smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](C[C@H](O)c1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178001119 174167088 /nfs/dbraw/zinc/16/70/88/174167088.db2.gz DQTIUMKHMBWDMK-FQEVSTJZSA-N 2 2 353.470 1.885 10 30 FDEELP C[N@@H+](C[C@H](O)c1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178001119 174167089 /nfs/dbraw/zinc/16/70/89/174167089.db2.gz DQTIUMKHMBWDMK-FQEVSTJZSA-N 2 2 353.470 1.885 10 30 FDEELP C=CC[NH+](CC=C)[C@H](CNC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1)C(C)C ZINC000173813715 524463180 /nfs/dbraw/zinc/46/31/80/524463180.db2.gz OKNVZFYWQJEZMP-RTBURBONSA-N 2 2 364.534 1.801 10 30 FDEELP C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195272340 537384565 /nfs/dbraw/zinc/38/45/65/537384565.db2.gz MATSDXINJMIBJB-DOTOQJQBSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195272340 537384572 /nfs/dbraw/zinc/38/45/72/537384572.db2.gz MATSDXINJMIBJB-DOTOQJQBSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195272340 537384578 /nfs/dbraw/zinc/38/45/78/537384578.db2.gz MATSDXINJMIBJB-DOTOQJQBSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195272340 537384584 /nfs/dbraw/zinc/38/45/84/537384584.db2.gz MATSDXINJMIBJB-DOTOQJQBSA-N 2 2 359.474 1.236 10 30 FDEELP Cc1cc(N2CC[C@@H]([N@H+](C)Cc3cc(=O)[nH]c(N)n3)C2)c(C#N)c(C)[nH+]1 ZINC000328624828 571138264 /nfs/dbraw/zinc/13/82/64/571138264.db2.gz CQIKQILSEXCLQO-CQSZACIVSA-N 2 2 353.430 1.359 10 30 FDEELP Cc1cc(N2CC[C@@H]([N@@H+](C)Cc3cc(=O)[nH]c(N)n3)C2)c(C#N)c(C)[nH+]1 ZINC000328624828 571138265 /nfs/dbraw/zinc/13/82/65/571138265.db2.gz CQIKQILSEXCLQO-CQSZACIVSA-N 2 2 353.430 1.359 10 30 FDEELP CC[NH+]=C(NCC[NH+]1CCSCC1)N[C@H]1CCCn2nc(C)nc21 ZINC000262758584 672842995 /nfs/dbraw/zinc/84/29/95/672842995.db2.gz CMMOBIIURKFGCH-AWEZNQCLSA-N 2 2 351.524 1.025 10 30 FDEELP Cn1cc(C[NH2+]C[C@@H](O)C[NH+]2CCCCC2)c(-c2ccc(C#N)cc2)n1 ZINC000180115724 258362397 /nfs/dbraw/zinc/36/23/97/258362397.db2.gz IOPZUTPONYJZFT-LJQANCHMSA-N 2 2 353.470 1.895 10 30 FDEELP C=CCN(CC=C)C(=O)[C@H](C)[NH2+]C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303807 525864988 /nfs/dbraw/zinc/86/49/88/525864988.db2.gz QNEUWSUVCSYIDX-HOTGVXAUSA-N 2 2 358.490 1.666 10 30 FDEELP C[NH+]=C(NCC1CCC(C(F)(F)F)CC1)NC[C@@H]1C[N@H+](C)CCO1 ZINC000262523770 672803266 /nfs/dbraw/zinc/80/32/66/672803266.db2.gz OFXJAVSBTTYVOJ-JXQTWKCFSA-N 2 2 350.429 1.851 10 30 FDEELP C[NH+]=C(NCC1CCC(C(F)(F)F)CC1)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000262523770 672803274 /nfs/dbraw/zinc/80/32/74/672803274.db2.gz OFXJAVSBTTYVOJ-JXQTWKCFSA-N 2 2 350.429 1.851 10 30 FDEELP COc1ccc(C[NH+]2CCN(C[C@H]3C[N@@H+](C(C)C)CCO3)CC2)cc1C#N ZINC000135051131 173337848 /nfs/dbraw/zinc/33/78/48/173337848.db2.gz FPYZROZFZXDBBV-FQEVSTJZSA-N 2 2 372.513 1.794 10 30 FDEELP COc1ccc(C[NH+]2CCN(C[C@H]3C[N@H+](C(C)C)CCO3)CC2)cc1C#N ZINC000135051131 173337850 /nfs/dbraw/zinc/33/78/50/173337850.db2.gz FPYZROZFZXDBBV-FQEVSTJZSA-N 2 2 372.513 1.794 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@@H+]([C@H](C)C(=O)N(C)CCC#N)C1 ZINC000248648626 537201279 /nfs/dbraw/zinc/20/12/79/537201279.db2.gz JUFCYWFYTZKBQR-HZPDHXFCSA-N 2 2 363.531 1.966 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@H+]([C@H](C)C(=O)N(C)CCC#N)C1 ZINC000248648626 537201280 /nfs/dbraw/zinc/20/12/80/537201280.db2.gz JUFCYWFYTZKBQR-HZPDHXFCSA-N 2 2 363.531 1.966 10 30 FDEELP Cc1ncsc1C[N@@H+](C)C[C@H]1CC[NH+]([C@H](C)C(=O)N(C)CCC#N)C1 ZINC000248648626 537201282 /nfs/dbraw/zinc/20/12/82/537201282.db2.gz JUFCYWFYTZKBQR-HZPDHXFCSA-N 2 2 363.531 1.966 10 30 FDEELP Cc1ncsc1C[N@H+](C)C[C@H]1CC[NH+]([C@H](C)C(=O)N(C)CCC#N)C1 ZINC000248648626 537201283 /nfs/dbraw/zinc/20/12/83/537201283.db2.gz JUFCYWFYTZKBQR-HZPDHXFCSA-N 2 2 363.531 1.966 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@H+](C)CCO1)NCC1(c2cccc(Cl)c2)CC1 ZINC000262497157 672799424 /nfs/dbraw/zinc/79/94/24/672799424.db2.gz KDOFPKZHXHCRCU-INIZCTEOSA-N 2 2 350.894 1.867 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@@H+](C)CCO1)NCC1(c2cccc(Cl)c2)CC1 ZINC000262497157 672799426 /nfs/dbraw/zinc/79/94/26/672799426.db2.gz KDOFPKZHXHCRCU-INIZCTEOSA-N 2 2 350.894 1.867 10 30 FDEELP C[N@@H+]1CCO[C@H](CNC(=O)N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800011 172386729 /nfs/dbraw/zinc/38/67/29/172386729.db2.gz FLDVYYKLCDGKKX-LJQANCHMSA-N 2 2 371.485 1.106 10 30 FDEELP C[N@H+]1CCO[C@H](CNC(=O)N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800011 172386732 /nfs/dbraw/zinc/38/67/32/172386732.db2.gz FLDVYYKLCDGKKX-LJQANCHMSA-N 2 2 371.485 1.106 10 30 FDEELP C[NH+]1CCO[C@H](CNC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800011 172386734 /nfs/dbraw/zinc/38/67/34/172386734.db2.gz FLDVYYKLCDGKKX-LJQANCHMSA-N 2 2 371.485 1.106 10 30 FDEELP C[NH+]1CCO[C@H](CNC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800011 172386737 /nfs/dbraw/zinc/38/67/37/172386737.db2.gz FLDVYYKLCDGKKX-LJQANCHMSA-N 2 2 371.485 1.106 10 30 FDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195284431 537389333 /nfs/dbraw/zinc/38/93/33/537389333.db2.gz XPUDMDSKCYVTCL-PKOBYXMFSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195284431 537389339 /nfs/dbraw/zinc/38/93/39/537389339.db2.gz XPUDMDSKCYVTCL-PKOBYXMFSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@@H](C)C#N)C(=O)C[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195284431 537389350 /nfs/dbraw/zinc/38/93/50/537389350.db2.gz