smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C)=[NH+]CC ZINC000158304739 133500992 /nfs/dbraw/zinc/50/09/92/133500992.db2.gz VPPKKVOVFDUSCL-NWDGAFQWSA-N 2 1 240.395 1.290 10 30 BDEEMP CCc1[nH+]ccn1Cc1cccc(C#CC[NH3+])c1 ZINC000049610286 172026988 /nfs/dbraw/zinc/02/69/88/172026988.db2.gz INKMNBFYOFERFJ-UHFFFAOYSA-N 2 1 239.322 1.804 10 30 BDEEMP COCC[N@@H+](C)Cc1cccc(C#CC[NH3+])c1 ZINC000049609876 174280444 /nfs/dbraw/zinc/28/04/44/174280444.db2.gz PBYOHKXMBDSOCO-UHFFFAOYSA-N 2 1 232.327 1.075 10 30 BDEEMP COc1ccc(C#CC[NH3+])cc1C[N@@H+](C)C(C)C ZINC000049608591 175051140 /nfs/dbraw/zinc/05/11/40/175051140.db2.gz SSFAWZYQBOLMGC-UHFFFAOYSA-N 2 1 246.354 1.846 10 30 BDEEMP N#Cc1ccc(NCC[NH+]2CCC([NH3+])CC2)cc1 ZINC000721857585 710687954 /nfs/dbraw/zinc/68/79/54/710687954.db2.gz YURAFRQUEPPAKR-UHFFFAOYSA-N 2 1 244.342 1.393 10 30 BDEEMP C#CC[N@H+]1[C@@H]2CCC[C@H]1CC([NH2+]CC)C2 ZINC000054602115 187318442 /nfs/dbraw/zinc/31/84/42/187318442.db2.gz IKRGQCGOIITJDJ-YHWZYXNKSA-N 2 1 206.333 1.615 10 30 BDEEMP C#CC[N@@H+]1[C@@H]2CCC[C@H]1CC([NH2+]CC)C2 ZINC000054602115 187318443 /nfs/dbraw/zinc/31/84/43/187318443.db2.gz IKRGQCGOIITJDJ-YHWZYXNKSA-N 2 1 206.333 1.615 10 30 BDEEMP N#CCCC[N@H+]1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1 ZINC000037918011 181035972 /nfs/dbraw/zinc/03/59/72/181035972.db2.gz HLAMJFKBBKQREY-OLZOCXBDSA-N 2 1 221.348 1.754 10 30 BDEEMP C[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@@H]1C[NH3+] ZINC000602023560 369738566 /nfs/dbraw/zinc/73/85/66/369738566.db2.gz XRNDDBNHQKNEIS-RISCZKNCSA-N 2 1 229.327 1.585 10 30 BDEEMP CCC[N@@H+](CCO)Cc1ccccc1C#CC[NH3+] ZINC000049609656 169167644 /nfs/dbraw/zinc/16/76/44/169167644.db2.gz FWYHQNQHSHZHNV-UHFFFAOYSA-N 2 1 246.354 1.201 10 30 BDEEMP COCC[NH2+]C[C@@H]1CCC[N@H+](CCCC#N)C1 ZINC000104427952 174334777 /nfs/dbraw/zinc/33/47/77/174334777.db2.gz BBEVSSGBFZZFDS-ZDUSSCGKSA-N 2 1 239.363 1.238 10 30 BDEEMP COCC[NH2+]C[C@@H]1CCC[N@@H+](CCCC#N)C1 ZINC000104427952 174334779 /nfs/dbraw/zinc/33/47/79/174334779.db2.gz BBEVSSGBFZZFDS-ZDUSSCGKSA-N 2 1 239.363 1.238 10 30 BDEEMP C[C@H]1CCC[N@H+]1Cc1ccc(C#CC[NH3+])cc1 ZINC000049608283 177110571 /nfs/dbraw/zinc/11/05/71/177110571.db2.gz PMCPEQVGTOLZMH-ZDUSSCGKSA-N 2 1 228.339 1.981 10 30 BDEEMP C[C@H]1CCC[N@H+]1Cc1cccc(C#CC[NH3+])c1 ZINC000049608293 177111108 /nfs/dbraw/zinc/11/11/08/177111108.db2.gz JXDHQHRISUZJRA-ZDUSSCGKSA-N 2 1 228.339 1.981 10 30 BDEEMP N#CCCCC[N@@H+]1CCC[C@]12CC[NH2+]C2 ZINC000757135572 643275387 /nfs/dbraw/zinc/27/53/87/643275387.db2.gz VNWXFCXEDICLOZ-GFCCVEGCSA-N 2 1 207.321 1.508 10 30 BDEEMP N#CCCCC[N@H+]1CCC[C@]12CC[NH2+]C2 ZINC000757135572 643275391 /nfs/dbraw/zinc/27/53/91/643275391.db2.gz VNWXFCXEDICLOZ-GFCCVEGCSA-N 2 1 207.321 1.508 10 30 BDEEMP C#CC[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178300510 187228269 /nfs/dbraw/zinc/22/82/69/187228269.db2.gz LSFIZTAQLCDNDM-LBPRGKRZSA-N 2 1 203.289 1.289 10 30 BDEEMP C#CC[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178300510 187228270 /nfs/dbraw/zinc/22/82/70/187228270.db2.gz LSFIZTAQLCDNDM-LBPRGKRZSA-N 2 1 203.289 1.289 10 30 BDEEMP Cc1[nH+]ccn1Cc1ccc(C#CC[NH3+])cc1F ZINC000049610089 180268250 /nfs/dbraw/zinc/26/82/50/180268250.db2.gz IMBSEUCDYAEUQZ-UHFFFAOYSA-N 2 1 243.285 1.689 10 30 BDEEMP Cc1[nH+]cn(Cc2ccc(C#CC[NH3+])s2)c1C ZINC000051927777 180287943 /nfs/dbraw/zinc/28/79/43/180287943.db2.gz JERSLIYGIRSRMT-UHFFFAOYSA-N 2 1 245.351 1.920 10 30 BDEEMP C=CCNC(N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C)=[NH+]C ZINC000261932383 135264431 /nfs/dbraw/zinc/26/44/31/135264431.db2.gz BOINCIXWNIQHAA-NWDGAFQWSA-N 2 1 238.379 1.066 10 30 BDEEMP C[C@@H]1COCC[N@@H+]1Cc1cccc(C#CC[NH3+])c1 ZINC000049609139 176337919 /nfs/dbraw/zinc/33/79/19/176337919.db2.gz DDIQSRSANDJREL-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@@H]1COCC[N@H+]1Cc1cccc(C#CC[NH3+])c1 ZINC000049609139 176337920 /nfs/dbraw/zinc/33/79/20/176337920.db2.gz DDIQSRSANDJREL-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C=CCNC[C@H](C)[N@H+](C)CC1CC[NH+](C)CC1 ZINC000063124377 187361990 /nfs/dbraw/zinc/36/19/90/187361990.db2.gz QNFFJTYCKGQBIN-ZDUSSCGKSA-N 2 1 239.407 1.424 10 30 BDEEMP C=CCNC[C@H](C)[N@@H+](C)CC1CC[NH+](C)CC1 ZINC000063124377 187361992 /nfs/dbraw/zinc/36/19/92/187361992.db2.gz QNFFJTYCKGQBIN-ZDUSSCGKSA-N 2 1 239.407 1.424 10 30 BDEEMP C=C(Br)C[NH2+][C@@H]1CC[C@H]([NH3+])C1 ZINC000168226858 356674434 /nfs/dbraw/zinc/67/44/34/356674434.db2.gz QJGOBOSYUCHVBQ-JGVFFNPUSA-N 2 1 219.126 1.364 10 30 BDEEMP C#CCOc1cccc(C[NH2+]CCC[NH+](C)C)c1 ZINC000045946488 359745643 /nfs/dbraw/zinc/74/56/43/359745643.db2.gz SOKWVEGSBLUHKF-UHFFFAOYSA-N 2 1 246.354 1.740 10 30 BDEEMP CCC[N@@H+](C)Cc1ccc(C#CC[NH3+])cc1F ZINC000049608979 169081411 /nfs/dbraw/zinc/08/14/11/169081411.db2.gz AGHVJAXFODCAKN-UHFFFAOYSA-N 2 1 234.318 1.978 10 30 BDEEMP C#CC[N@@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000195516153 387922769 /nfs/dbraw/zinc/92/27/69/387922769.db2.gz AJLYIYGZTIIUIJ-CYBMUJFWSA-N 2 1 229.327 1.757 10 30 BDEEMP C=C(Cl)CN[C@@H]1CCC[C@H]1[C@H]1COCC[NH2+]1 ZINC000262030484 135274033 /nfs/dbraw/zinc/27/40/33/135274033.db2.gz XMNUQJDEZFDTGA-IJLUTSLNSA-N 2 1 244.766 1.486 10 30 BDEEMP C[NH+]=C(NCC1CCC1)NC[C@@H]1CCC[N@H+]1C ZINC000262701647 135314915 /nfs/dbraw/zinc/31/49/15/135314915.db2.gz IFBJFQDWFOQTCN-LBPRGKRZSA-N 2 1 238.379 1.046 10 30 BDEEMP C[C@@H]1CC[N@@H+](Cc2ccc(C#CC[NH3+])cc2F)C1 ZINC000049609475 176173408 /nfs/dbraw/zinc/17/34/08/176173408.db2.gz JQFGKWZXESTUTK-GFCCVEGCSA-N 2 1 246.329 1.978 10 30 BDEEMP C#CCOc1ccc(C[NH+]2CCC([NH3+])CC2)cc1 ZINC000217914534 342866999 /nfs/dbraw/zinc/86/69/99/342866999.db2.gz XENIOXWJBNPAQM-UHFFFAOYSA-N 2 1 244.338 1.622 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@H]1CCCC[C@H]1C#N ZINC000379918484 343655154 /nfs/dbraw/zinc/65/51/54/343655154.db2.gz PJGWWPVWQAQRRD-STQMWFEESA-N 2 1 232.331 1.864 10 30 BDEEMP N#Cc1cccc(C[N@@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)c1 ZINC000381301031 344492966 /nfs/dbraw/zinc/49/29/66/344492966.db2.gz AMLKNNYMSRGVCD-SOUVJXGZSA-N 2 1 241.338 1.727 10 30 BDEEMP C[C@@H]1C(N=NC(N)=[NH2+])CC[N@H+]1Cc1ccccc1 ZINC000307108399 351483881 /nfs/dbraw/zinc/48/38/81/351483881.db2.gz GFAGVGQTHKEBJV-RXLYCMMBSA-N 2 1 245.330 1.120 10 30 BDEEMP