smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC(=[NH2+])NC[C@H](O)C[NH+]1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054122 531166828 /nfs/dbraw/zinc/16/68/28/531166828.db2.gz AAXDRHZRIUAXAI-AAEUAGOBSA-N 2 2 375.300 1.652 20 30 GDEDLP C[NH+]1CCC([NH+]2CCC(NC(=O)c3csc(S(N)(=O)=O)c3)CC2)CC1 ZINC000329302078 532102340 /nfs/dbraw/zinc/10/23/40/532102340.db2.gz WPKPDSMNEROCOO-UHFFFAOYSA-N 2 2 386.543 1.259 20 30 GDEDLP C[NH+]=C(NCC[NH+]1CCSCC1)N[C@@H]1CCN(c2ncccc2Cl)C1 ZINC000262005367 645120508 /nfs/dbraw/zinc/12/05/08/645120508.db2.gz VNDVZGHSKMCCCV-CQSZACIVSA-N 2 2 382.965 1.528 20 30 GDEDLP C[NH+]1CCN(Cc2cn3c(n2)CN(c2[nH+]ccc4[nH]cc(C#N)c42)CC3)CC1 ZINC001164796840 721517292 /nfs/dbraw/zinc/51/72/92/721517292.db2.gz DKGHPJOHKGJQLZ-UHFFFAOYSA-N 2 2 376.468 1.399 20 30 GDEDLP N#Cc1ccc(Br)c(C[NH2+]CCC[N@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000921690682 660323277 /nfs/dbraw/zinc/32/32/77/660323277.db2.gz PNIJKLQRJLUSBE-CQSZACIVSA-N 2 2 379.302 1.998 20 30 GDEDLP N#Cc1ccc(Br)c(C[NH2+]CCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000921690682 660323279 /nfs/dbraw/zinc/32/32/79/660323279.db2.gz PNIJKLQRJLUSBE-CQSZACIVSA-N 2 2 379.302 1.998 20 30 GDEDLP Cc1[nH+]c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)ccc1CC#N ZINC001164715222 720198804 /nfs/dbraw/zinc/19/88/04/720198804.db2.gz JWHMCIGIVLDDGB-IBGZPJMESA-N 2 2 395.511 1.801 20 30 GDEDLP C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1C[N@H+](C)CCO1 ZINC000261971755 531104421 /nfs/dbraw/zinc/10/44/21/531104421.db2.gz QHMZPSSNZLOQJW-CABCVRRESA-N 2 2 375.300 1.522 20 30 GDEDLP C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000261971755 531104423 /nfs/dbraw/zinc/10/44/23/531104423.db2.gz QHMZPSSNZLOQJW-CABCVRRESA-N 2 2 375.300 1.522 20 30 GDEDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)Cc1ccc(Br)cc1C#N ZINC000597993932 531963512 /nfs/dbraw/zinc/96/35/12/531963512.db2.gz WEWXGJDLHSSSSL-UHFFFAOYSA-N 2 2 381.318 1.863 20 30 GDEDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)Cc1ccc(Br)cc1C#N ZINC000597993932 531963517 /nfs/dbraw/zinc/96/35/17/531963517.db2.gz WEWXGJDLHSSSSL-UHFFFAOYSA-N 2 2 381.318 1.863 20 30 GDEDLP C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1C[N@H+](C)CCO1 ZINC000261971757 531104038 /nfs/dbraw/zinc/10/40/38/531104038.db2.gz QHMZPSSNZLOQJW-GJZGRUSLSA-N 2 2 375.300 1.522 20 30 GDEDLP C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1C[N@@H+](C)CCO1 ZINC000261971757 531104040 /nfs/dbraw/zinc/10/40/40/531104040.db2.gz QHMZPSSNZLOQJW-GJZGRUSLSA-N 2 2 375.300 1.522 20 30 GDEDLP C[NH+]=C(NCC[NH+]1CCSCC1)N[C@H]1CCN(c2ncccc2Cl)C1 ZINC000262005364 645120540 /nfs/dbraw/zinc/12/05/40/645120540.db2.gz VNDVZGHSKMCCCV-AWEZNQCLSA-N 2 2 382.965 1.528 20 30 GDEDLP Cc1cc(Br)cn2cc(CCNC(=[NH2+])N3CCO[C@H](C)C3)[nH+]c12 ZINC000262479294 