XPUDMDSKCYVTCL-PKOBYXMFSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@@H](C)C#N)C(=O)C[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195284431 537389356 /nfs/dbraw/zinc/38/93/56/537389356.db2.gz XPUDMDSKCYVTCL-PKOBYXMFSA-N 2 2 357.502 1.843 10 30 FDEELP C[N@H+](CC(=O)Nc1cccc(C#N)c1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130615 525624825 /nfs/dbraw/zinc/62/48/25/525624825.db2.gz VWNHZEDTBWCHQK-UHFFFAOYSA-N 2 2 366.469 1.790 10 30 FDEELP C[N@@H+](CC(=O)Nc1cccc(C#N)c1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130615 525624835 /nfs/dbraw/zinc/62/48/35/525624835.db2.gz VWNHZEDTBWCHQK-UHFFFAOYSA-N 2 2 366.469 1.790 10 30 FDEELP NC(=O)c1[nH]cnc1NC(Nc1ccccc1)=[NH+]CCC[NH+]1CCOCC1 ZINC000033431774 519587036 /nfs/dbraw/zinc/58/70/36/519587036.db2.gz OYKOUZARQMVQBZ-UHFFFAOYSA-N 2 2 371.445 1.111 10 30 FDEELP C[NH+]=C(NCC[N@@H+]1CCc2sccc2C1)NCc1nnc2ccccn21 ZINC000263248098 537000602 /nfs/dbraw/zinc/00/06/02/537000602.db2.gz NQKVIWGHWQGSKU-UHFFFAOYSA-N 2 2 369.498 1.514 10 30 FDEELP C[NH+]=C(NCC[N@H+]1CCc2sccc2C1)NCc1nnc2ccccn21 ZINC000263248098 537000606 /nfs/dbraw/zinc/00/06/06/537000606.db2.gz NQKVIWGHWQGSKU-UHFFFAOYSA-N 2 2 369.498 1.514 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@H+](C)CCO1)N(C)Cc1ccccc1Br ZINC000114082092 671648820 /nfs/dbraw/zinc/64/88/20/671648820.db2.gz VBRADPUHZPKILI-AWEZNQCLSA-N 2 2 369.307 1.787 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@@H+](C)CCO1)N(C)Cc1ccccc1Br ZINC000114082092 671648822 /nfs/dbraw/zinc/64/88/22/671648822.db2.gz VBRADPUHZPKILI-AWEZNQCLSA-N 2 2 369.307 1.787 10 30 FDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)c(F)c3)CC2)C1 ZINC000192002289 178082252 /nfs/dbraw/zinc/08/22/52/178082252.db2.gz OSLQKPGPONHNNV-LJQANCHMSA-N 2 2 360.477 1.924 10 30 FDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)c(F)c3)CC2)C1 ZINC000192002289 178082255 /nfs/dbraw/zinc/08/22/55/178082255.db2.gz OSLQKPGPONHNNV-LJQANCHMSA-N 2 2 360.477 1.924 10 30 FDEELP C#CC[NH+]1CCC(C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)CC1 ZINC000109645350 526149532 /nfs/dbraw/zinc/14/95/32/526149532.db2.gz PVRJCBUSXXATII-FQEVSTJZSA-N 2 2 355.482 1.209 10 30 FDEELP C#CC[NH+]1CCC(C(=O)N2CCC[N@@H+](Cc3cnn(CCC)c3)CC2)CC1 ZINC000109665296 526161942 /nfs/dbraw/zinc/16/19/42/526161942.db2.gz HPUHIYWIPCSJHS-UHFFFAOYSA-N 2 2 371.529 1.673 10 30 FDEELP C#CC[NH+]1CCC(C(=O)N2CCC[N@H+](Cc3cnn(CCC)c3)CC2)CC1 ZINC000109665296 526161945 /nfs/dbraw/zinc/16/19/45/526161945.db2.gz HPUHIYWIPCSJHS-UHFFFAOYSA-N 2 2 371.529 1.673 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@H+](C)CCO1)N(C)Cc1ccc(Br)cc1 ZINC000114085393 671648732 /nfs/dbraw/zinc/64/87/32/671648732.db2.gz LZLCJEZGSMPNMT-HNNXBMFYSA-N 2 2 369.307 1.787 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@@H+](C)CCO1)N(C)Cc1ccc(Br)cc1 ZINC000114085393 671648735 /nfs/dbraw/zinc/64/87/35/671648735.db2.gz LZLCJEZGSMPNMT-HNNXBMFYSA-N 2 2 369.307 1.787 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000114061703 671648768 /nfs/dbraw/zinc/64/87/68/671648768.db2.gz PPJWDWAOZIQDAZ-QGZVFWFLSA-N 2 2 365.909 1.368 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000114061703 671648771 /nfs/dbraw/zinc/64/87/71/671648771.db2.gz PPJWDWAOZIQDAZ-QGZVFWFLSA-N 2 2 365.909 1.368 10 30 FDEELP C=CCN(CC=C)C(=O)[C@@H](C)[NH2+]C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303811 525863743 /nfs/dbraw/zinc/86/37/43/525863743.db2.gz QNEUWSUVCSYIDX-CVEARBPZSA-N 2 2 358.490 1.666 10 30 FDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CC#Cc3ccc(F)cc3)CC2)C1 ZINC000159932452 524770849 /nfs/dbraw/zinc/77/08/49/524770849.db2.gz OJTYVGWLCNDQBZ-OAQYLSRUSA-N 2 2 359.489 1.904 10 30 FDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CC#Cc3ccc(F)cc3)CC2)C1 ZINC000159932452 524770861 /nfs/dbraw/zinc/77/08/61/524770861.db2.gz OJTYVGWLCNDQBZ-OAQYLSRUSA-N 2 2 359.489 1.904 10 30 FDEELP Cc1cccc(NC[C@H]2CC[N@H+](CC(=O)N(CCC#N)CCC#N)C2)[nH+]1 ZINC000171648669 526061078 /nfs/dbraw/zinc/06/10/78/526061078.db2.gz CKBDLODXRSETAK-QGZVFWFLSA-N 2 2 354.458 1.780 10 30 FDEELP Cc1cccc(NC[C@H]2CC[N@@H+](CC(=O)N(CCC#N)CCC#N)C2)[nH+]1 ZINC000171648669 526061088 /nfs/dbraw/zinc/06/10/88/526061088.db2.gz CKBDLODXRSETAK-QGZVFWFLSA-N 2 2 354.458 1.780 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N(C)Cc1ccccc1Br ZINC000114082091 671648795 /nfs/dbraw/zinc/64/87/95/671648795.db2.gz VBRADPUHZPKILI-CQSZACIVSA-N 2 2 369.307 1.787 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N(C)Cc1ccccc1Br ZINC000114082091 671648796 /nfs/dbraw/zinc/64/87/96/671648796.db2.gz VBRADPUHZPKILI-CQSZACIVSA-N 2 2 369.307 1.787 10 30 FDEELP C[N@@H+]1CCO[C@@H](CNC(=O)N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800015 172387091 /nfs/dbraw/zinc/38/70/91/172387091.db2.gz FLDVYYKLCDGKKX-IBGZPJMESA-N 2 2 371.485 1.106 10 30 FDEELP C[N@H+]1CCO[C@@H](CNC(=O)N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800015 172387093 /nfs/dbraw/zinc/38/70/93/172387093.db2.gz FLDVYYKLCDGKKX-IBGZPJMESA-N 2 2 371.485 1.106 10 30 FDEELP C[NH+]1CCO[C@@H](CNC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800015 172387096 /nfs/dbraw/zinc/38/70/96/172387096.db2.gz FLDVYYKLCDGKKX-IBGZPJMESA-N 2 2 371.485 1.106 10 30 FDEELP C[NH+]1CCO[C@@H](CNC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000104800015 172387098 /nfs/dbraw/zinc/38/70/98/172387098.db2.gz