CCNC(N[C@@H]1C[N@H+](C(C)C)C[C@H]1C)=[NH+]CC ZINC000262005965 135271222 /nfs/dbraw/zinc/27/12/22/135271222.db2.gz VPPKKVOVFDUSCL-VXGBXAGGSA-N 2 1 240.395 1.290 10 30 BDEEMP COc1ccc(C#CC[NH3+])cc1C[N@@H+](C)C1CC1 ZINC000049608886 175051342 /nfs/dbraw/zinc/05/13/42/175051342.db2.gz RRGVIIRSEQDYOH-UHFFFAOYSA-N 2 1 244.338 1.600 10 30 BDEEMP CC[NH+]=C(N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C)N(C)C ZINC000158379218 631878585 /nfs/dbraw/zinc/87/85/85/631878585.db2.gz DYSXRLXWUIVUTM-NWDGAFQWSA-N 2 1 240.395 1.242 10 30 BDEEMP C#CCN1CCC([NH2+]C[C@@H]2CC[N@H+](CC)C2)CC1 ZINC000037644564 187292859 /nfs/dbraw/zinc/29/28/59/187292859.db2.gz LKFSBQKQDGGDMD-AWEZNQCLSA-N 3 1 249.402 1.015 10 30 BDEEMP C[C@H]1C(N=NC(N)=[NH2+])CC[N@H+]1Cc1ccccc1 ZINC000307108404 351483618 /nfs/dbraw/zinc/48/36/18/351483618.db2.gz GFAGVGQTHKEBJV-XYSKEJRNSA-N 2 1 245.330 1.120 10 30 BDEEMP C=C(Cl)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000306309548 359590810 /nfs/dbraw/zinc/59/08/10/359590810.db2.gz PFBLRFCYEUYOJH-AEJSXWLSSA-N 2 1 200.713 1.408 10 30 BDEEMP C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000306309548 359590817 /nfs/dbraw/zinc/59/08/17/359590817.db2.gz PFBLRFCYEUYOJH-AEJSXWLSSA-N 2 1 200.713 1.408 10 30 BDEEMP N#Cc1ccc(C[NH2+]C2CC[NH2+]CC2)cc1F ZINC000335024230 384011154 /nfs/dbraw/zinc/01/11/54/384011154.db2.gz BDAYHJPPZOGKFK-UHFFFAOYSA-N 2 1 233.290 1.539 10 30 BDEEMP C=C(C)CNC(=[NH2+])NCC[N@H+]1CC=C(C)CC1 ZINC000262287901 135290380 /nfs/dbraw/zinc/29/03/80/135290380.db2.gz KQEHKFTYPKBEDW-UHFFFAOYSA-N 2 1 236.363 1.119 10 30 BDEEMP C=C(C)CNC(=[NH2+])NCC[N@@H+]1CC=C(C)CC1 ZINC000262287901 135290382 /nfs/dbraw/zinc/29/03/82/135290382.db2.gz KQEHKFTYPKBEDW-UHFFFAOYSA-N 2 1 236.363 1.119 10 30 BDEEMP C[C@@H]1CCC[N@H+]1Cc1ccccc1C#CC[NH3+] ZINC000049608280 176110438 /nfs/dbraw/zinc/11/04/38/176110438.db2.gz NTGHBDRJYYYMNM-CYBMUJFWSA-N 2 1 228.339 1.981 10 30 BDEEMP C[C@H]1COCC[N@@H+]1Cc1cccc(C#CC[NH3+])c1 ZINC000049609140 177292525 /nfs/dbraw/zinc/29/25/25/177292525.db2.gz DDIQSRSANDJREL-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1COCC[N@H+]1Cc1cccc(C#CC[NH3+])c1 ZINC000049609140 177292527 /nfs/dbraw/zinc/29/25/27/177292527.db2.gz DDIQSRSANDJREL-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP [NH3+]C1(CCC=O)CC[NH+](Cc2ccccc2)CC1 ZINC000757171417 643353152 /nfs/dbraw/zinc/35/31/52/643353152.db2.gz CDQTURUNBBUQDH-UHFFFAOYSA-N 2 1 246.354 1.959 10 30 BDEEMP C=C(Cl)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000306309555 343769552 /nfs/dbraw/zinc/76/95/52/343769552.db2.gz PFBLRFCYEUYOJH-LPEHRKFASA-N 2 1 200.713 1.408 10 30 BDEEMP C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000306309555 343769555 /nfs/dbraw/zinc/76/95/55/343769555.db2.gz PFBLRFCYEUYOJH-LPEHRKFASA-N 2 1 200.713 1.408 10 30 BDEEMP N#CC1(c2ccccc2)CC[NH+](CCC[NH3+])CC1 ZINC000033979206 345814746 /nfs/dbraw/zinc/81/47/46/345814746.db2.gz PIUWOLVMYQXKQI-UHFFFAOYSA-N 2 1 243.354 1.893 10 30 BDEEMP C#CCN1CCC([NH2+]C2CC[NH+](CC)CC2)CC1 ZINC000038098174 187318190 /nfs/dbraw/zinc/31/81/90/187318190.db2.gz XHVYQFRLELOQHH-UHFFFAOYSA-N 2 1 249.402 1.158 10 30 BDEEMP C=C(Cl)CN1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 ZINC000193656191 347399940 /nfs/dbraw/zinc/39/99/40/347399940.db2.gz XQYAZICZZAGEGB-AOOOYVTPSA-N 2 1 200.713 1.232 10 30 BDEEMP Cc1[nH+]ccn1Cc1ccc(F)cc1C#CC[NH3+] ZINC000049610091 180270024 /nfs/dbraw/zinc/27/00/24/180270024.db2.gz KNFNXSBTHRIUJH-UHFFFAOYSA-N 2 1 243.285 1.689 10 30 BDEEMP C=CC[N@H+]1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000136064571 358862186 /nfs/dbraw/zinc/86/21/86/358862186.db2.gz VBWBHOMNBOYLGQ-AWEZNQCLSA-N 2 1 237.391 1.274 10 30 BDEEMP C=CC[N@@H+]1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000136064571 358862187 /nfs/dbraw/zinc/86/21/87/358862187.db2.gz VBWBHOMNBOYLGQ-AWEZNQCLSA-N 2 1 237.391 1.274 10 30 BDEEMP C=C(Cl)C[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000306439687 359943315 /nfs/dbraw/zinc/94/33/15/359943315.db2.gz ANYVCNMOASYROK-NXEZZACHSA-N 2 1 200.713 1.280 10 30 BDEEMP C=C(Cl)C[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000306439687 359943323 /nfs/dbraw/zinc/94/33/23/359943323.db2.gz ANYVCNMOASYROK-NXEZZACHSA-N 2 1 200.713 1.280 10 30 BDEEMP CC#CC[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178331838 387922786 /nfs/dbraw/zinc/92/27/86/387922786.db2.gz JECPGZDRMSEGGU-CYBMUJFWSA-N 2 1 217.316 1.679 10 30 BDEEMP CC#CC[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178331838 387922793 /nfs/dbraw/zinc/92/27/93/387922793.db2.gz JECPGZDRMSEGGU-CYBMUJFWSA-N 2 1 217.316 1.679 10 30 BDEEMP C=C(Cl)CN[C@@H]1CCC[C@@H]1[C@H]1COCC[NH2+]1 ZINC000262031760 135273586 /nfs/dbraw/zinc/27/35/86/135273586.db2.gz XMNUQJDEZFDTGA-QJPTWQEYSA-N 2 1 244.766 1.486 10 30 BDEEMP CCN[C@@](C)(C#N)CCCN(C)CC[NH+](C)C ZINC000104191198 170155253 /nfs/dbraw/zinc/15/52/53/170155253.db2.gz WNGXEKIYIZMGOZ-CYBMUJFWSA-N 2 1 240.395 1.152 10 30 BDEEMP C[C@H]1CC[N@@H+](Cc2ccccc2C#CC[NH3+])C1 ZINC000049609458 177165197 /nfs/dbraw/zinc/16/51/97/177165197.db2.gz QYHPALOPNQMZKF-ZDUSSCGKSA-N 2 1 228.339 1.839 10 30 BDEEMP CC#CC[N@@H+]1CCCC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000174882686 534708658 /nfs/dbraw/zinc/70/86/58/534708658.db2.gz VLKJEPUUYWVXLR-OAHLLOKOSA-N 2 1 249.402 1.112 10 30 BDEEMP CC#CC[N@H+]1CCCC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000174882686 534708660 /nfs/dbraw/zinc/70/86/60/534708660.db2.gz VLKJEPUUYWVXLR-OAHLLOKOSA-N 2 1 249.402 1.112 10 30 BDEEMP C=C(Cl)C[NH2+][C@@H](C)[C@H]1CCC[NH2+]C1 ZINC000711019519 712274917 /nfs/dbraw/zinc/27/49/17/712274917.db2.gz CKCWOVJSSABPRH-UWVGGRQHSA-N 2 1 202.729 1.717 10 30 BDEEMP C=CC[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000105876428 358437062 /nfs/dbraw/zinc/43/70/62/358437062.db2.gz PFRIPULTRVFUQN-UHFFFAOYSA-N 2 1 219.332 1.861 10 30 BDEEMP C[N@H+]1CC[C@H](C[NH2+]Cc2ccc(C#N)cc2)C1 ZINC000037645942 173147320 /nfs/dbraw/zinc/14/73/20/173147320.db2.gz XQGJZAIDPYCHGP-CQSZACIVSA-N 2 1 229.327 1.600 10 30 BDEEMP C[C@@H]1CCC[N@H+]1Cc1ccc(C#CC[NH3+])cc1 ZINC000049608282 176108634 /nfs/dbraw/zinc/10/86/34/176108634.db2.gz PMCPEQVGTOLZMH-CYBMUJFWSA-N 2 1 228.339 1.981 10 30 BDEEMP C[C@H]1C[N@H+](Cc2cccc(C#CC[NH3+])c2)CCO1 ZINC000049608502 177263559 /nfs/dbraw/zinc/26/35/59/177263559.db2.gz XWFIPEYOCRBNAL-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1C[N@@H+](Cc2cccc(C#CC[NH3+])c2)CCO1 ZINC000049608502 177263561 /nfs/dbraw/zinc/26/35/61/177263561.db2.gz XWFIPEYOCRBNAL-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C#CC[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178300527 188081317 /nfs/dbraw/zinc/08/13/17/188081317.db2.gz LSFIZTAQLCDNDM-GFCCVEGCSA-N 2 1 203.289 1.289 10 30 BDEEMP C#CC[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178300527 188081318 /nfs/dbraw/zinc/08/13/18/188081318.db2.gz LSFIZTAQLCDNDM-GFCCVEGCSA-N 2 1 203.289 1.289 10 30 BDEEMP CC#CC[N@@H+]1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1 ZINC000051664457 188156772 /nfs/dbraw/zinc/15/67/72/188156772.db2.gz IFTUNFHAHLJWGI-OLZOCXBDSA-N 2 1 206.333 1.474 10 30 BDEEMP CC#CC[N@H+]1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1 ZINC000051664457 188156774 /nfs/dbraw/zinc/15/67/74/188156774.db2.gz IFTUNFHAHLJWGI-OLZOCXBDSA-N 2 1 206.333 1.474 10 30 BDEEMP N#C[C@H]1CCC[C@H]1NC[C@@H]1CC[N@H+](C2CC2)C1 ZINC000054825747 181069945 /nfs/dbraw/zinc/06/99/45/181069945.db2.gz WFONYVCMTRRFHH-OUCADQQQSA-N 2 1 233.359 1.753 10 30 BDEEMP N/C(CCCC[N@H+]1CCCC[C@H]1CCO)=N/O ZINC000049580137 181182845 /nfs/dbraw/zinc/18/28/45/181182845.db2.gz ODBDVXBRMRHXLV-NSHDSACASA-N 2 1 243.351 1.140 10 30 BDEEMP C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2CCS ZINC000306570000 360450217 /nfs/dbraw/zinc/45/02/17/360450217.db2.gz XRVMRCQQRIPGSR-ZJUUUORDSA-N 2 1 200.351 1.085 10 30 BDEEMP C[N@H+]1CC[C@H]2CC[C@@H](C1)N2CCS ZINC000306570000 360450222 /nfs/dbraw/zinc/45/02/22/360450222.db2.gz XRVMRCQQRIPGSR-ZJUUUORDSA-N 2 1 200.351 1.085 10 30 BDEEMP C[C@@H]1C[C@H](N[C@@H]2CCC[C@H]2C#N)CC[N@H+]1C ZINC000252217944 370003009 /nfs/dbraw/zinc/00/30/09/370003009.db2.gz ZQOSDBGYQBCYOL-YVECIDJPSA-N 2 1 221.348 1.751 10 30 BDEEMP CC#CC[N@H+](C)C[C@H]1CCc2[nH+]ccn2C1 ZINC000328652236 371135904 /nfs/dbraw/zinc/13/59/04/371135904.db2.gz WGBNVYITQGTFGS-GFCCVEGCSA-N 2 1 217.316 1.401 10 30 BDEEMP CC#CC[N@@H+](C)C[C@H]1CCc2[nH+]ccn2C1 ZINC000328652236 371135907 /nfs/dbraw/zinc/13/59/07/371135907.db2.gz WGBNVYITQGTFGS-GFCCVEGCSA-N 2 1 217.316 1.401 10 30 BDEEMP C#CC[N@@H+]1CC[C@@H](CNc2cccc(C)[nH+]2)C1 ZINC000195516152 387921772 /nfs/dbraw/zinc/92/17/72/387921772.db2.gz AJLYIYGZTIIUIJ-ZDUSSCGKSA-N 2 1 229.327 1.757 10 30 BDEEMP CNC(=[NH2+])N[C@H]1C[C@@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000270325101 135364924 /nfs/dbraw/zinc/36/49/24/135364924.db2.gz XUVLOJPCWNZMNT-YPMHNXCESA-N 2 1 246.358 1.184 10 30 BDEEMP CNC(=[NH2+])N[C@@H]1C[C@@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000270325099 135365085 /nfs/dbraw/zinc/36/50/85/135365085.db2.gz XUVLOJPCWNZMNT-DGCLKSJQSA-N 2 1 246.358 1.184 10 30 BDEEMP C#CCC[N@H+](CC)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000040748234 166135609 /nfs/dbraw/zinc/13/56/09/166135609.db2.gz FMJCAKXORWVUGD-FUNVUKJBSA-N 2 1 206.333 1.615 10 30 BDEEMP N#Cc1cccc(C[N@@H+]2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)c1 ZINC000381301033 344492783 /nfs/dbraw/zinc/49/27/83/344492783.db2.gz AMLKNNYMSRGVCD-ZNMIVQPWSA-N 2 1 241.338 1.727 10 30 BDEEMP N#CCCC[N@H+]1CCC[C@@H]([C@H]2CCC[NH2+]2)C1 ZINC000037918010 181036138 /nfs/dbraw/zinc/03/61/38/181036138.db2.gz HLAMJFKBBKQREY-CHWSQXEVSA-N 2 1 221.348 1.754 10 30 BDEEMP C=CC[N@H+]1CCCC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000136064530 358861503 /nfs/dbraw/zinc/86/15/03/358861503.db2.gz VBWBHOMNBOYLGQ-CQSZACIVSA-N 2 1 237.391 1.274 10 30 BDEEMP C=CC[N@@H+]1CCCC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000136064530 358861506 /nfs/dbraw/zinc/86/15/06/358861506.db2.gz VBWBHOMNBOYLGQ-CQSZACIVSA-N 2 1 237.391 1.274 10 30 BDEEMP [NH3+]CC#Cc1cccc(C[N@H+]2C[C@H]3CC[C@@H]2C3)c1 ZINC000049716605 181345788 /nfs/dbraw/zinc/34/57/88/181345788.db2.gz MOTUZHNSGUQSFP-JKSUJKDBSA-N 2 1 240.350 1.981 10 30 BDEEMP C[N@@H+](Cc1ccc(C#N)cc1)C[C@H]1CC[NH+](C)C1 ZINC000071189102 173142966 /nfs/dbraw/zinc/14/29/66/173142966.db2.gz SZZOAFGEOWRXGH-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP C[N@H+](Cc1ccc(C#N)cc1)C[C@H]1CC[NH+](C)C1 ZINC000071189102 173142969 /nfs/dbraw/zinc/14/29/69/173142969.db2.gz SZZOAFGEOWRXGH-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1ccc(C#N)cc1)C[C@H]1CC[N@H+](C)C1 ZINC000071189102 173142972 /nfs/dbraw/zinc/14/29/72/173142972.db2.gz SZZOAFGEOWRXGH-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1ccc(C#N)cc1)C[C@H]1CC[N@@H+](C)C1 ZINC000071189102 173142976 /nfs/dbraw/zinc/14/29/76/173142976.db2.gz SZZOAFGEOWRXGH-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP N#CCCCC[N@@H+]1CCC[C@@]12CC[NH2+]C2 ZINC000757135573 643275156 /nfs/dbraw/zinc/27/51/56/643275156.db2.gz VNWXFCXEDICLOZ-LBPRGKRZSA-N 2 1 207.321 1.508 10 30 BDEEMP N#CCCCC[N@H+]1CCC[C@@]12CC[NH2+]C2 ZINC000757135573 643275158 /nfs/dbraw/zinc/27/51/58/643275158.db2.gz VNWXFCXEDICLOZ-LBPRGKRZSA-N 2 1 207.321 1.508 10 30 BDEEMP C#CC[N@H+](CCC)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000040748523 166170286 /nfs/dbraw/zinc/17/02/86/166170286.db2.gz NSMBRJXYBMYMFE-FUNVUKJBSA-N 2 1 206.333 1.615 10 30 BDEEMP C#CCN1CC[C@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195281790 353741770 /nfs/dbraw/zinc/74/17/70/353741770.db2.gz VKIPUWGTRYDDMJ-OAHLLOKOSA-N 2 1 243.354 1.469 10 30 BDEEMP C#CCN1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195281790 353741771 /nfs/dbraw/zinc/74/17/71/353741771.db2.gz VKIPUWGTRYDDMJ-OAHLLOKOSA-N 2 1 243.354 1.469 10 30 BDEEMP N#CCCC[N@H+]1CCC[C@H]([C@@H]2CCC[NH2+]2)C1 ZINC000037918013 181036068 /nfs/dbraw/zinc/03/60/68/181036068.db2.gz HLAMJFKBBKQREY-STQMWFEESA-N 2 1 221.348 1.754 10 30 BDEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NC1CCCC1 ZINC000263239056 135341734 /nfs/dbraw/zinc/34/17/34/135341734.db2.gz KNNTXDBWLHGLDA-LBPRGKRZSA-N 2 1 238.379 1.188 10 30 BDEEMP CCc1[nH+]ccn1Cc1ccc(C#CC[NH3+])cc1 ZINC000049610281 172027695 /nfs/dbraw/zinc/02/76/95/172027695.db2.gz LFIYNJNCXAZENV-UHFFFAOYSA-N 2 1 239.322 1.804 10 30 BDEEMP C[C@@H]1C[N@H+](Cc2ccccc2C#CC[NH3+])CCO1 ZINC000049608489 176305832 /nfs/dbraw/zinc/30/58/32/176305832.db2.gz KRYSPWDAELHVAD-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@@H]1C[N@@H+](Cc2ccccc2C#CC[NH3+])CCO1 