645132163 /nfs/dbraw/zinc/13/21/63/645132163.db2.gz QYCBNLVKNFNGSJ-GFCCVEGCSA-N 2 2 380.290 1.983 20 30 GDEDLP CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3[nH+]ccc4[nH]cc(C#N)c43)C2)C1 ZINC001164720490 720275359 /nfs/dbraw/zinc/27/53/59/720275359.db2.gz AAFAWZAVCIBHGN-HXUWFJFHSA-N 2 2 382.468 1.099 20 30 GDEDLP CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3[nH+]ccc4[nH]cc(C#N)c43)C2)C1 ZINC001164720490 720275369 /nfs/dbraw/zinc/27/53/69/720275369.db2.gz AAFAWZAVCIBHGN-HXUWFJFHSA-N 2 2 382.468 1.099 20 30 GDEDLP C=CC[N@@H+](CC(=O)NC1CC[NH+](C(C)C)CC1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000735416854 598914838 /nfs/dbraw/zinc/91/48/38/598914838.db2.gz RSNCXKYQWDCJFM-UHFFFAOYSA-N 2 2 397.527 1.844 20 30 GDEDLP C=CC[N@H+](CC(=O)NC1CC[NH+](C(C)C)CC1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000735416854 598914840 /nfs/dbraw/zinc/91/48/40/598914840.db2.gz RSNCXKYQWDCJFM-UHFFFAOYSA-N 2 2 397.527 1.844 20 30 GDEDLP C[C@@H](NC(=[NH2+])NC[C@@H](O)C[NH+]1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054125 531166460 /nfs/dbraw/zinc/16/64/60/531166460.db2.gz AAXDRHZRIUAXAI-DGCLKSJQSA-N 2 2 375.300 1.652 20 30 GDEDLP C=CCC[C@@H](O)C[NH+]1CCN(c2c(-c3nn[nH]n3)c[nH+]c3ccccc32)CC1 ZINC000819734359 606746346 /nfs/dbraw/zinc/74/63/46/606746346.db2.gz NBAYZVCXFVNYCK-OAHLLOKOSA-N 2 2 379.468 1.864 20 30 GDEDLP Cc1[nH+]c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)ccc1CC#N ZINC001164715225 720198872 /nfs/dbraw/zinc/19/88/72/720198872.db2.gz JWHMCIGIVLDDGB-LJQANCHMSA-N 2 2 395.511 1.801 20 30 GDEDLP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000294974683 531512282 /nfs/dbraw/zinc/51/22/82/531512282.db2.gz KDVANWVWEZFUHG-LBPRGKRZSA-N 2 2 388.331 1.702 20 30 GDEDLP C#CC[N@H+](C)CCC[NH2+][C@@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000294974683 531512309 /nfs/dbraw/zinc/51/23/09/531512309.db2.gz KDVANWVWEZFUHG-LBPRGKRZSA-N 2 2 388.331 1.702 20 30 GDEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000097000109 530818910 /nfs/dbraw/zinc/81/89/10/530818910.db2.gz DYQOVKNKYNAWTL-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000097000109 530818911 /nfs/dbraw/zinc/81/89/11/530818911.db2.gz DYQOVKNKYNAWTL-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1C[N@H+](C)CCO1 ZINC000261971762 531104059 /nfs/dbraw/zinc/10/40/59/531104059.db2.gz QHMZPSSNZLOQJW-LSDHHAIUSA-N 2 2 375.300 1.522 20 30 GDEDLP C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1C[N@@H+](C)CCO1 ZINC000261971762 531104061 /nfs/dbraw/zinc/10/40/61/531104061.db2.gz QHMZPSSNZLOQJW-LSDHHAIUSA-N 2 2 375.300 1.522 20 30 GDEDLP Cc1cc(Br)cn2cc(CCNC(=[NH2+])N3CCO[C@@H](C)C3)[nH+]c12 ZINC000262479296 645132258 /nfs/dbraw/zinc/13/22/58/645132258.db2.gz QYCBNLVKNFNGSJ-LBPRGKRZSA-N 2 2 380.290 1.983 20 30 GDEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000097000102 530819222 /nfs/dbraw/zinc/81/92/22/530819222.db2.gz NNLZLNNNRXQKIV-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000097000102 530819227 /nfs/dbraw/zinc/81/92/27/530819227.db2.gz NNLZLNNNRXQKIV-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP C=CC[NH+]1CCC([NH2+]Cc2ccc(S(N)(=O)=O)c(Br)c2)CC1 ZINC000414344730 531440996 /nfs/dbraw/zinc/44/09/96/531440996.db2.gz ZREXIXHHNAJSCU-UHFFFAOYSA-N 2 2 388.331 1.837 20 30 GDEDLP CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3[nH+]ccc4[nH]cc(C#N)c43)CC2)C1 ZINC001164874424 721282482 /nfs/dbraw/zinc/28/24/82/721282482.db2.gz RODKTFOUDHTJEM-UHFFFAOYSA-N 2 2 396.495 1.442 20 30 GDEDLP CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3[nH+]ccc4[nH]cc(C#N)c43)CC2)C1 ZINC001164874424 721282491 /nfs/dbraw/zinc/28/24/91/721282491.db2.gz RODKTFOUDHTJEM-UHFFFAOYSA-N 2 2 396.495 1.442 20 30 GDEDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000597992851 531962806 /nfs/dbraw/zinc/96/28/06/531962806.db2.gz NZMSAFNRWINZIH-UHFFFAOYSA-N 2 2 397.317 1.699 20 30 GDEDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)COc1ccc(C#N)c(Br)c1 ZINC000597992851 531962813 /nfs/dbraw/zinc/96/28/13/531962813.db2.gz NZMSAFNRWINZIH-UHFFFAOYSA-N 2 2 397.317 1.699 20 30 GDEDLP N#Cc1ccc(Br)c(C[NH+]2CCC(O)(C[NH+]3CCOCC3)CC2)c1 ZINC000365192528 531625450 /nfs/dbraw/zinc/62/54/50/531625450.db2.gz QLKWMYPTANVSAB-UHFFFAOYSA-N 2 2 394.313 1.980 20 30 GDEDLP N#Cc1ccc(Br)c(C[NH2+][C@H]2CCN(CC[NH+]3CCOCC3)C2)c1 ZINC000921747480 656405169 /nfs/dbraw/zinc/40/51/69/656405169.db2.gz PEVVMYGJXJKBBY-KRWDZBQOSA-N 2 2 393.329 1.817 20 30 GDEDLP Cc1ccc(CC#N)c(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)[nH+]1 ZINC001164873869 721287109 /nfs/dbraw/zinc/28/71/09/721287109.db2.gz CFCYVRGQQIWOQP-UHFFFAOYSA-N 2 2 385.512 1.463 20 30 GDEDLP Cc1ccc(CC#N)c(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)[nH+]1 ZINC001164873869 721287118 /nfs/dbraw/zinc/28/71/18/721287118.db2.gz CFCYVRGQQIWOQP-UHFFFAOYSA-N 2 2 385.512 1.463 20 30 GDEDLP C[NH+]=C(NCC[NH+]1CCSCC1)N(C)Cc1cc(Br)cn1C ZINC000261860459 645118196 /nfs/dbraw/zinc/11/81/96/645118196.db2.gz ZGDWPGJVRDRCBG-UHFFFAOYSA-N 2 2 388.379 1.844 20 30 GDEDLP Cc1[nH+]c(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)ccc1CC#N ZINC001165001991 722238359 /nfs/dbraw/zinc/23/83/59/722238359.db2.gz QACZMNNGUMBIBB-UHFFFAOYSA-N 2 2 377.496 1.603 20 30 GDEDLP Cc1ccc(CC#N)c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)[nH+]1 ZINC001164715087 720198788 /nfs/dbraw/zinc/19/87/88/720198788.db2.gz JATVRBNCHFAVSR-IBGZPJMESA-N 2 2 395.511 1.801 20 30 GDEDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)COc1cccc(Br)c1C#N ZINC000597992481 531962832 /nfs/dbraw/zinc/96/28/32/531962832.db2.gz MIRCJWAXEMNYRS-UHFFFAOYSA-N 2 2 397.317 1.699 20 30 GDEDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)COc1cccc(Br)c1C#N ZINC000597992481 531962837 /nfs/dbraw/zinc/96/28/37/531962837.db2.gz MIRCJWAXEMNYRS-UHFFFAOYSA-N 2 2 397.317 1.699 20 30 GDEDLP CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3[nH+]ccc4[nH]cc(C#N)c43)C2)C1 ZINC001164720487 720276504 /nfs/dbraw/zinc/27/65/04/720276504.db2.gz AAFAWZAVCIBHGN-FQEVSTJZSA-N 2 2 382.468 1.099 20 30 GDEDLP CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3[nH+]ccc4[nH]cc(C#N)c43)C2)C1 ZINC001164720487 720276514 /nfs/dbraw/zinc/27/65/14/720276514.db2.gz AAFAWZAVCIBHGN-FQEVSTJZSA-N 2 2 382.468 1.099 20 30 GDEDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883117237 657273352 /nfs/dbraw/zinc/27/33/52/657273352.db2.gz UURVXJDPNKFYRR-UHFFFAOYSA-N 2 2 383.294 1.721 20 30 GDEDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883117237 657273355 /nfs/dbraw/zinc/27/33/55/657273355.db2.gz UURVXJDPNKFYRR-UHFFFAOYSA-N 2 2 383.294 1.721 20 30 GDEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000183518174 530815974 /nfs/dbraw/zinc/81/59/74/530815974.db2.gz GCPQOONBNJIAFN-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000183518174 530815978 /nfs/dbraw/zinc/81/59/78/530815978.db2.gz GCPQOONBNJIAFN-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP C[NH+](C)CCNC(=O)c1noc2c1CN(c1[nH+]ccc3[nH]cc(C#N)c31)CC2 ZINC001164752314 720961949 /nfs/dbraw/zinc/96/19/49/720961949.db2.gz WDTWBPLOFLDYPZ-UHFFFAOYSA-N 2 2 379.424 1.277 20 30 GDEDLP C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1C[N@H+](C)CCO1 ZINC000261971760 531104365 /nfs/dbraw/zinc/10/43/65/531104365.db2.gz QHMZPSSNZLOQJW-HUUCEWRRSA-N 2 2 375.300 1.522 20 30 GDEDLP C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000261971760 531104366 /nfs/dbraw/zinc/10/43/66/531104366.db2.gz QHMZPSSNZLOQJW-HUUCEWRRSA-N 2 2 375.300 1.522 20 30 GDEDLP N#Cc1ccc(Br)c(C[NH2+][C@@H]2CCN(CC[NH+]3CCOCC3)C2)c1 ZINC000921747481 656405518 /nfs/dbraw/zinc/40/55/18/656405518.db2.gz PEVVMYGJXJKBBY-QGZVFWFLSA-N 2 2 393.329 1.817 20 30 GDEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1cccc(Cl)c1C#N ZINC000181061910 530777709 /nfs/dbraw/zinc/77/77/09/530777709.db2.gz SNJMFPJLHSIDHC-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1cccc(Cl)c1C#N ZINC000181061910 530777711 /nfs/dbraw/zinc/77/77/11/530777711.db2.gz SNJMFPJLHSIDHC-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP C[NH+]=C(NCc1c[nH+]c(N(C)C)n1C)N(C)Cc1cc(Br)cn1C ZINC000261860436 531100470 /nfs/dbraw/zinc/10/04/70/531100470.db2.gz ZFUAVVKHTYEWCP-UHFFFAOYSA-N 2 2 396.337 1.795 20 30 GDEDLP C[NH+](C)CCNC(=O)c1noc2c1CN(c1[nH+]ccc3ccc(C#N)cc31)CC2 ZINC001164748627 720952424 /nfs/dbraw/zinc/95/24/24/720952424.db2.gz BHLXFAOQSUDMMY-UHFFFAOYSA-N 2 2 390.447 1.949 20 30 GDEDLP Cc1[nH+]c(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)ccc1CC#N