@H+]3C[C@H](c4ccccc4)c4ccccc4[C@@H]3C2)cc1 ZINC000096900945 222136809 /nfs/dbraw/zinc/13/68/09/222136809.db2.gz ZTNUFLBDJULOLU-FTJBHMTQSA-N 1 1 368.524 4.734 1 0 FJAFMO COc1ccc([C@H]2c3ccc(O)cc3Oc3[nH+]c4c(c(N)c32)CCCC4)cc1 ZINC000103268666 222330511 /nfs/dbraw/zinc/33/05/11/222330511.db2.gz BGRIEJOGMWBZBP-FQEVSTJZSA-N 1 1 374.440 4.543 1 0 FJAFMO CC(C)(C)OC(=O)N[C@H]1CC[C@H](CC[N@H+]2CCc3ccccc3C2)CC1 ZINC000103283884 222332017 /nfs/dbraw/zinc/33/20/17/222332017.db2.gz ZPIPOBYWEXESSF-MSEWRSJXSA-N 1 1 358.526 4.518 1 0 FJAFMO