FLDVYYKLCDGKKX-IBGZPJMESA-N 2 2 371.485 1.106 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195284447 537389232 /nfs/dbraw/zinc/38/92/32/537389232.db2.gz XPUDMDSKCYVTCL-IEBWSBKVSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195284447 537389239 /nfs/dbraw/zinc/38/92/39/537389239.db2.gz XPUDMDSKCYVTCL-IEBWSBKVSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195284447 537389249 /nfs/dbraw/zinc/38/92/49/537389249.db2.gz XPUDMDSKCYVTCL-IEBWSBKVSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195284447 537389256 /nfs/dbraw/zinc/38/92/56/537389256.db2.gz XPUDMDSKCYVTCL-IEBWSBKVSA-N 2 2 357.502 1.843 10 30 FDEELP C[NH+]=C(NCC1CCC(C(F)(F)F)CC1)NC[C@H]1C[N@H+](C)CCO1 ZINC000262523771 672803192 /nfs/dbraw/zinc/80/31/92/672803192.db2.gz OFXJAVSBTTYVOJ-RUXDESIVSA-N 2 2 350.429 1.851 10 30 FDEELP C[NH+]=C(NCC1CCC(C(F)(F)F)CC1)NC[C@H]1C[N@@H+](C)CCO1 ZINC000262523771 672803199 /nfs/dbraw/zinc/80/31/99/672803199.db2.gz OFXJAVSBTTYVOJ-RUXDESIVSA-N 2 2 350.429 1.851 10 30 FDEELP C=CC[NH+]1CCC(NC(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)CC1 ZINC000172134988 524129217 /nfs/dbraw/zinc/12/92/17/524129217.db2.gz ZLWVPCJZNNNPPJ-HXUWFJFHSA-N 2 2 372.513 1.698 10 30 FDEELP C=C(C)CN(CC)C(=O)[C@H](C)[NH2+]C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303802 525864515 /nfs/dbraw/zinc/86/45/15/525864515.db2.gz ZNWITGUAWRQQNJ-JKSUJKDBSA-N 2 2 360.506 1.890 10 30 FDEELP C[N@@H+]1CCO[C@@H](CNC(=[NH2+])N2CCN(c3ccc(Cl)cc3)CC2)C1 ZINC000262015342 672712202 /nfs/dbraw/zinc/71/22/02/672712202.db2.gz VWWSXRDDGFTGJK-INIZCTEOSA-N 2 2 351.882 1.107 10 30 FDEELP C[N@H+]1CCO[C@@H](CNC(=[NH2+])N2CCN(c3ccc(Cl)cc3)CC2)C1 ZINC000262015342 672712206 /nfs/dbraw/zinc/71/22/06/672712206.db2.gz VWWSXRDDGFTGJK-INIZCTEOSA-N 2 2 351.882 1.107 10 30 FDEELP CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000262434710 672788864 /nfs/dbraw/zinc/78/88/64/672788864.db2.gz SYGQOJHDGWFQQU-OWCLPIDISA-N 2 2 358.552 1.093 10 30 FDEELP CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000262434710 672788867 /nfs/dbraw/zinc/78/88/67/672788867.db2.gz SYGQOJHDGWFQQU-OWCLPIDISA-N 2 2 358.552 1.093 10 30 FDEELP COC(=O)[C@H](c1cccc(C#N)c1)[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000177055326 174104277 /nfs/dbraw/zinc/10/42/77/174104277.db2.gz ITIJJTYAVIMBEO-BEFAXECRSA-N 2 2 359.470 1.797 10 30 FDEELP COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000177055326 174104278 /nfs/dbraw/zinc/10/42/78/174104278.db2.gz ITIJJTYAVIMBEO-BEFAXECRSA-N 2 2 359.470 1.797 10 30 FDEELP CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130946 525623078 /nfs/dbraw/zinc/62/30/78/525623078.db2.gz CGDHRLZLLWBCEF-IBGZPJMESA-N 2 2 360.506 1.334 10 30 FDEELP CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130946 525623088 /nfs/dbraw/zinc/62/30/88/525623088.db2.gz CGDHRLZLLWBCEF-IBGZPJMESA-N 2 2 360.506 1.334 10 30 FDEELP C=CC[NH+]1CCC(NC(=O)NC[C@H]2CCCN2c2cc(NC)[nH+]cn2)CC1 ZINC000174776362 524735106 /nfs/dbraw/zinc/73/51/06/524735106.db2.gz PFTXKCSTHPOVFU-MRXNPFEDSA-N 2 2 373.505 1.437 10 30 FDEELP C=CC[NH+]1CCC(NC(=O)NC[C@H]2CCCN2c2cc(NC)nc[nH+]2)CC1 ZINC000174776362 524735117 /nfs/dbraw/zinc/73/51/17/524735117.db2.gz PFTXKCSTHPOVFU-MRXNPFEDSA-N 2 2 373.505 1.437 10 30 FDEELP COc1ccc(C#N)cc1C[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000159933711 524771954 /nfs/dbraw/zinc/77/19/54/524771954.db2.gz HUBGZPYUYRKQRZ-HXUWFJFHSA-N 2 2 372.513 1.794 10 30 FDEELP COc1ccc(C#N)cc1C[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000159933711 524771961 /nfs/dbraw/zinc/77/19/61/524771961.db2.gz HUBGZPYUYRKQRZ-HXUWFJFHSA-N 2 2 372.513 1.794 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@@H+]([C@@H](C)C(=O)N(C)CCC#N)C1 ZINC000195266609 537383625 /nfs/dbraw/zinc/38/36/25/537383625.db2.gz JUFCYWFYTZKBQR-HOTGVXAUSA-N 2 2 363.531 1.966 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@H+]([C@@H](C)C(=O)N(C)CCC#N)C1 ZINC000195266609 537383635 /nfs/dbraw/zinc/38/36/35/537383635.db2.gz JUFCYWFYTZKBQR-HOTGVXAUSA-N 2 2 363.531 1.966 10 30 FDEELP Cc1ncsc1C[N@@H+](C)C[C@@H]1CC[NH+]([C@@H](C)C(=O)N(C)CCC#N)C1 ZINC000195266609 537383646 /nfs/dbraw/zinc/38/36/46/537383646.db2.gz JUFCYWFYTZKBQR-HOTGVXAUSA-N 2 2 363.531 1.966 10 30 FDEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195268902 537384127 /nfs/dbraw/zinc/38/41/27/537384127.db2.gz OXJBHIXDEBFNDE-AWEZNQCLSA-N 2 2 365.503 1.217 10 30 FDEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000195268902 537384131 /nfs/dbraw/zinc/38/41/31/537384131.db2.gz OXJBHIXDEBFNDE-AWEZNQCLSA-N 2 2 365.503 1.217 10 30 FDEELP C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195268902 537384137 /nfs/dbraw/zinc/38/41/37/537384137.db2.gz OXJBHIXDEBFNDE-AWEZNQCLSA-N 2 2 365.503 1.217 10 30 FDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](C[C@@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000246068657 178397997 /nfs/dbraw/zinc/39/79/97/178397997.db2.gz RXIDYLWQVLSYNE-LEWJYISDSA-N 2 2 372.513 1.318 10 30 FDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](C[C@@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000246068657 178397999 /nfs/dbraw/zinc/39/79/99/178397999.db2.gz RXIDYLWQVLSYNE-LEWJYISDSA-N 2 2 372.513 1.318 10 30 FDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)cc3F)CC2)C1 ZINC000106122250 525618757 /nfs/dbraw/zinc/61/87/57/525618757.db2.gz XUXJOXQXSMMNAQ-LJQANCHMSA-N 2 2 