ZINC000049608489 176305834 /nfs/dbraw/zinc/30/58/34/176305834.db2.gz KRYSPWDAELHVAD-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1CC[N@@H+](Cc2ccc(C#CC[NH3+])cc2)C1 ZINC000049609462 177162810 /nfs/dbraw/zinc/16/28/10/177162810.db2.gz CXRDYXLUFFPQLJ-ZDUSSCGKSA-N 2 1 228.339 1.839 10 30 BDEEMP C[C@H]1CC[N@@H+](Cc2cccc(C#CC[NH3+])c2)C1 ZINC000049609481 177164910 /nfs/dbraw/zinc/16/49/10/177164910.db2.gz FOZBSKLEXPTFIQ-ZDUSSCGKSA-N 2 1 228.339 1.839 10 30 BDEEMP N#CCCCC[N@H+]1CCCC12CC[NH2+]CC2 ZINC000757130822 586425953 /nfs/dbraw/zinc/42/59/53/586425953.db2.gz OEWZUJDOEQKVMJ-UHFFFAOYSA-N 2 1 221.348 1.898 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000379918481 343655302 /nfs/dbraw/zinc/65/53/02/343655302.db2.gz PJGWWPVWQAQRRD-QWHCGFSZSA-N 2 1 232.331 1.864 10 30 BDEEMP CC(C)C[N@H+]1CCC[C@@H]1CNC1=[NH+]C[C@@H](C)N1 ZINC000262658383 535079166 /nfs/dbraw/zinc/07/91/66/535079166.db2.gz MFTNBJLUNGCOFF-VXGBXAGGSA-N 2 1 238.379 1.044 10 30 BDEEMP NC(=[NH2+])N=NC1CCC[N@H+](Cc2ccccc2)C1 ZINC000107201623 369338412 /nfs/dbraw/zinc/33/84/12/369338412.db2.gz HAHYZKIIGZSKSB-VBKFSLOCSA-N 2 1 245.330 1.121 10 30 BDEEMP NC(=[NH2+])N=NC1CCC[N@@H+](Cc2ccccc2)C1 ZINC000107201623 369338417 /nfs/dbraw/zinc/33/84/17/369338417.db2.gz HAHYZKIIGZSKSB-VBKFSLOCSA-N 2 1 245.330 1.121 10 30 BDEEMP C[C@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@@H]1C[NH3+] ZINC000602023558 369737680 /nfs/dbraw/zinc/73/76/80/369737680.db2.gz XRNDDBNHQKNEIS-FZMZJTMJSA-N 2 1 229.327 1.585 10 30 BDEEMP C[N@H+]1CC[C@@H](C[NH2+]Cc2ccc(C#N)cc2)C1 ZINC000037645943 173115531 /nfs/dbraw/zinc/11/55/31/173115531.db2.gz XQGJZAIDPYCHGP-AWEZNQCLSA-N 2 1 229.327 1.600 10 30 BDEEMP C[C@H]1CC[N@@H+](Cc2ccc(C#CC[NH3+])cc2F)C1 ZINC000049609477 177163728 /nfs/dbraw/zinc/16/37/28/177163728.db2.gz JQFGKWZXESTUTK-LBPRGKRZSA-N 2 1 246.329 1.978 10 30 BDEEMP C[C@H]1C[N@H+](Cc2ccccc2C#CC[NH3+])CCO1 ZINC000049608490 177266085 /nfs/dbraw/zinc/26/60/85/177266085.db2.gz KRYSPWDAELHVAD-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1C[N@@H+](Cc2ccccc2C#CC[NH3+])CCO1 ZINC000049608490 177266086 /nfs/dbraw/zinc/26/60/86/177266086.db2.gz KRYSPWDAELHVAD-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1CC(N=NC(N)=[NH2+])C[N@H+]1Cc1ccccc1 ZINC000306903972 351319469 /nfs/dbraw/zinc/31/94/69/351319469.db2.gz JKWKPNSOMXPYBR-HPCMQXCGSA-N 2 1 245.330 1.120 10 30 BDEEMP Cc1[nH+]ccn1Cc1ccccc1C#CC[NH3+] ZINC000049610085 180269110 /nfs/dbraw/zinc/26/91/10/180269110.db2.gz VBAMHFIZPSEBMX-UHFFFAOYSA-N 2 1 225.295 1.550 10 30 BDEEMP CC(C)[N@@H+](CCO)Cc1cccc(C#CC[NH3+])c1 ZINC000042480660 188217138 /nfs/dbraw/zinc/21/71/38/188217138.db2.gz QEGQQFDQDJYRQF-UHFFFAOYSA-N 2 1 246.354 1.200 10 30 BDEEMP CCC[N@@H+](C)Cc1ccc(F)cc1C#CC[NH3+] ZINC000049608981 169081459 /nfs/dbraw/zinc/08/14/59/169081459.db2.gz VYANFKZUGXINFD-UHFFFAOYSA-N 2 1 234.318 1.978 10 30 BDEEMP C[C@@H]1COCC[N@@H+]1Cc1ccc(C#CC[NH3+])cc1 ZINC000049609129 176337484 /nfs/dbraw/zinc/33/74/84/176337484.db2.gz YHNMSIIBHIZJCM-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@@H]1COCC[N@H+]1Cc1ccc(C#CC[NH3+])cc1 ZINC000049609129 176337486 /nfs/dbraw/zinc/33/74/86/176337486.db2.gz YHNMSIIBHIZJCM-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP CC(C)[N@@H+](C)Cc1cc(C#CC[NH3+])cs1 ZINC000043688821 582806056 /nfs/dbraw/zinc/80/60/56/582806056.db2.gz ZRDVHVAFBIYCQJ-UHFFFAOYSA-N 2 1 222.357 1.899 10 30 BDEEMP C=C(Cl)C[NH2+][C@@H](C)[C@@H]1CCC[NH2+]C1 ZINC000711019521 712274846 /nfs/dbraw/zinc/27/48/46/712274846.db2.gz CKCWOVJSSABPRH-VHSXEESVSA-N 2 1 202.729 1.717 10 30 BDEEMP C#CC[N@H+]1CCC[C@H](n2cc[nH+]c2CC)C1 ZINC000105896684 136363920 /nfs/dbraw/zinc/36/39/20/136363920.db2.gz FZMVBSRFLAGFPU-LBPRGKRZSA-N 2 1 217.316 1.716 10 30 BDEEMP C#CC[N@@H+]1CCC[C@H](n2cc[nH+]c2CC)C1 ZINC000105896684 136363921 /nfs/dbraw/zinc/36/39/21/136363921.db2.gz FZMVBSRFLAGFPU-LBPRGKRZSA-N 2 1 217.316 1.716 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000379918474 343655429 /nfs/dbraw/zinc/65/54/29/343655429.db2.gz PJGWWPVWQAQRRD-CHWSQXEVSA-N 2 1 232.331 1.864 10 30 BDEEMP CC#CCC[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000155117162 345068260 /nfs/dbraw/zinc/06/82/60/345068260.db2.gz SIHXHKUIQMDGQJ-UHFFFAOYSA-N 2 1 220.360 1.960 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@H]1CCC[C@@H]1C#N ZINC000390570138 347395749 /nfs/dbraw/zinc/39/57/49/347395749.db2.gz NAPRPHJUAZCTBL-NEPJUHHUSA-N 2 1 218.304 1.473 10 30 BDEEMP C[N@H+]1CCC[C@@H]2C[NH+](CCS)CC[C@H]21 ZINC000227354100 350493806 /nfs/dbraw/zinc/49/38/06/350493806.db2.gz URRKIBZWJKBKQV-GHMZBOCLSA-N 2 1 214.378 1.332 10 30 BDEEMP C[NH+]1CCC[C@@H]2C[N@H+](CCS)CC[C@H]21 ZINC000227354100 350493810 /nfs/dbraw/zinc/49/38/10/350493810.db2.gz URRKIBZWJKBKQV-GHMZBOCLSA-N 2 1 214.378 1.332 10 30 BDEEMP C[NH+]1CCC[C@@H]2C[N@@H+](CCS)CC[C@H]21 ZINC000227354100 350493813 /nfs/dbraw/zinc/49/38/13/350493813.db2.gz URRKIBZWJKBKQV-GHMZBOCLSA-N 2 1 214.378 1.332 10 30 BDEEMP CC[C@@H]1CO[C@H](C)C[N@H+]1CCCC/C(N)=N/O ZINC000049580258 171112867 /nfs/dbraw/zinc/11/28/67/171112867.db2.gz ZWRUICGEJAPMQQ-GHMZBOCLSA-N 2 1 243.351 1.402 10 30 BDEEMP COCC[N@@H+](C)Cc1ccc(C#CC[NH3+])cc1 ZINC000049609871 174281158 /nfs/dbraw/zinc/28/11/58/174281158.db2.gz AGLHZWWLEUHYHE-UHFFFAOYSA-N 2 1 232.327 1.075 10 30 BDEEMP CC[NH+]=C(N[C@@H]1C[N@H+](C(C)C)C[C@H]1C)N(C)C ZINC000261942726 535265580 /nfs/dbraw/zinc/26/55/80/535265580.db2.gz DYSXRLXWUIVUTM-VXGBXAGGSA-N 2 1 240.395 1.242 10 30 BDEEMP CC[N@@H+](C)Cc1ccc(C#CC[NH3+])s1 ZINC000043683595 343700576 /nfs/dbraw/zinc/70/05/76/343700576.db2.gz MMGQLQJHDDMFNX-UHFFFAOYSA-N 2 1 208.330 1.510 10 30 BDEEMP C(=[NH+]/CCN1CC[NH2+]CC1)\c1ccccc1 ZINC000034099712 350463717 /nfs/dbraw/zinc/46/37/17/350463717.db2.gz QFYFBDXZTPGLIB-NTCAYCPXSA-N 2 1 217.316 1.011 10 30 BDEEMP C=C(Br)C[NH+]1CCC(C[NH3+])CC1 ZINC000044514506 188217008 /nfs/dbraw/zinc/21/70/08/188217008.db2.gz MWGSNUONTAPDAZ-UHFFFAOYSA-N 2 1 233.153 1.566 10 30 BDEEMP N#CCCC[N@H+]1CCC[C@H]([C@H]2CCC[NH2+]2)C1 ZINC000037918012 181036110 /nfs/dbraw/zinc/03/61/10/181036110.db2.gz HLAMJFKBBKQREY-QWHCGFSZSA-N 2 1 221.348 1.754 10 30 BDEEMP C=C(Cl)C[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 ZINC000306439690 359943503 /nfs/dbraw/zinc/94/35/03/359943503.db2.gz ANYVCNMOASYROK-ZJUUUORDSA-N 2 1 200.713 