ZINC001164877663 721286130 /nfs/dbraw/zinc/28/61/30/721286130.db2.gz NTGGIBGUBSSOCF-UHFFFAOYSA-N 2 2 385.512 1.463 20 30 GDEDLP Cc1[nH+]c(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)ccc1CC#N ZINC001164877663 721286135 /nfs/dbraw/zinc/28/61/35/721286135.db2.gz NTGGIBGUBSSOCF-UHFFFAOYSA-N 2 2 385.512 1.463 20 30 GDEDLP C=CCOCc1nn(C)c2c1CN(c1cccc(N3CC[NH+](C)CC3)[nH+]1)CC2 ZINC001164783198 721446294 /nfs/dbraw/zinc/44/62/94/721446294.db2.gz NRODNPKOVBOUAK-UHFFFAOYSA-N 2 2 382.512 1.832 20 30 GDEDLP C=CCC[C@H](O)C[NH+]1CCN(c2c(-c3nn[nH]n3)c[nH+]c3ccccc32)CC1 ZINC000819734358 606746476 /nfs/dbraw/zinc/74/64/76/606746476.db2.gz NBAYZVCXFVNYCK-HNNXBMFYSA-N 2 2 379.468 1.864 20 30 GDEDLP Cc1c[nH+]c2n1CCN(C)C21CCN(c2ncc3c(c2C#N)CCC[NH2+]C3)CC1 ZINC001164917045 721812122 /nfs/dbraw/zinc/81/21/22/721812122.db2.gz JZUYLOWNNSRSMS-UHFFFAOYSA-N 2 2 391.523 1.935 20 30 GDEDLP N#Cc1ccc(Br)c(C[NH2+]CCC[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000921690681 660323313 /nfs/dbraw/zinc/32/33/13/660323313.db2.gz PNIJKLQRJLUSBE-AWEZNQCLSA-N 2 2 379.302 1.998 20 30 GDEDLP N#Cc1ccc(Br)c(C[NH2+]CCC[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000921690681 660323316 /nfs/dbraw/zinc/32/33/16/660323316.db2.gz PNIJKLQRJLUSBE-AWEZNQCLSA-N 2 2 379.302 1.998 20 30 GDEDLP C#CCNC(=O)CC[N@@H+](CCn1cc[nH+]c1)Cc1ccc(Br)o1 ZINC000815116614 655288303 /nfs/dbraw/zinc/28/83/03/655288303.db2.gz WWYCCCOJCJKLIE-UHFFFAOYSA-N 2 2 379.258 1.880 20 30 GDEDLP C#CCNC(=O)CC[N@H+](CCn1cc[nH+]c1)Cc1ccc(Br)o1 ZINC000815116614 655288306 /nfs/dbraw/zinc/28/83/06/655288306.db2.gz WWYCCCOJCJKLIE-UHFFFAOYSA-N 2 2 379.258 1.880 20 30 GDEDLP C#CC[N@@H+](C)CCC[NH2+][C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000294974679 531512109 /nfs/dbraw/zinc/51/21/09/531512109.db2.gz KDVANWVWEZFUHG-GFCCVEGCSA-N 2 2 388.331 1.702 20 30 GDEDLP C#CC[N@H+](C)CCC[NH2+][C@H](C)c1ccc(Br)c(S(N)(=O)=O)c1 ZINC000294974679 531512112 /nfs/dbraw/zinc/51/21/12/531512112.db2.gz KDVANWVWEZFUHG-GFCCVEGCSA-N 2 2 388.331 1.702 20 30 GDEDLP Cc1ccc(CC#N)c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)[nH+]1 ZINC001164715092 720199013 /nfs/dbraw/zinc/19/90/13/720199013.db2.gz JATVRBNCHFAVSR-LJQANCHMSA-N 2 2 395.511 1.801 20 30 GDEDLP C[NH+]1CCN(c2ncnc3c2CCN(c2[nH+]ccc4[nH]cc(C#N)c42)CC3)CC1 ZINC001165002180 722236711 /nfs/dbraw/zinc/23/67/11/722236711.db2.gz QAYPXCCLRDCLRY-UHFFFAOYSA-N 2 2 388.479 1.582 20 30 GDEDLP C[C@H](NC(=[NH2+])NC[C@@H](O)C[NH+]1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054128 531166444 /nfs/dbraw/zinc/16/64/44/531166444.db2.gz AAXDRHZRIUAXAI-WCQYABFASA-N 2 2 375.300 1.652 20 30 GDEDLP CC[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N(C)Cc1cc(Br)cn1C ZINC000159467195 530544030 /nfs/dbraw/zinc/54/40/30/530544030.db2.gz XPKWXOVQDZSFAW-OAHLLOKOSA-N 2 2 386.338 1.516 20 30 GDEDLP