360.477 1.924 10 30 FDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](Cc3ccc(C#N)cc3F)CC2)C1 ZINC000106122250 525618760 /nfs/dbraw/zinc/61/87/60/525618760.db2.gz XUXJOXQXSMMNAQ-LJQANCHMSA-N 2 2 360.477 1.924 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000106128828 525621156 /nfs/dbraw/zinc/62/11/56/525621156.db2.gz VUCUGJHUYPAFIF-QGZVFWFLSA-N 2 2 360.506 1.287 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1 ZINC000106128828 525621163 /nfs/dbraw/zinc/62/11/63/525621163.db2.gz VUCUGJHUYPAFIF-QGZVFWFLSA-N 2 2 360.506 1.287 10 30 FDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCOc3ccccc3C#N)CC2)C1 ZINC000106120424 525613739 /nfs/dbraw/zinc/61/37/39/525613739.db2.gz GPOLDKQRDPSGOF-HXUWFJFHSA-N 2 2 372.513 1.664 10 30 FDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CCOc3ccccc3C#N)CC2)C1 ZINC000106120424 525613746 /nfs/dbraw/zinc/61/37/46/525613746.db2.gz GPOLDKQRDPSGOF-HXUWFJFHSA-N 2 2 372.513 1.664 10 30 FDEELP C=C(C)CN(CC)C(=O)[C@H](C)[NH2+]C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303797 525863414 /nfs/dbraw/zinc/86/34/14/525863414.db2.gz ZNWITGUAWRQQNJ-HOTGVXAUSA-N 2 2 360.506 1.890 10 30 FDEELP COc1cc(C#N)ccc1C[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000120866987 526204650 /nfs/dbraw/zinc/20/46/50/526204650.db2.gz LCHQLXUVGRVKMM-FQEVSTJZSA-N 2 2 372.513 1.794 10 30 FDEELP COc1cc(C#N)ccc1C[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000120866987 526204656 /nfs/dbraw/zinc/20/46/56/526204656.db2.gz LCHQLXUVGRVKMM-FQEVSTJZSA-N 2 2 372.513 1.794 10 30 FDEELP C=C(C)CN(CC)C(=O)[C@@H](C)[NH2+]C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303800 525865136 /nfs/dbraw/zinc/86/51/36/525865136.db2.gz ZNWITGUAWRQQNJ-HZPDHXFCSA-N 2 2 360.506 1.890 10 30 FDEELP C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000248650346 537201435 /nfs/dbraw/zinc/20/14/35/537201435.db2.gz MATSDXINJMIBJB-WBVHZDCISA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000248650346 537201439 /nfs/dbraw/zinc/20/14/39/537201439.db2.gz MATSDXINJMIBJB-WBVHZDCISA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000248650346 537201442 /nfs/dbraw/zinc/20/14/42/537201442.db2.gz MATSDXINJMIBJB-WBVHZDCISA-N 2 2 359.474 1.236 10 30 FDEELP CCN(CCC#N)C(=O)C[N@@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195252171 537377535 /nfs/dbraw/zinc/37/75/35/537377535.db2.gz XGYVKTDWPFEODH-MRXNPFEDSA-N 2 2 363.531 1.967 10 30 FDEELP CCN(CCC#N)C(=O)C[N@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195252171 537377542 /nfs/dbraw/zinc/37/75/42/537377542.db2.gz XGYVKTDWPFEODH-MRXNPFEDSA-N 2 2 363.531 1.967 10 30 FDEELP CCN(CCC#N)C(=O)C[NH+]1CC[C@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195252171 537377554 /nfs/dbraw/zinc/37/75/54/537377554.db2.gz XGYVKTDWPFEODH-MRXNPFEDSA-N 2 2 363.531 1.967 10 30 FDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(C#N)c(F)c3)CC2)C1 ZINC000192002297 178082035 /nfs/dbraw/zinc/08/20/35/178082035.db2.gz OSLQKPGPONHNNV-IBGZPJMESA-N 2 2 360.477 1.924 10 30 FDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(C#N)c(F)c3)CC2)C1 ZINC000192002297 178082037 /nfs/dbraw/zinc/08/20/37/178082037.db2.gz OSLQKPGPONHNNV-IBGZPJMESA-N 2 2 360.477 1.924 10 30 FDEELP C=CCn1cc(C[N@@H+]2CCCN(CCC[NH+]3CCOCC3)CC2)c(C)n1 ZINC000055052705 210068738 /nfs/dbraw/zinc/06/87/38/210068738.db2.gz OJKVIWOQGHWWBR-UHFFFAOYSA-N 2 2 361.534 1.608 10 30 FDEELP C=CCn1cc(C[N@H+]2CCCN(CCC[NH+]3CCOCC3)CC2)c(C)n1 ZINC000055052705 210068742 /nfs/dbraw/zinc/06/87/42/210068742.db2.gz OJKVIWOQGHWWBR-UHFFFAOYSA-N 2 2 361.534 1.608 10 30 FDEELP C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000248650343 537201572 /nfs/dbraw/zinc/20/15/72/537201572.db2.gz MATSDXINJMIBJB-RDJZCZTQSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000248650343 537201576 /nfs/dbraw/zinc/20/15/76/537201576.db2.gz MATSDXINJMIBJB-RDJZCZTQSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000248650343 537201577 /nfs/dbraw/zinc/20/15/77/537201577.db2.gz MATSDXINJMIBJB-RDJZCZTQSA-N 2 2 359.474 1.236 10 30 FDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](C[C@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000127433455 173077192 /nfs/dbraw/zinc/07/71/92/173077192.db2.gz RXIDYLWQVLSYNE-SFTDATJTSA-N 2 2 372.513 1.318 10 30 FDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](C[C@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000127433455 173077193 /nfs/dbraw/zinc/07/71/93/173077193.db2.gz RXIDYLWQVLSYNE-SFTDATJTSA-N 2 2 372.513 1.318 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)NCC1(c2cccc(Cl)c2)CC1 ZINC000262497162 672799394 /nfs/dbraw/zinc/79/93/94/672799394.db2.gz KDOFPKZHXHCRCU-MRXNPFEDSA-N 2 2 350.894 1.867 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)NCC1(c2cccc(Cl)c2)CC1 ZINC000262497162 672799399 /nfs/dbraw/zinc/79/93/99/672799399.db2.gz KDOFPKZHXHCRCU-MRXNPFEDSA-N 2 2 350.894 1.867 10 30 FDEELP N#Cc1ccc(C[NH+]2CCC([NH2+]C[C@H](O)C[NH+]3CCCCC3)CC2)cc1 ZINC000181559240 174231933 /nfs/dbraw/zinc/23/19/33/174231933.db2.gz XODCWOYFXWCFIO-NRFANRHFSA-N 3 2 356.514 1.959 10 30 FDEELP C[C@@H](CNC(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000079252258 523727889 /nfs/dbraw/zinc/72/78/89/523727889.db2.gz CSFLPSNSDWWLDJ-KRWDZBQOSA-N 2 2 373.501 1.352 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@@H+](CCC(=O)N(C)CCC#N)C1 ZINC000195260212 537381625 /nfs/dbraw/zinc/38/16/25/537381625.db2.gz