1.280 10 30 BDEEMP C=C(Cl)C[N@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 ZINC000306439690 359943508 /nfs/dbraw/zinc/94/35/08/359943508.db2.gz ANYVCNMOASYROK-ZJUUUORDSA-N 2 1 200.713 1.280 10 30 BDEEMP N#CC1(c2ccccn2)CC[NH+](CCC[NH3+])CC1 ZINC000138163625 368412849 /nfs/dbraw/zinc/41/28/49/368412849.db2.gz LMQZTXSXXHTDFK-UHFFFAOYSA-N 2 1 244.342 1.288 10 30 BDEEMP C[C@H]1CC[N@@H+](Cc2ccc(F)cc2C#CC[NH3+])C1 ZINC000049609486 177163023 /nfs/dbraw/zinc/16/30/23/177163023.db2.gz WMIQXAWRQRQZRZ-LBPRGKRZSA-N 2 1 246.329 1.978 10 30 BDEEMP C#CCC[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000146705957 345984494 /nfs/dbraw/zinc/98/44/94/345984494.db2.gz NMTQQLAGZCOQFF-UHFFFAOYSA-N 2 1 206.333 1.570 10 30 BDEEMP Cc1[nH+]ccn1Cc1cccc(C#CC[NH3+])c1 ZINC000049610090 180270422 /nfs/dbraw/zinc/27/04/22/180270422.db2.gz CLYKCPRKZREKSD-UHFFFAOYSA-N 2 1 225.295 1.550 10 30 BDEEMP [NH3+]CC#Cc1ccccc1C[N@H+]1C[C@H]2CC[C@@H]1C2 ZINC000049716599 181346727 /nfs/dbraw/zinc/34/67/27/181346727.db2.gz NBRGBIYAIBOZEQ-XJKSGUPXSA-N 2 1 240.350 1.981 10 30 BDEEMP CC#CC[N@H+](C)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000328652238 371135705 /nfs/dbraw/zinc/13/57/05/371135705.db2.gz WGBNVYITQGTFGS-LBPRGKRZSA-N 2 1 217.316 1.401 10 30 BDEEMP CC#CC[N@@H+](C)C[C@@H]1CCc2[nH+]ccn2C1 ZINC000328652238 371135708 /nfs/dbraw/zinc/13/57/08/371135708.db2.gz WGBNVYITQGTFGS-LBPRGKRZSA-N 2 1 217.316 1.401 10 30 BDEEMP N#CCCC[NH+]1CCN(c2cc[nH+]cc2N)CC1 ZINC000035081410 132337562 /nfs/dbraw/zinc/33/75/62/132337562.db2.gz FLRDJCNCKGLQIN-UHFFFAOYSA-N 2 1 245.330 1.090 10 30 BDEEMP CCc1[nH+]ccn1Cc1ccccc1C#CC[NH3+] ZINC000049610280 172028327 /nfs/dbraw/zinc/02/83/27/172028327.db2.gz ZNNWGQDHUCIXEI-UHFFFAOYSA-N 2 1 239.322 1.804 10 30 BDEEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC1CC1 ZINC000130556815 591481973 /nfs/dbraw/zinc/48/19/73/591481973.db2.gz CZUDJIWBQHLFBT-GFCCVEGCSA-N 2 1 238.379 1.174 10 30 BDEEMP N/C(CCCC[N@H+]1CCc2ccccc2C1)=N/O ZINC000049580126 181182399 /nfs/dbraw/zinc/18/23/99/181182399.db2.gz KTZBNLAXDZQULP-UHFFFAOYSA-N 2 1 247.342 1.961 10 30 BDEEMP C=C(Cl)C[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 ZINC000306439689 359943200 /nfs/dbraw/zinc/94/32/00/359943200.db2.gz ANYVCNMOASYROK-VHSXEESVSA-N 2 1 200.713 1.280 10 30 BDEEMP C=C(Cl)C[N@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 ZINC000306439689 359943208 /nfs/dbraw/zinc/94/32/08/359943208.db2.gz ANYVCNMOASYROK-VHSXEESVSA-N 2 1 200.713 1.280 10 30 BDEEMP N#Cc1ccccc1C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000310935196 370373075 /nfs/dbraw/zinc/37/30/75/370373075.db2.gz IGPKOZKJHAABMZ-KKUMJFAQSA-N 2 1 241.338 1.727 10 30 BDEEMP N#Cc1ccccc1C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000310935196 370373080 /nfs/dbraw/zinc/37/30/80/370373080.db2.gz IGPKOZKJHAABMZ-KKUMJFAQSA-N 2 1 241.338 1.727 10 30 BDEEMP N#Cc1ccccc1C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000310935198 370373129 /nfs/dbraw/zinc/37/31/29/370373129.db2.gz IGPKOZKJHAABMZ-SOUVJXGZSA-N 2 1 241.338 1.727 10 30 BDEEMP N#Cc1ccccc1C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000310935198 370373133 /nfs/dbraw/zinc/37/31/33/370373133.db2.gz IGPKOZKJHAABMZ-SOUVJXGZSA-N 2 1 241.338 1.727 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@H]1CCC[C@H]1C#N ZINC000390570142 371217599 /nfs/dbraw/zinc/21/75/99/371217599.db2.gz NAPRPHJUAZCTBL-RYUDHWBXSA-N 2 1 218.304 1.473 10 30 BDEEMP C[C@@H]1C[N@H+](Cc2ccc(C#CC[NH3+])cc2)CCO1 ZINC000049608491 176303694 /nfs/dbraw/zinc/30/36/94/176303694.db2.gz RNHWRCPATUTJLU-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@@H]1C[N@@H+](Cc2ccc(C#CC[NH3+])cc2)CCO1 ZINC000049608491 176303695 /nfs/dbraw/zinc/30/36/95/176303695.db2.gz RNHWRCPATUTJLU-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])N[C@@H]1CC1(C)C ZINC000261965203 535596646 /nfs/dbraw/zinc/59/66/46/535596646.db2.gz AXPYALNMDPMAFM-WDEREUQCSA-N 2 1 238.379 1.174 10 30 BDEEMP C[N@@H+](Cc1cc(C#CC[NH3+])cs1)C1CC1 ZINC000043688886 582806135 /nfs/dbraw/zinc/80/61/35/582806135.db2.gz LOXNKSRATJYERH-UHFFFAOYSA-N 2 1 220.341 1.653 10 30 BDEEMP C#CC[NH+]1CCC(NCc2ccco2)CC1 ZINC000037184266 188324618 /nfs/dbraw/zinc/32/46/18/188324618.db2.gz FMPHTBHGHSAARV-UHFFFAOYSA-N 2 1 218.300 1.467 10 30 BDEEMP N#Cc1ccc(OCC[NH+]2CCC([NH3+])CC2)cc1 ZINC000036754659 181127436 /nfs/dbraw/zinc/12/74/36/181127436.db2.gz CCPLBHZEQPOJRU-UHFFFAOYSA-N 2 1 245.326 1.360 10 30 BDEEMP CN(Cc1cccc(C#N)c1)C[C@@H]1CC[N@@H+](C)C1 ZINC000071189111 173113546 /nfs/dbraw/zinc/11/35/46/173113546.db2.gz IQHUDPHOLXHXMN-OAHLLOKOSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1cccc(C#N)c1)C[C@@H]1CC[N@H+](C)C1 ZINC000071189111 173113553 /nfs/dbraw/zinc/11/35/53/173113553.db2.gz IQHUDPHOLXHXMN-OAHLLOKOSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1cccc(C#N)c1)C[C@@H]1CC[N@@H+](C)C1 ZINC000071189111 173113555 /nfs/dbraw/zinc/11/35/55/173113555.db2.gz IQHUDPHOLXHXMN-OAHLLOKOSA-N 2 1 243.354 1.942 10 30 BDEEMP C[C@@H]1CC[N@@H+](Cc2ccc(C#CC[NH3+])cc2)C1 ZINC000049609459 176174164 /nfs/dbraw/zinc/17/41/64/176174164.db2.gz CXRDYXLUFFPQLJ-CYBMUJFWSA-N 2 1 228.339 1.839 10 30 BDEEMP CNC(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)=[NH+]C ZINC000306652016 361861540 /nfs/dbraw/zinc/86/15/40/361861540.db2.gz IFLRLJVRVHELHU-CYBMUJFWSA-N 2 1 246.358 1.056 10 30 BDEEMP CNC(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)=[NH+]C ZINC000306652016 361861542 /nfs/dbraw/zinc/86/15/42/361861542.db2.gz IFLRLJVRVHELHU-CYBMUJFWSA-N 2 1 246.358 1.056 10 30 BDEEMP C=C(Cl)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000306309553 359590798 /nfs/dbraw/zinc/59/07/98/359590798.db2.gz PFBLRFCYEUYOJH-IVZWLZJFSA-N 2 1 200.713 1.408 10 30 BDEEMP C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000306309553 359590801 /nfs/dbraw/zinc/59/08/01/359590801.db2.gz PFBLRFCYEUYOJH-IVZWLZJFSA-N 2 1 200.713 1.408 10 30 BDEEMP C[C@@H]1C[N@H+](Cc2ccccc2C#N)C[C@@H]1C[NH3+] ZINC000601326054 369621314 /nfs/dbraw/zinc/62/13/14/369621314.db2.gz ISOSRPDSLUMTEZ-RISCZKNCSA-N 2 1 229.327 1.585 10 30 BDEEMP C[C@@H]1C[N@@H+](Cc2ccccc2C#N)C[C@@H]1C[NH3+] ZINC000601326054 369621319 /nfs/dbraw/zinc/62/13/19/369621319.db2.gz ISOSRPDSLUMTEZ-RISCZKNCSA-N 2 1 229.327 1.585 10 30 BDEEMP