CC[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N(C)Cc1cc(Br)cn1C ZINC000159467195 530544034 /nfs/dbraw/zinc/54/40/34/530544034.db2.gz XPKWXOVQDZSFAW-OAHLLOKOSA-N 2 2 386.338 1.516 20 30 GDEDLP CC[NH+]=C(NC[C@H]1C[N@H+](C)CCO1)N(C)Cc1cc(Br)cn1C ZINC000159467341 530544149 /nfs/dbraw/zinc/54/41/49/530544149.db2.gz XPKWXOVQDZSFAW-HNNXBMFYSA-N 2 2 386.338 1.516 20 30 GDEDLP CC[NH+]=C(NC[C@H]1C[N@@H+](C)CCO1)N(C)Cc1cc(Br)cn1C ZINC000159467341 530544150 /nfs/dbraw/zinc/54/41/50/530544150.db2.gz XPKWXOVQDZSFAW-HNNXBMFYSA-N 2 2 386.338 1.516 20 30 GDEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000186368752 530855665 /nfs/dbraw/zinc/85/56/65/530855665.db2.gz NEZUIWLKEINSCH-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000186368752 530855670 /nfs/dbraw/zinc/85/56/70/530855670.db2.gz NEZUIWLKEINSCH-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000181063048 530777691 /nfs/dbraw/zinc/77/76/91/530777691.db2.gz DYPNXPWJLXFBEG-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000181063048 530777693 /nfs/dbraw/zinc/77/76/93/530777693.db2.gz DYPNXPWJLXFBEG-UHFFFAOYSA-N 2 2 384.933 1.858 20 30 GDEDLP C[C@@H](NC(=[NH2+])NC[C@H](O)C[NH+]1CCOCC1)c1ccc(Cl)cc1Cl ZINC000264054131 531166570 /nfs/dbraw/zinc/16/65/70/531166570.db2.gz AAXDRHZRIUAXAI-YPMHNXCESA-N 2 2 375.300 1.652 20 30 GDEDLP CCSc1nnc(NC(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)s1 ZINC000328598277 645272137 /nfs/dbraw/zinc/27/21/37/645272137.db2.gz BBCBXZXVTNHQJG-UHFFFAOYSA-N 2 2 384.575 2.535 20 30 GDEDLP Cc1ccc(CC#N)c(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)[nH+]1 ZINC001165001468 722238037 /nfs/dbraw/zinc/23/80/37/722238037.db2.gz FYQDEDMHYBMNNX-UHFFFAOYSA-N 2 2 377.496 1.603 20 30 GDEDLP C#CCOc1ccc(Br)cc1C[NH2+]CCC[N@H+]1CCC[C@H]1C(N)=O ZINC000858224969 655746039 /nfs/dbraw/zinc/74/60/39/655746039.db2.gz YPKHNCVIQXUOQI-INIZCTEOSA-N 2 2 394.313 1.891 20 30 GDEDLP C#CCOc1ccc(Br)cc1C[NH2+]CCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000858224969 655746042 /nfs/dbraw/zinc/74/60/42/655746042.db2.gz YPKHNCVIQXUOQI-INIZCTEOSA-N 2 2 394.313 1.891 20 30 GDEDLP C=CCS(=O)(=O)CC[NH2+]Cc1ccc(C[NH+](C)C)c2c1OC(F)(F)O2 ZINC000894436205 658557675 /nfs/dbraw/zinc/55/76/75/658557675.db2.gz FOIJQTSNCFOKEO-UHFFFAOYSA-N 2 2 376.425 1.760 20 30 GDEDLP CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001165009049 721694680 /nfs/dbraw/zinc/69/46/80/721694680.db2.gz NJGQVTYICHXIBO-UHFFFAOYSA-N 2 2 394.527 1.831 20 30 GDEDLP CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001165009049 721694689 /nfs/dbraw/zinc/69/46/89/721694689.db2.gz NJGQVTYICHXIBO-UHFFFAOYSA-N 2 2 394.527 1.831 20 30 GDEDLP N#Cc1ccc(C[NH+]2CCC(O)(C[NH+]3CCOCC3)CC2)c(Br)c1 ZINC000374803249 532137374 /nfs/dbraw/zinc/13/73/74/532137374.db2.gz ZDZRHKWHIBPPAL-UHFFFAOYSA-N 2 2 394.313 1.980 20 30 GDEDLP