ABNKBPUYQHGVDJ-INIZCTEOSA-N 2 2 363.531 1.967 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@H+](CCC(=O)N(C)CCC#N)C1 ZINC000195260212 537381633 /nfs/dbraw/zinc/38/16/33/537381633.db2.gz ABNKBPUYQHGVDJ-INIZCTEOSA-N 2 2 363.531 1.967 10 30 FDEELP Cc1ncsc1C[N@@H+](C)C[C@@H]1CC[NH+](CCC(=O)N(C)CCC#N)C1 ZINC000195260212 537381642 /nfs/dbraw/zinc/38/16/42/537381642.db2.gz ABNKBPUYQHGVDJ-INIZCTEOSA-N 2 2 363.531 1.967 10 30 FDEELP Cc1ncsc1C[N@H+](C)C[C@@H]1CC[NH+](CCC(=O)N(C)CCC#N)C1 ZINC000195260212 537381652 /nfs/dbraw/zinc/38/16/52/537381652.db2.gz ABNKBPUYQHGVDJ-INIZCTEOSA-N 2 2 363.531 1.967 10 30 FDEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195268916 537383879 /nfs/dbraw/zinc/38/38/79/537383879.db2.gz OXJBHIXDEBFNDE-CQSZACIVSA-N 2 2 365.503 1.217 10 30 FDEELP C=CCNC(=O)NC(=O)C[NH+]1CC[C@H](C[N@H+](C)Cc2scnc2C)C1 ZINC000195268916 537383890 /nfs/dbraw/zinc/38/38/90/537383890.db2.gz OXJBHIXDEBFNDE-CQSZACIVSA-N 2 2 365.503 1.217 10 30 FDEELP C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195268916 537383899 /nfs/dbraw/zinc/38/38/99/537383899.db2.gz OXJBHIXDEBFNDE-CQSZACIVSA-N 2 2 365.503 1.217 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[C@H](C(F)(F)F)C1)NC[C@H]1C[N@H+](C)CCO1 ZINC000261836367 672680767 /nfs/dbraw/zinc/68/07/67/672680767.db2.gz VURRJASMQIMSDN-RDBSUJKOSA-N 2 2 350.429 1.851 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[C@H](C(F)(F)F)C1)NC[C@H]1C[N@@H+](C)CCO1 ZINC000261836367 672680771 /nfs/dbraw/zinc/68/07/71/672680771.db2.gz VURRJASMQIMSDN-RDBSUJKOSA-N 2 2 350.429 1.851 10 30 FDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](C[C@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000127433202 173077302 /nfs/dbraw/zinc/07/73/02/173077302.db2.gz RXIDYLWQVLSYNE-RTWAWAEBSA-N 2 2 372.513 1.318 10 30 FDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](C[C@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000127433202 173077304 /nfs/dbraw/zinc/07/73/04/173077304.db2.gz RXIDYLWQVLSYNE-RTWAWAEBSA-N 2 2 372.513 1.318 10 30 FDEELP C=CC[NH+]1CCC(NC(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)CC1 ZINC000172134983 524129276 /nfs/dbraw/zinc/12/92/76/524129276.db2.gz ZLWVPCJZNNNPPJ-FQEVSTJZSA-N 2 2 372.513 1.698 10 30 FDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(C#N)cc3F)CC2)C1 ZINC000106122254 525617697 /nfs/dbraw/zinc/61/76/97/525617697.db2.gz XUXJOXQXSMMNAQ-IBGZPJMESA-N 2 2 360.477 1.924 10 30 FDEELP 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360.506 1.287 10 30 FDEELP C[NH+]=C(NC[C@H]1CCC[N@@H+]1C)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000263077083 672861068 /nfs/dbraw/zinc/86/10/68/672861068.db2.gz CPFFZOSIWUDDEN-QGZVFWFLSA-N 3 2 351.539 1.281 10 30 FDEELP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000263077083 672861070 /nfs/dbraw/zinc/86/10/70/672861070.db2.gz CPFFZOSIWUDDEN-QGZVFWFLSA-N 3 2 351.539 1.281 10 30 FDEELP C=CC[NH+](CC=C)[C@@H](CNC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1)C(C)C ZINC000173813727 524462379 /nfs/dbraw/zinc/46/23/79/524462379.db2.gz OKNVZFYWQJEZMP-MOPGFXCFSA-N 2 2 364.534 1.801 10 30 FDEELP C=CC[NH+]1CCC(NC(=O)N2CC[NH+](Cc3c(C)nn(C)c3C)CC2)CC1 ZINC000172151042 524137312 /nfs/dbraw/zinc/13/73/12/524137312.db2.gz AVLRZJINHKSJSE-UHFFFAOYSA-N 2 2 374.533 1.515 10 30 FDEELP C=CCN(CC=C)C(=O)[C@H](C)[NH2+]C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303813 525865086 /nfs/dbraw/zinc/86/50/86/525865086.db2.gz QNEUWSUVCSYIDX-JKSUJKDBSA-N 2 2 358.490 1.666 10 30 FDEELP C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130951 525625113 /nfs/dbraw/zinc/62/51/13/525625113.db2.gz MVDDNERJSUFYGK-IBGZPJMESA-N 2 2 358.490 1.088 10 30 FDEELP C[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130951 525625125 /nfs/dbraw/zinc/62/51/25/525625125.db2.gz MVDDNERJSUFYGK-IBGZPJMESA-N 2 2 358.490 1.088 10 30 FDEELP C#CC[NH+]1CCC(C(=O)N2CCC[N@@H+](Cc3csc(C)n3)CC2)CC1 ZINC000109651441 526150500 /nfs/dbraw/zinc/15/05/00/526150500.db2.gz BJNZJSQUUWIXMF-UHFFFAOYSA-N 2 2 360.527 1.831 10 30 FDEELP C#CC[NH+]1CCC(C(=O)N2CCC[N@H+](Cc3csc(C)n3)CC2)CC1 ZINC000109651441 526150508 /nfs/dbraw/zinc/15/05/08/526150508.db2.gz BJNZJSQUUWIXMF-UHFFFAOYSA-N 2 2 360.527 1.831 10 30 FDEELP N#Cc1ccc(C[NH+]2CCC([NH2+]C[C@@H](O)C[NH+]3CCCCC3)CC2)cc1 ZINC000181559258 174232101 /nfs/dbraw/zinc/23/21/01/174232101.db2.gz XODCWOYFXWCFIO-OAQYLSRUSA-N 3 2 356.514 1.959 10 30 FDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000248661782 537202829 /nfs/dbraw/zinc/20/28/29/537202829.db2.gz XPUDMDSKCYVTCL-HKUYNNGSSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000248661782 537202831 /nfs/dbraw/zinc/20/28/31/537202831.db2.gz XPUDMDSKCYVTCL-HKUYNNGSSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@@H](C)C#N)C(=O)C[NH+]1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000248661782 537202832 /nfs/dbraw/zinc/20/28/32/537202832.db2.gz XPUDMDSKCYVTCL-HKUYNNGSSA-N 2 2 357.502 1.843 10 30 FDEELP C=CC[NH+]1CCN(C(=O)[C@]2(CCO)CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000575316320 550452315 /nfs/dbraw/zinc/45/23/15/550452315.db2.gz DMQDGXFDEFCXNS-NRFANRHFSA-N 2 2 357.498 1.591 10 30 FDEELP C=CC[NH+]1CCN(C(=O)[C@]2(CCO)CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000575316320 550452316 /nfs/dbraw/zinc/45/23/16/550452316.db2.gz DMQDGXFDEFCXNS-NRFANRHFSA-N 2 2 357.498 1.591 10 30 FDEELP