CC#CC[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000119183906 134225567 /nfs/dbraw/zinc/22/55/67/134225567.db2.gz WXROGOPBBOMTKQ-ZDUSSCGKSA-N 2 1 238.375 1.034 10 30 BDEEMP C[NH+]=C(NCC1CCC1)NC[C@H]1CCC[N@H+]1C ZINC000262701645 135314861 /nfs/dbraw/zinc/31/48/61/135314861.db2.gz IFBJFQDWFOQTCN-GFCCVEGCSA-N 2 1 238.379 1.046 10 30 BDEEMP N#CCCCC[N@H+]1CCC[C@@]12CCC[NH2+]C2 ZINC000757135119 582514338 /nfs/dbraw/zinc/51/43/38/582514338.db2.gz ZFYLQMVKHYYUJC-CYBMUJFWSA-N 2 1 221.348 1.898 10 30 BDEEMP C=C(Cl)C[NH2+][C@H](C)[C@@H]1CCC[NH2+]C1 ZINC000711019517 712274828 /nfs/dbraw/zinc/27/48/28/712274828.db2.gz CKCWOVJSSABPRH-NXEZZACHSA-N 2 1 202.729 1.717 10 30 BDEEMP C[C@H](CC#N)[NH+]1CCC(C[NH+](C)C)CC1 ZINC000042393707 136272628 /nfs/dbraw/zinc/27/26/28/136272628.db2.gz XZLSCNSFUQVDHD-LLVKDONJSA-N 2 1 209.337 1.562 10 30 BDEEMP N#Cc1cccc(C[N@@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)c1 ZINC000381301021 344492867 /nfs/dbraw/zinc/49/28/67/344492867.db2.gz AMLKNNYMSRGVCD-KKUMJFAQSA-N 2 1 241.338 1.727 10 30 BDEEMP C[C@@H]1C[C@H](N[C@H]2CCC[C@H]2C#N)CC[N@H+]1C ZINC000252217943 370002775 /nfs/dbraw/zinc/00/27/75/370002775.db2.gz ZQOSDBGYQBCYOL-XQHKEYJVSA-N 2 1 221.348 1.751 10 30 BDEEMP C[C@@H]1CC(N=NC(N)=[NH2+])C[N@H+]1Cc1ccccc1 ZINC000306903973 351319908 /nfs/dbraw/zinc/31/99/08/351319908.db2.gz JKWKPNSOMXPYBR-YZWBREFASA-N 2 1 245.330 1.120 10 30 BDEEMP CCC[N@@H+](CCO)Cc1ccc(C#CC[NH3+])cc1 ZINC000049609657 169167530 /nfs/dbraw/zinc/16/75/30/169167530.db2.gz YWOUDQDUZKWGIS-UHFFFAOYSA-N 2 1 246.354 1.201 10 30 BDEEMP CC[N@@H+](C)Cc1sccc1C#CC[NH3+] ZINC000043683596 343700625 /nfs/dbraw/zinc/70/06/25/343700625.db2.gz IIQDNMKINDWFCS-UHFFFAOYSA-N 2 1 208.330 1.510 10 30 BDEEMP CCC[N@@H+](C)Cc1ccc(F)c(C#CC[NH3+])c1 ZINC000049608982 169080907 /nfs/dbraw/zinc/08/09/07/169080907.db2.gz PMSLOBXPBDHQGV-UHFFFAOYSA-N 2 1 234.318 1.978 10 30 BDEEMP C#CC[N@H+]1CCC[C@@H](n2cc[nH+]c2CC)C1 ZINC000105896681 533155809 /nfs/dbraw/zinc/15/58/09/533155809.db2.gz FZMVBSRFLAGFPU-GFCCVEGCSA-N 2 1 217.316 1.716 10 30 BDEEMP C#CC[N@@H+]1CCC[C@@H](n2cc[nH+]c2CC)C1 ZINC000105896681 533155814 /nfs/dbraw/zinc/15/58/14/533155814.db2.gz FZMVBSRFLAGFPU-GFCCVEGCSA-N 2 1 217.316 1.716 10 30 BDEEMP CC#CC[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000119183755 134225451 /nfs/dbraw/zinc/22/54/51/134225451.db2.gz WXROGOPBBOMTKQ-CYBMUJFWSA-N 2 1 238.375 1.034 10 30 BDEEMP CNC(=[NH2+])N[C@@H]1C[C@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000270325100 135364980 /nfs/dbraw/zinc/36/49/80/135364980.db2.gz XUVLOJPCWNZMNT-WCQYABFASA-N 2 1 246.358 1.184 10 30 BDEEMP CC#CC[NH+]1CCC(Cc2[nH+]ccn2C)CC1 ZINC000119236345 358461215 /nfs/dbraw/zinc/46/12/15/358461215.db2.gz PKKZPGQFIIEMRK-UHFFFAOYSA-N 2 1 231.343 1.698 10 30 BDEEMP CC[N@@H+](C)Cc1cc(C#CC[NH3+])cs1 ZINC000043688881 352639310 /nfs/dbraw/zinc/63/93/10/352639310.db2.gz OVVPUBHOJTUEEK-UHFFFAOYSA-N 2 1 208.330 1.510 10 30 BDEEMP CC#CC[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178331855 188253047 /nfs/dbraw/zinc/25/30/47/188253047.db2.gz JECPGZDRMSEGGU-ZDUSSCGKSA-N 2 1 217.316 1.679 10 30 BDEEMP CC#CC[N@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178331855 188253049 /nfs/dbraw/zinc/25/30/49/188253049.db2.gz JECPGZDRMSEGGU-ZDUSSCGKSA-N 2 1 217.316 1.679 10 30 BDEEMP C#CCN1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1 ZINC000195281774 353741229 /nfs/dbraw/zinc/74/12/29/353741229.db2.gz VKIPUWGTRYDDMJ-HNNXBMFYSA-N 2 1 243.354 1.469 10 30 BDEEMP C#CCN1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195281774 353741233 /nfs/dbraw/zinc/74/12/33/353741233.db2.gz VKIPUWGTRYDDMJ-HNNXBMFYSA-N 2 1 243.354 1.469 10 30 BDEEMP Cn1cc[nH+]c1CC1CC[NH+](CCCC#N)CC1 ZINC000105875947 358436981 /nfs/dbraw/zinc/43/69/81/358436981.db2.gz GVFMDZBIANHPMF-UHFFFAOYSA-N 2 1 246.358 1.978 10 30 BDEEMP C=C(Cl)C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000306439688 359943897 /nfs/dbraw/zinc/94/38/97/359943897.db2.gz ANYVCNMOASYROK-UWVGGRQHSA-N 2 1 200.713 1.280 10 30 BDEEMP C=C(Cl)C[N@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000306439688 359943903 /nfs/dbraw/zinc/94/39/03/359943903.db2.gz ANYVCNMOASYROK-UWVGGRQHSA-N 2 1 200.713 1.280 10 30 BDEEMP C[N@@H+]1C[C@@H]2C[NH+](CCCCC#N)C[C@@H]2C1 ZINC000193612547 387859019 /nfs/dbraw/zinc/85/90/19/387859019.db2.gz MQQZGLWUDXYQHW-TXEJJXNPSA-N 2 1 207.321 1.174 10 30 BDEEMP C[NH+]1C[C@@H]2C[N@@H+](CCCCC#N)C[C@@H]2C1 ZINC000193612547 387859022 /nfs/dbraw/zinc/85/90/22/387859022.db2.gz MQQZGLWUDXYQHW-TXEJJXNPSA-N 2 1 207.321 1.174 10 30 BDEEMP CC1=CC[N@H+](CCNC(=[NH2+])NCC(C)C)CC1 ZINC000262280425 135290049 /nfs/dbraw/zinc/29/00/49/135290049.db2.gz IXKCUIDECCWHSB-UHFFFAOYSA-N 2 1 238.379 1.199 10 30 BDEEMP CC1=CC[N@@H+](CCNC(=[NH2+])NCC(C)C)CC1 ZINC000262280425 135290051 /nfs/dbraw/zinc/29/00/51/135290051.db2.gz IXKCUIDECCWHSB-UHFFFAOYSA-N 2 1 238.379 1.199 10 30 BDEEMP CC1=CC[N@H+](CCNC(=[NH2+])NC2CCC2)CC1 ZINC000263050406 135329362 /nfs/dbraw/zinc/32/93/62/135329362.db2.gz DKBYGZNCMJNJCQ-UHFFFAOYSA-N 2 1 236.363 1.095 10 30 BDEEMP CC1=CC[N@@H+](CCNC(=[NH2+])NC2CCC2)CC1 ZINC000263050406 135329363 /nfs/dbraw/zinc/32/93/63/135329363.db2.gz DKBYGZNCMJNJCQ-UHFFFAOYSA-N 2 1 236.363 1.095 10 30 BDEEMP C[N@@H+](Cc1cccc(C#N)c1)C[C@H]1CC[NH+](C)C1 ZINC000071189110 173143676 /nfs/dbraw/zinc/14/36/76/173143676.db2.gz IQHUDPHOLXHXMN-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP C[N@H+](Cc1cccc(C#N)c1)C[C@H]1CC[NH+](C)C1 ZINC000071189110 173143678 /nfs/dbraw/zinc/14/36/78/173143678.db2.gz IQHUDPHOLXHXMN-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1cccc(C#N)c1)C[C@H]1CC[N@H+](C)C1 ZINC000071189110 173143682 /nfs/dbraw/zinc/14/36/82/173143682.db2.gz IQHUDPHOLXHXMN-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1cccc(C#N)c1)C[C@H]1CC[N@@H+](C)C1 ZINC000071189110 173143684 /nfs/dbraw/zinc/14/36/84/173143684.db2.gz IQHUDPHOLXHXMN-HNNXBMFYSA-N 2 1 243.354 1.942 10 30 BDEEMP COc1ccc(C[N@@H+](C)C2CC2)cc1C#CC[NH3+] ZINC000049608887 175094706 /nfs/dbraw/zinc/09/47/06/175094706.db2.gz BLDYBKIUPSMMCK-UHFFFAOYSA-N 2 1 244.338 1.600 10 30 BDEEMP C[C@H]1COCC[N@@H+]1Cc1ccccc1C#CC[NH3+] ZINC000049609128 177292952 /nfs/dbraw/zinc/29/29/52/177292952.db2.gz RVDJSXNVSWCFCH-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1COCC[N@H+]1Cc1ccccc1C#CC[NH3+] ZINC000049609128 