NC(=[NH2+])NN=Cc1ccc(Sc2ccc(C=NNC(N)=[NH2+])cc2)cc1 ZINC000584604658 551523583 /nfs/dbraw/zinc/52/35/83/551523583.db2.gz BPDOTVMESDRXPJ-VGENTYGXSA-N 2 2 354.443 1.472 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N(C)Cc1ccc(Br)cc1 ZINC000114085392 671648840 /nfs/dbraw/zinc/64/88/40/671648840.db2.gz LZLCJEZGSMPNMT-OAHLLOKOSA-N 2 2 369.307 1.787 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N(C)Cc1ccc(Br)cc1 ZINC000114085392 671648842 /nfs/dbraw/zinc/64/88/42/671648842.db2.gz LZLCJEZGSMPNMT-OAHLLOKOSA-N 2 2 369.307 1.787 10 30 FDEELP C[C@H](CNC(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000079252261 523728070 /nfs/dbraw/zinc/72/80/70/523728070.db2.gz CSFLPSNSDWWLDJ-QGZVFWFLSA-N 2 2 373.501 1.352 10 30 FDEELP COc1cc(C#N)ccc1C[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000120866828 526203849 /nfs/dbraw/zinc/20/38/49/526203849.db2.gz LCHQLXUVGRVKMM-HXUWFJFHSA-N 2 2 372.513 1.794 10 30 FDEELP COc1cc(C#N)ccc1C[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000120866828 526203857 /nfs/dbraw/zinc/20/38/57/526203857.db2.gz LCHQLXUVGRVKMM-HXUWFJFHSA-N 2 2 372.513 1.794 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000248661783 537203021 /nfs/dbraw/zinc/20/30/21/537203021.db2.gz XPUDMDSKCYVTCL-MJGOQNOKSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC[C@@H](C[NH+](C)Cc2cccnc2)C1 ZINC000248661783 537203023 /nfs/dbraw/zinc/20/30/23/537203023.db2.gz XPUDMDSKCYVTCL-MJGOQNOKSA-N 2 2 357.502 1.843 10 30 FDEELP CCN(C[C@H](C)C#N)C(=O)C[NH+]1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000248661783 537203024 /nfs/dbraw/zinc/20/30/24/537203024.db2.gz XPUDMDSKCYVTCL-MJGOQNOKSA-N 2 2 357.502 1.843 10 30 FDEELP C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195272354 537385242 /nfs/dbraw/zinc/38/52/42/537385242.db2.gz MATSDXINJMIBJB-NVXWUHKLSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@H](C[NH+](C)Cc2cccnc2)C1 ZINC000195272354 537385251 /nfs/dbraw/zinc/38/52/51/537385251.db2.gz MATSDXINJMIBJB-NVXWUHKLSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195272354 537385257 /nfs/dbraw/zinc/38/52/57/537385257.db2.gz MATSDXINJMIBJB-NVXWUHKLSA-N 2 2 359.474 1.236 10 30 FDEELP C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195272354 537385269 /nfs/dbraw/zinc/38/52/69/537385269.db2.gz MATSDXINJMIBJB-NVXWUHKLSA-N 2 2 359.474 1.236 10 30 FDEELP CC[N@@H+]1CCC[C@H](NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000052592349 523214375 /nfs/dbraw/zinc/21/43/75/523214375.db2.gz BBLSWEXVEBIAET-IBGZPJMESA-N 2 2 355.486 1.870 10 30 FDEELP CC[N@H+]1CCC[C@H](NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000052592349 523214383 /nfs/dbraw/zinc/21/43/83/523214383.db2.gz BBLSWEXVEBIAET-IBGZPJMESA-N 2 2 355.486 1.870 10 30 FDEELP C#CC[NH+]1CCC(C(=O)N2CC[NH+](Cc3c(C)nn(C)c3C)CC2)CC1 ZINC000115387767 524984095 /nfs/dbraw/zinc/98/40/95/524984095.db2.gz VKULQFXYEILCNZ-UHFFFAOYSA-N 2 2 357.502 1.026 10 30 FDEELP C[N@H+](CC(=O)Nc1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130329 525623772 /nfs/dbraw/zinc/62/37/72/525623772.db2.gz APBCBPNMLBLHPJ-UHFFFAOYSA-N 2 2 366.469 1.790 10 30 FDEELP C[N@@H+](CC(=O)Nc1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130329 525623782 /nfs/dbraw/zinc/62/37/82/525623782.db2.gz APBCBPNMLBLHPJ-UHFFFAOYSA-N 2 2 366.469 1.790 10 30 FDEELP CC[NH+]=C(NCC[NH+]1CCSCC1)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262796761 672850702 /nfs/dbraw/zinc/85/07/02/672850702.db2.gz PXEUGTBOKMKGFB-HNNXBMFYSA-N 2 2 350.536 1.224 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000263077072 672861125 /nfs/dbraw/zinc/86/11/25/672861125.db2.gz CPFFZOSIWUDDEN-KRWDZBQOSA-N 3 2 351.539 1.281 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000263077072 672861129 /nfs/dbraw/zinc/86/11/29/672861129.db2.gz CPFFZOSIWUDDEN-KRWDZBQOSA-N 3 2 351.539 1.281 10 30 FDEELP C[N@H+](C[C@@H](O)c1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178001135 174167080 /nfs/dbraw/zinc/16/70/80/174167080.db2.gz DQTIUMKHMBWDMK-HXUWFJFHSA-N 2 2 353.470 1.885 10 30 FDEELP C[N@@H+](C[C@@H](O)c1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178001135 174167081 /nfs/dbraw/zinc/16/70/81/174167081.db2.gz DQTIUMKHMBWDMK-HXUWFJFHSA-N 2 2 353.470 1.885 10 30 FDEELP COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000246389075 536942691 /nfs/dbraw/zinc/94/26/91/536942691.db2.gz ITIJJTYAVIMBEO-HNAYVOBHSA-N 2 2 359.470 1.797 10 30 FDEELP COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000246389075 536942695 /nfs/dbraw/zinc/94/26/95/536942695.db2.gz ITIJJTYAVIMBEO-HNAYVOBHSA-N 2 2 359.470 1.797 10 30 FDEELP COC(=O)[C@H](c1cccc(C#N)c1)[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000177055313 174103853 /nfs/dbraw/zinc/10/38/53/174103853.db2.gz ITIJJTYAVIMBEO-KXBFYZLASA-N 2 2 359.470 1.797 10 30 FDEELP COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000177055313 174103855 /nfs/dbraw/zinc/10/38/55/174103855.db2.gz ITIJJTYAVIMBEO-KXBFYZLASA-N 2 2 359.470 1.797 10 30 FDEELP N#Cc1ccc2ncc(C[NH2+]C[C@H](O)C[N@@H+]3CCc4ccccc4C3)n2c1 ZINC000123273287 524718035 /nfs/dbraw/zinc/71/80/35/524718035.db2.gz HECXQCZVLXRWLH-FQEVSTJZSA-N 2 2 361.449 1.715 10 30 FDEELP N#Cc1ccc2ncc(C[NH2+]C[C@H](O)C[N@H+]3CCc4ccccc4C3)n2c1 ZINC000123273287 524718046 /nfs/dbraw/zinc/71/80/46/524718046.db2.gz HECXQCZVLXRWLH-FQEVSTJZSA-N 2 2 361.449 1.715 10 30 FDEELP C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130949 525623836 /nfs/dbraw/zinc/62/38/36/525623836.db2.gz MVDDNERJSUFYGK-LJQANCHMSA-N 2 2 358.490 1.088 10 30 FDEELP C[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130949 525623842 /nfs/dbraw/zinc/62/38/42/525623842.db2.gz MVDDNERJSUFYGK-LJQANCHMSA-N 2 2 358.490 1.088 10 30 FDEELP COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000246389057 536941765 /nfs/dbraw/zinc/94/17/65/536941765.db2.gz ITIJJTYAVIMBEO-DNVCBOLYSA-N 2 2 359.470 1.797 10 30 FDEELP COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000246389057 536941770 /nfs/dbraw/zinc/94/17/70/536941770.db2.gz ITIJJTYAVIMBEO-DNVCBOLYSA-N 2 2 359.470 1.797 10 30 FDEELP CCN(CCC#N)C(=O)C[N@@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195252184 537378056 /nfs/dbraw/zinc/37/80/56/537378056.db2.gz XGYVKTDWPFEODH-INIZCTEOSA-N 2 2 363.531 1.967 10 30 FDEELP CCN(CCC#N)C(=O)C[N@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1 ZINC000195252184 537378065 /nfs/dbraw/zinc/37/80/65/537378065.db2.gz XGYVKTDWPFEODH-INIZCTEOSA-N 2 2 363.531 1.967 10 30 FDEELP CCN(CCC#N)C(=O)C[NH+]1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000195252184 537378080 /nfs/dbraw/zinc/37/80/80/537378080.db2.gz XGYVKTDWPFEODH-INIZCTEOSA-N 2 2 363.531 1.967 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[C@H](C(F)(F)F)C1)NC[C@@H]1C[N@H+](C)CCO1 ZINC000261836359 672680525 /nfs/dbraw/zinc/68/05/25/672680525.db2.gz VURRJASMQIMSDN-HZSPNIEDSA-N 2 2 350.429 1.851 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[C@H](C(F)(F)F)C1)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000261836359 672680529 /nfs/dbraw/zinc/68/05/29/672680529.db2.gz VURRJASMQIMSDN-HZSPNIEDSA-N 2 2 350.429 1.851 10 30 FDEELP CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000262434703 672788881 /nfs/dbraw/zinc/78/88/81/672788881.db2.gz SYGQOJHDGWFQQU-HRCADAONSA-N 2 2 358.552 1.093 10 30 FDEELP CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000262434703 672788886 /nfs/dbraw/zinc/78/88/86/672788886.db2.gz SYGQOJHDGWFQQU-HRCADAONSA-N 2 2 358.552 1.093 10 30 FDEELP Cn1cc(C[NH2+]C[C@H](O)C[NH+]2CCCCC2)c(-c2ccc(C#N)cc2)n1 ZINC000180115702 258362378 /nfs/dbraw/zinc/36/23/78/258362378.db2.gz IOPZUTPONYJZFT-IBGZPJMESA-N 2 2 353.470 1.895 10 30 FDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCOc3ccccc3C#N)CC2)C1 ZINC000106120427 525613294 /nfs/dbraw/zinc/61/32/94/525613294.db2.gz GPOLDKQRDPSGOF-FQEVSTJZSA-N 2 2 372.513 1.664 10 30 FDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](CCOc3ccccc3C#N)CC2)C1 ZINC000106120427 525613299 /nfs/dbraw/zinc/61/32/99/525613299.db2.gz GPOLDKQRDPSGOF-FQEVSTJZSA-N 2 2 372.513 1.664 10 30 FDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCOc3ccc(C#N)cc3)CC2)C1 ZINC000106123886 525616589 /nfs/dbraw/zinc/61/65/89/525616589.db2.gz WKOIOTQKMGDDCZ-OAQYLSRUSA-N 2 2 372.513 1.664 10 30 FDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CCOc3ccc(C#N)cc3)CC2)C1 ZINC000106123886 525616596 /nfs/dbraw/zinc/61/65/96/525616596.db2.gz WKOIOTQKMGDDCZ-OAQYLSRUSA-N 2 2 372.513 1.664 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[C@H]1O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000262479653 672796361 /nfs/dbraw/zinc/79/63/61/672796361.db2.gz ROOWYJLEJZYEJK-DLBZAZTESA-N 2 2 352.523 1.348 10 30 FDEELP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000262479656 672796439 /nfs/dbraw/zinc/79/64/39/672796439.db2.gz ROOWYJLEJZYEJK-IRXDYDNUSA-N 2 2 352.523 1.348 10 30 FDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCOc3cccc(C#N)c3)CC2)C1 ZINC000106120825 525613363 /nfs/dbraw/zinc/61/33/63/525613363.db2.gz JNVYAUBRTKLGJG-NRFANRHFSA-N 2 2 372.513 1.664 10 30 FDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](CCOc3cccc(C#N)c3)CC2)C1 ZINC000106120825 525613364 /nfs/dbraw/zinc/61/33/64/525613364.db2.gz JNVYAUBRTKLGJG-NRFANRHFSA-N 2 2 372.513 1.664 10 30 FDEELP C=CCN(CC=C)C(=O)[C@@H](C)[NH2+]C[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303816 525864399 /nfs/dbraw/zinc/86/43/99/525864399.db2.gz QNEUWSUVCSYIDX-HZPDHXFCSA-N 2 2 358.490 1.666 10 30 FDEELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(F)c(C#N)c3)CC2)C1 ZINC000120036861 525940524 /nfs/dbraw/zinc/94/05/24/525940524.db2.gz MRXIBUKYGNWNSU-IBGZPJMESA-N 2 2 360.477 1.924 10 30 FDEELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](Cc3ccc(F)c(C#N)c3)CC2)C1 ZINC000120036861 525940532 /nfs/dbraw/zinc/94/05/32/525940532.db2.gz MRXIBUKYGNWNSU-IBGZPJMESA-N 2 2 360.477 1.924 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@H+](C)CCO1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000114061705 671648669 /nfs/dbraw/zinc/64/86/69/671648669.db2.gz PPJWDWAOZIQDAZ-KRWDZBQOSA-N 2 2 365.909 1.368 10 30 FDEELP C[NH+]=C(NC[C@H]1C[N@@H+](C)CCO1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000114061705 671648672 /nfs/dbraw/zinc/64/86/72/671648672.db2.gz PPJWDWAOZIQDAZ-KRWDZBQOSA-N 2 2 365.909 1.368 10 30 FDEELP CC[N@@H+]1CCC[C@@H](NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000052592351 523211738 /nfs/dbraw/zinc/21/17/38/523211738.db2.gz BBLSWEXVEBIAET-LJQANCHMSA-N 2 2 355.486 1.870 10 30 FDEELP CC[N@H+]1CCC[C@@H](NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000052592351 523211745 /nfs/dbraw/zinc/21/17/45/523211745.db2.gz BBLSWEXVEBIAET-LJQANCHMSA-N 2 2 355.486 1.870 10 30 FDEELP C=CC[NH+](CC=C)[C@@H](CNC(=O)N1CC[C@H]([NH+]2CCOCC2)C1)C(C)C