177292953 /nfs/dbraw/zinc/29/29/53/177292953.db2.gz RVDJSXNVSWCFCH-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP COCC[N@@H+](C)Cc1ccccc1C#CC[NH3+] ZINC000049609870 174280449 /nfs/dbraw/zinc/28/04/49/174280449.db2.gz CRBJNECHZVCITI-UHFFFAOYSA-N 2 1 232.327 1.075 10 30 BDEEMP C[C@@H]1CC[N@@H+](Cc2ccc(F)c(C#CC[NH3+])c2)C1 ZINC000049609489 176174137 /nfs/dbraw/zinc/17/41/37/176174137.db2.gz KTZJOLOCCHTYSD-GFCCVEGCSA-N 2 1 246.329 1.978 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000379918478 343655116 /nfs/dbraw/zinc/65/51/16/343655116.db2.gz PJGWWPVWQAQRRD-OLZOCXBDSA-N 2 1 232.331 1.864 10 30 BDEEMP N#Cc1cccc(C[N@@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)c1 ZINC000381301029 344492817 /nfs/dbraw/zinc/49/28/17/344492817.db2.gz AMLKNNYMSRGVCD-RRFJBIMHSA-N 2 1 241.338 1.727 10 30 BDEEMP N/C(CCCC[N@@H+](CCO)C1CCCC1)=N/O ZINC000042507723 181183028 /nfs/dbraw/zinc/18/30/28/181183028.db2.gz DGWBVJULCZQDGX-UHFFFAOYSA-N 2 1 243.351 1.140 10 30 BDEEMP C[C@@H]1C[C@H](N[C@@H]2CCC[C@@H]2C#N)CC[N@H+]1C ZINC000156090068 371352851 /nfs/dbraw/zinc/35/28/51/371352851.db2.gz ZQOSDBGYQBCYOL-FDYHWXHSSA-N 2 1 221.348 1.751 10 30 BDEEMP C[N@@H+]1C[C@@H]2C[NH+](CCCC(C)(C)C#N)C[C@@H]2C1 ZINC000193653728 387859839 /nfs/dbraw/zinc/85/98/39/387859839.db2.gz UUHYNFLWBXJFNE-BETUJISGSA-N 2 1 235.375 1.810 10 30 BDEEMP CNC(=[NH2+])N[C@H]1C[C@H](C)[N@@H+](Cc2ccccc2)C1 ZINC000270325097 135365050 /nfs/dbraw/zinc/36/50/50/135365050.db2.gz XUVLOJPCWNZMNT-AAEUAGOBSA-N 2 1 246.358 1.184 10 30 BDEEMP CCN[C@](C)(C#N)CCCN(C)CC[NH+](C)C ZINC000104191195 170169438 /nfs/dbraw/zinc/16/94/38/170169438.db2.gz WNGXEKIYIZMGOZ-ZDUSSCGKSA-N 2 1 240.395 1.152 10 30 BDEEMP C[C@H]1CCC[N@H+]1Cc1ccccc1C#CC[NH3+] ZINC000049608281 177110199 /nfs/dbraw/zinc/11/01/99/177110199.db2.gz NTGHBDRJYYYMNM-ZDUSSCGKSA-N 2 1 228.339 1.981 10 30 BDEEMP C[C@H]1C[N@H+](Cc2ccc(C#CC[NH3+])cc2)CCO1 ZINC000049608492 177262606 /nfs/dbraw/zinc/26/26/06/177262606.db2.gz RNHWRCPATUTJLU-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1C[N@@H+](Cc2ccc(C#CC[NH3+])cc2)CCO1 ZINC000049608492 177262607 /nfs/dbraw/zinc/26/26/07/177262607.db2.gz RNHWRCPATUTJLU-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP CC(C)C[N@H+]1CCC[C@@H]1CNC1=[NH+]C[C@H](C)N1 ZINC000262658382 535078529 /nfs/dbraw/zinc/07/85/29/535078529.db2.gz MFTNBJLUNGCOFF-NWDGAFQWSA-N 2 1 238.379 1.044 10 30 BDEEMP CCC[N@@H+](CCO)Cc1cccc(C#CC[NH3+])c1 ZINC000049609662 169167251 /nfs/dbraw/zinc/16/72/51/169167251.db2.gz GNKFQQNABWMEQY-UHFFFAOYSA-N 2 1 246.354 1.201 10 30 BDEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)NC1CCCC1 ZINC000263239049 135341542 /nfs/dbraw/zinc/34/15/42/135341542.db2.gz KNNTXDBWLHGLDA-GFCCVEGCSA-N 2 1 238.379 1.188 10 30 BDEEMP COCC[NH2+]C[C@H]1CCC[N@H+](CCCC#N)C1 ZINC000104427955 174335112 /nfs/dbraw/zinc/33/51/12/174335112.db2.gz BBEVSSGBFZZFDS-CYBMUJFWSA-N 2 1 239.363 1.238 10 30 BDEEMP COCC[NH2+]C[C@H]1CCC[N@@H+](CCCC#N)C1 ZINC000104427955 174335114 /nfs/dbraw/zinc/33/51/14/174335114.db2.gz BBEVSSGBFZZFDS-CYBMUJFWSA-N 2 1 239.363 1.238 10 30 BDEEMP Cc1[nH+]ccn1Cc1ccc(C#CC[NH3+])cc1 ZINC000049610086 180269070 /nfs/dbraw/zinc/26/90/70/180269070.db2.gz NSQSEIUVFAKACK-UHFFFAOYSA-N 2 1 225.295 1.550 10 30 BDEEMP [NH3+]CC[N@@H+]1CCC2(C1)CCC(CS)CC2 ZINC000095077567 181392204 /nfs/dbraw/zinc/39/22/04/181392204.db2.gz SIPSAECSOLZOSY-UHFFFAOYSA-N 2 1 228.405 1.757 10 30 BDEEMP [NH3+]CC[N@H+]1CCC2(C1)CCC(CS)CC2 ZINC000095077567 181392206 /nfs/dbraw/zinc/39/22/06/181392206.db2.gz SIPSAECSOLZOSY-UHFFFAOYSA-N 2 1 228.405 1.757 10 30 BDEEMP C[C@H]1C[N@H+](Cc2ccccc2C#N)C[C@@H]1C[NH3+] ZINC000601326053 369621539 /nfs/dbraw/zinc/62/15/39/369621539.db2.gz ISOSRPDSLUMTEZ-FZMZJTMJSA-N 2 1 229.327 1.585 10 30 BDEEMP C[C@H]1C[N@@H+](Cc2ccccc2C#N)C[C@@H]1C[NH3+] ZINC000601326053 369621542 /nfs/dbraw/zinc/62/15/42/369621542.db2.gz ISOSRPDSLUMTEZ-FZMZJTMJSA-N 2 1 229.327 1.585 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000390570145 371216900 /nfs/dbraw/zinc/21/69/00/371216900.db2.gz NAPRPHJUAZCTBL-VXGBXAGGSA-N 2 1 218.304 1.473 10 30 BDEEMP CCC[N@@H+](C)Cc1ccc(OC)c(C#CC[NH3+])c1 ZINC000049608977 169080758 /nfs/dbraw/zinc/08/07/58/169080758.db2.gz ZGKAJHSHLAFLJR-UHFFFAOYSA-N 2 1 246.354 1.847 10 30 BDEEMP CC#CC[N@@H+]1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000174882666 134285085 /nfs/dbraw/zinc/28/50/85/134285085.db2.gz VLKJEPUUYWVXLR-HNNXBMFYSA-N 2 1 249.402 1.112 10 30 BDEEMP CC#CC[N@H+]1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000174882666 134285086 /nfs/dbraw/zinc/28/50/86/134285086.db2.gz VLKJEPUUYWVXLR-HNNXBMFYSA-N 2 1 249.402 1.112 10 30 BDEEMP CC1=CC[N@H+](CCNC(=[NH2+])NC(C)(C)C)CC1 ZINC000262313162 135292039 /nfs/dbraw/zinc/29/20/39/135292039.db2.gz QBFGJWCXSUZFGV-UHFFFAOYSA-N 2 1 238.379 1.341 10 30 BDEEMP CC1=CC[N@@H+](CCNC(=[NH2+])NC(C)(C)C)CC1 ZINC000262313162 135292041 /nfs/dbraw/zinc/29/20/41/135292041.db2.gz QBFGJWCXSUZFGV-UHFFFAOYSA-N 2 1 238.379 1.341 10 30 BDEEMP C[N@@H+]1C[C@@H]2C[NH+](CCCSCC#N)C[C@@H]2C1 ZINC000193598447 173197061 /nfs/dbraw/zinc/19/70/61/173197061.db2.gz VUMMVAJPIPKUES-TXEJJXNPSA-N 2 1 239.388 1.127 10 30 BDEEMP C[NH+]1C[C@@H]2C[N@@H+](CCCSCC#N)C[C@@H]2C1 ZINC000193598447 173197064 /nfs/dbraw/zinc/19/70/64/173197064.db2.gz VUMMVAJPIPKUES-TXEJJXNPSA-N 2 1 239.388 1.127 10 30 BDEEMP C[NH+]1C[C@@H]2C[N@H+](CCCSCC#N)C[C@@H]2C1 ZINC000193598447 173197065 /nfs/dbraw/zinc/19/70/65/173197065.db2.gz VUMMVAJPIPKUES-TXEJJXNPSA-N 2 1 239.388 1.127 10 30 BDEEMP C[C@@H]1COCC[N@@H+]1Cc1ccccc1C#CC[NH3+] ZINC000049609127 176337375 /nfs/dbraw/zinc/33/73/75/176337375.db2.gz RVDJSXNVSWCFCH-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@@H]1COCC[N@H+]1Cc1ccccc1C#CC[NH3+] ZINC000049609127 176337376 /nfs/dbraw/zinc/33/73/76/176337376.db2.gz RVDJSXNVSWCFCH-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP CCC[N@@H+](C)Cc1cc(C#CC[NH3+])cs1 ZINC000043690950 582806336 /nfs/dbraw/zinc/80/63/36/582806336.db2.gz BRMWNGMBKYJNCI-UHFFFAOYSA-N 2 1 222.357 1.900 10 30 BDEEMP [NH3+]CC#Cc1ccc(C[N@H+]2C[C@H]3CC[C@@H]2C3)cc1 ZINC000049716600 181346543 /nfs/dbraw/zinc/34/65/43/181346543.db2.gz FMJKMUARDRFBMW-JKSUJKDBSA-N 2 1 240.350 1.981 10 30 BDEEMP N#Cc1ccccc1C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000310935199 