ZINC000173813699 524462475 /nfs/dbraw/zinc/46/24/75/524462475.db2.gz OKNVZFYWQJEZMP-OALUTQOASA-N 2 2 364.534 1.801 10 30 FDEELP COc1ccc(C#N)cc1C[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000159933854 524771216 /nfs/dbraw/zinc/77/12/16/524771216.db2.gz HUBGZPYUYRKQRZ-FQEVSTJZSA-N 2 2 372.513 1.794 10 30 FDEELP COc1ccc(C#N)cc1C[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000159933854 524771227 /nfs/dbraw/zinc/77/12/27/524771227.db2.gz HUBGZPYUYRKQRZ-FQEVSTJZSA-N 2 2 372.513 1.794 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N[C@@H]1CCN(c2cccc(Cl)c2)C1 ZINC000156384388 671954486 /nfs/dbraw/zinc/95/44/86/671954486.db2.gz UPPFDXLKDHBBDH-NVXWUHKLSA-N 2 2 365.909 1.414 10 30 FDEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N[C@@H]1CCN(c2cccc(Cl)c2)C1 ZINC000156384388 671954490 /nfs/dbraw/zinc/95/44/90/671954490.db2.gz UPPFDXLKDHBBDH-NVXWUHKLSA-N 2 2 365.909 1.414 10 30 FDEELP C[N@H+](Cc1cnc2ccc(C#N)cn12)C1CC[NH+](CCn2cccn2)CC1 ZINC000121205978 524187054 /nfs/dbraw/zinc/18/70/54/524187054.db2.gz ZWWSTAZGUQCFFA-UHFFFAOYSA-N 2 2 363.469 1.999 10 30 FDEELP C[N@@H+](Cc1cnc2ccc(C#N)cn12)C1CC[NH+](CCn2cccn2)CC1 ZINC000121205978 524187060 /nfs/dbraw/zinc/18/70/60/524187060.db2.gz ZWWSTAZGUQCFFA-UHFFFAOYSA-N 2 2 363.469 1.999 10 30 FDEELP Cc1cc(N2CC[C@H]([N@H+](C)Cc3cc(=O)[nH]c(N)n3)C2)c(C#N)c(C)[nH+]1 ZINC000328624827 571138078 /nfs/dbraw/zinc/13/80/78/571138078.db2.gz CQIKQILSEXCLQO-AWEZNQCLSA-N 2 2 353.430 1.359 10 30 FDEELP Cc1cc(N2CC[C@H]([N@@H+](C)Cc3cc(=O)[nH]c(N)n3)C2)c(C#N)c(C)[nH+]1 ZINC000328624827 571138080 /nfs/dbraw/zinc/13/80/80/571138080.db2.gz CQIKQILSEXCLQO-AWEZNQCLSA-N 2 2 353.430 1.359 10 30 FDEELP CC[NH+]=C(NCC[NH+]1CCSCC1)N[C@@H]1CCCn2nc(C)nc21 ZINC000262758586 672843152 /nfs/dbraw/zinc/84/31/52/672843152.db2.gz CMMOBIIURKFGCH-CQSZACIVSA-N 2 2 351.524 1.025 10 30 FDEELP C=C(C)CN(CC)C(=O)C[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000106122822 525617843 /nfs/dbraw/zinc/61/78/43/525617843.db2.gz KYCRHOCAEPEIPZ-IBGZPJMESA-N 2 2 366.550 1.138 10 30 FDEELP C=C(C)CN(CC)C(=O)C[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000106122822 525617851 /nfs/dbraw/zinc/61/78/51/525617851.db2.gz KYCRHOCAEPEIPZ-IBGZPJMESA-N 2 2 366.550 1.138 10 30 FDEELP C=C(C)CN(CC)C(=O)[C@@H](C)[NH2+]C[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000107303793 525864294 /nfs/dbraw/zinc/86/42/94/525864294.db2.gz ZNWITGUAWRQQNJ-CVEARBPZSA-N 2 2 360.506 1.890 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@@H+](CCC(=O)N(C)CCC#N)C1 ZINC000195260227 537380400 /nfs/dbraw/zinc/38/04/00/537380400.db2.gz ABNKBPUYQHGVDJ-MRXNPFEDSA-N 2 2 363.531 1.967 10 30 FDEELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@H+](CCC(=O)N(C)CCC#N)C1 ZINC000195260227 537380411 /nfs/dbraw/zinc/38/04/11/537380411.db2.gz ABNKBPUYQHGVDJ-MRXNPFEDSA-N 2 2 363.531 1.967 10 30 FDEELP Cc1ncsc1C[N@@H+](C)C[C@H]1CC[NH+](CCC(=O)N(C)CCC#N)C1 ZINC000195260227 537380419 /nfs/dbraw/zinc/38/04/19/537380419.db2.gz ABNKBPUYQHGVDJ-MRXNPFEDSA-N 2 2 363.531 1.967 10 30 FDEELP Cc1ncsc1C[N@H+](C)C[C@H]1CC[NH+](CCC(=O)N(C)CCC#N)C1 ZINC000195260227 537380424 /nfs/dbraw/zinc/38/04/24/537380424.db2.gz ABNKBPUYQHGVDJ-MRXNPFEDSA-N 2 2 363.531 1.967 10 30 FDEELP CC[NH+]=C(NCC[NH+]1CCSCC1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000262796763 672850810 /nfs/dbraw/zinc/85/08/10/672850810.db2.gz PXEUGTBOKMKGFB-OAHLLOKOSA-N 2 2 350.536 1.224 10 30 FDEELP C=CC[NH+](CC=C)[C@H](CNC(=O)N1CC[C@H]([NH+]2CCOCC2)C1)C(C)C ZINC000173813683 524463116 /nfs/dbraw/zinc/46/31/16/524463116.db2.gz OKNVZFYWQJEZMP-RBUKOAKNSA-N 2 2 364.534 1.801 10 30 FDEELP C[N@H+](CC(=O)NC1(C#N)CCCCC1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130955 525624958 /nfs/dbraw/zinc/62/49/58/525624958.db2.gz FTDABWYWLGPNCR-UHFFFAOYSA-N 2 2 372.517 1.622 10 30 FDEELP C[N@@H+](CC(=O)NC1(C#N)CCCCC1)C1CC[NH+](CCn2cccn2)CC1 ZINC000106130955 525624963 /nfs/dbraw/zinc/62/49/63/525624963.db2.gz FTDABWYWLGPNCR-UHFFFAOYSA-N 2 2 372.517 1.622 10 30 FDEELP N#Cc1ccc(C[NH+]2CCC([NH2+][C@H]3C[C@@H](O)[C@@H]3n3cccn3)CC2)cc1 ZINC000594947944 552425408 /nfs/dbraw/zinc/42/54/08/552425408.db2.gz KCJZATDYHWSGLB-XUVXKRRUSA-N 2 2 351.454 1.683 10 30 FDEELP C[N@@H+]1CCO[C@H](CNC(=[NH2+])N2CCN(c3ccc(Cl)cc3)CC2)C1 ZINC000262015345 672712218 /nfs/dbraw/zinc/71/22/18/672712218.db2.gz VWWSXRDDGFTGJK-MRXNPFEDSA-N 2 2 351.882 1.107 10 30 FDEELP C[N@H+]1CCO[C@H](CNC(=[NH2+])N2CCN(c3ccc(Cl)cc3)CC2)C1 ZINC000262015345 672712222 /nfs/dbraw/zinc/71/22/22/672712222.db2.gz VWWSXRDDGFTGJK-MRXNPFEDSA-N 2 2 351.882 1.107 10 30 FDEELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](C[C@@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000246068665 178398160 /nfs/dbraw/zinc/39/81/60/178398160.db2.gz RXIDYLWQVLSYNE-NHCUHLMSSA-N 2 2 372.513 1.318 10 30 FDEELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](C[C@@H](O)c3ccc(C#N)cc3)CC2)C1 ZINC000246068665 178398162 /nfs/dbraw/zinc/39/81/62/178398162.db2.gz RXIDYLWQVLSYNE-NHCUHLMSSA-N 2 2 372.513 1.318 10 30 FDEELP C=CC[NH+]1CCC(NC(=O)NC[C@@H]2CCCN2c2cc(NC)[nH+]cn2)CC1 ZINC000174776372 524735190 /nfs/dbraw/zinc/73/51/90/524735190.db2.gz PFTXKCSTHPOVFU-INIZCTEOSA-N 2 2 373.505 1.437 10 30 FDEELP C=CC[NH+]1CCC(NC(=O)NC[C@@H]2CCCN2c2cc(NC)nc[nH+]2)CC1 ZINC000174776372 524735199 /nfs/dbraw/zinc/73/51/99/524735199.db2.gz PFTXKCSTHPOVFU-INIZCTEOSA-N 2 2 373.505 1.437 10 30 FDEELP