370373051 /nfs/dbraw/zinc/37/30/51/370373051.db2.gz IGPKOZKJHAABMZ-ZNMIVQPWSA-N 2 1 241.338 1.727 10 30 BDEEMP N#Cc1ccccc1C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000310935199 370373054 /nfs/dbraw/zinc/37/30/54/370373054.db2.gz IGPKOZKJHAABMZ-ZNMIVQPWSA-N 2 1 241.338 1.727 10 30 BDEEMP CCC[N@@H+](C)CCOc1ccc(C#CC[NH3+])cc1 ZINC000049608973 169079088 /nfs/dbraw/zinc/07/90/88/169079088.db2.gz YPZVEIWRILERIX-UHFFFAOYSA-N 2 1 246.354 1.717 10 30 BDEEMP CCC[N@@H+](C)Cc1cc(C#CC[NH3+])ccc1OC ZINC000049608976 169081348 /nfs/dbraw/zinc/08/13/48/169081348.db2.gz RFYBAZMTSRUWGH-UHFFFAOYSA-N 2 1 246.354 1.847 10 30 BDEEMP C=CCNC(N[C@@H]1C[N@H+](C(C)C)C[C@H]1C)=[NH+]C ZINC000261932385 135264532 /nfs/dbraw/zinc/26/45/32/135264532.db2.gz BOINCIXWNIQHAA-VXGBXAGGSA-N 2 1 238.379 1.066 10 30 BDEEMP C[C@@H]1CCC[N@H+]1Cc1cccc(C#CC[NH3+])c1 ZINC000049608292 176110732 /nfs/dbraw/zinc/11/07/32/176110732.db2.gz JXDHQHRISUZJRA-CYBMUJFWSA-N 2 1 228.339 1.981 10 30 BDEEMP C[C@@H]1CC[N@@H+](Cc2ccccc2C#CC[NH3+])C1 ZINC000049609456 176175721 /nfs/dbraw/zinc/17/57/21/176175721.db2.gz QYHPALOPNQMZKF-CYBMUJFWSA-N 2 1 228.339 1.839 10 30 BDEEMP C[C@H]1CC[N@@H+](Cc2ccc(F)c(C#CC[NH3+])c2)C1 ZINC000049609491 177163457 /nfs/dbraw/zinc/16/34/57/177163457.db2.gz KTZJOLOCCHTYSD-LBPRGKRZSA-N 2 1 246.329 1.978 10 30 BDEEMP CNC(N[C@H]1CC[N@H+](Cc2ccccc2)C1)=[NH+]C ZINC000306652018 361861685 /nfs/dbraw/zinc/86/16/85/361861685.db2.gz IFLRLJVRVHELHU-ZDUSSCGKSA-N 2 1 246.358 1.056 10 30 BDEEMP CNC(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)=[NH+]C ZINC000306652018 361861689 /nfs/dbraw/zinc/86/16/89/361861689.db2.gz IFLRLJVRVHELHU-ZDUSSCGKSA-N 2 1 246.358 1.056 10 30 BDEEMP C=C(Cl)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000306309551 343773670 /nfs/dbraw/zinc/77/36/70/343773670.db2.gz PFBLRFCYEUYOJH-GUBZILKMSA-N 2 1 200.713 1.408 10 30 BDEEMP C=C(Cl)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000306309551 343773671 /nfs/dbraw/zinc/77/36/71/343773671.db2.gz PFBLRFCYEUYOJH-GUBZILKMSA-N 2 1 200.713 1.408 10 30 BDEEMP Cc1[nH+]ccn1Cc1ccc(F)c(C#CC[NH3+])c1 ZINC000049610092 180269907 /nfs/dbraw/zinc/26/99/07/180269907.db2.gz GJJGDZMACQWHDQ-UHFFFAOYSA-N 2 1 243.285 1.689 10 30 BDEEMP C[N@@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2CCCS ZINC000306545294 360414331 /nfs/dbraw/zinc/41/43/31/360414331.db2.gz ARVOOKJZQWIFDY-MNOVXSKESA-N 2 1 214.378 1.475 10 30 BDEEMP C[N@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2CCCS ZINC000306545294 360414334 /nfs/dbraw/zinc/41/43/34/360414334.db2.gz ARVOOKJZQWIFDY-MNOVXSKESA-N 2 1 214.378 1.475 10 30 BDEEMP C[NH+]1CC[C@H]2CC[C@@H](C1)[N@@H+]2CCCS ZINC000306545294 360414337 /nfs/dbraw/zinc/41/43/37/360414337.db2.gz ARVOOKJZQWIFDY-MNOVXSKESA-N 2 1 214.378 1.475 10 30 BDEEMP C[NH+]1CC[C@H]2CC[C@@H](C1)[N@H+]2CCCS ZINC000306545294 360414341 /nfs/dbraw/zinc/41/43/41/360414341.db2.gz ARVOOKJZQWIFDY-MNOVXSKESA-N 2 1 214.378 1.475 10 30 BDEEMP Cc1[nH+]ccn1CC[NH2+][C@@H]1CCC[C@H]1C#N ZINC000390570140 371217273 /nfs/dbraw/zinc/21/72/73/371217273.db2.gz NAPRPHJUAZCTBL-NWDGAFQWSA-N 2 1 218.304 1.473 10 30 BDEEMP C[C@@H]1C[N@H+](Cc2cccc(C#CC[NH3+])c2)CCO1 ZINC000049608501 176304602 /nfs/dbraw/zinc/30/46/02/176304602.db2.gz XWFIPEYOCRBNAL-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@@H]1C[N@@H+](Cc2cccc(C#CC[NH3+])c2)CCO1 ZINC000049608501 176304604 /nfs/dbraw/zinc/30/46/04/176304604.db2.gz XWFIPEYOCRBNAL-CYBMUJFWSA-N 2 1 244.338 1.218 10 30 BDEEMP N/C(CCC[N@H+]1CCc2ccccc2C1)=N\O ZINC000019486789 181182376 /nfs/dbraw/zinc/18/23/76/181182376.db2.gz FFRBATDJUNWJQR-UHFFFAOYSA-N 2 1 233.315 1.571 10 30 BDEEMP N/C(CCC[N@@H+](CCO)C1CCCCC1)=N/O ZINC000042507629 181182447 /nfs/dbraw/zinc/18/24/47/181182447.db2.gz XGPNHPHNEFCVGX-UHFFFAOYSA-N 2 1 243.351 1.140 10 30 BDEEMP N#Cc1ccccc1C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000310935197 370373294 /nfs/dbraw/zinc/37/32/94/370373294.db2.gz IGPKOZKJHAABMZ-RRFJBIMHSA-N 2 1 241.338 1.727 10 30 BDEEMP N#Cc1ccccc1C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000310935197 370373299 /nfs/dbraw/zinc/37/32/99/370373299.db2.gz IGPKOZKJHAABMZ-RRFJBIMHSA-N 2 1 241.338 1.727 10 30 BDEEMP C[C@@H]1CC[N@@H+](Cc2ccc(F)cc2C#CC[NH3+])C1 ZINC000049609484 176173870 /nfs/dbraw/zinc/17/38/70/176173870.db2.gz WMIQXAWRQRQZRZ-GFCCVEGCSA-N 2 1 246.329 1.978 10 30 BDEEMP C[C@@H]1CC[N@@H+](Cc2cccc(C#CC[NH3+])c2)C1 ZINC000049609479 176176561 /nfs/dbraw/zinc/17/65/61/176176561.db2.gz FOZBSKLEXPTFIQ-CYBMUJFWSA-N 2 1 228.339 1.839 10 30 BDEEMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1CC1(C)C ZINC000261965198 535549410 /nfs/dbraw/zinc/54/94/10/535549410.db2.gz AXPYALNMDPMAFM-GHMZBOCLSA-N 2 1 238.379 1.174 10 30 BDEEMP N#CCCC[NH2+][C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000049565461 181036448 /nfs/dbraw/zinc/03/64/48/181036448.db2.gz LUFITWIPTOUPHF-NEPJUHHUSA-N 2 1 207.321 1.507 10 30 BDEEMP N#CCCC[NH2+][C@@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000049565461 181036450 /nfs/dbraw/zinc/03/64/50/181036450.db2.gz LUFITWIPTOUPHF-NEPJUHHUSA-N 2 1 207.321 1.507 10 30 BDEEMP N#CCCC[NH2+][C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000049565460 181036562 /nfs/dbraw/zinc/03/65/62/181036562.db2.gz LUFITWIPTOUPHF-RYUDHWBXSA-N 2 1 207.321 1.507 10 30 BDEEMP N#CCCC[NH2+][C@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000049565460 181036564 /nfs/dbraw/zinc/03/65/64/181036564.db2.gz LUFITWIPTOUPHF-RYUDHWBXSA-N 2 1 207.321 1.507 10 30 BDEEMP N/C(CCC[N@H+]1CCc2sccc2C1)=N\O ZINC000019474695 181182674 /nfs/dbraw/zinc/18/26/74/181182674.db2.gz XVUZZNLWJPMITI-UHFFFAOYSA-N 2 1 239.344 1.633 10 30 BDEEMP C[C@@H]1C[C@H](N[C@H]2CCC[C@@H]2C#N)CC[N@H+]1C ZINC000252217942 370002476 /nfs/dbraw/zinc/00/24/76/370002476.db2.gz ZQOSDBGYQBCYOL-LPWJVIDDSA-N 2 1 221.348 1.751 10 30 BDEEMP CCC[N@@H+](C)CCOc1cccc(C#CC[NH3+])c1 ZINC000049608978 169079375 /nfs/dbraw/zinc/07/93/75/169079375.db2.gz SUXYTDBINHWPAX-UHFFFAOYSA-N 2 1 246.354 1.717 10 30 BDEEMP CN(C[C@@H]1CC[N@@H+](C)C1)[C@@H]1CCC[C@@H]1C#N ZINC000070822059 173112304 /nfs/dbraw/zinc/11/23/04/173112304.db2.gz GQQAPMXQTDVBQN-JHJVBQTASA-N 2 1 221.348 1.562 10 30 BDEEMP CN(Cc1ccc(C#N)cc1)C[C@@H]1CC[N@@H+](C)C1 ZINC000071189103 173112599 /nfs/dbraw/zinc/11/25/99/173112599.db2.gz SZZOAFGEOWRXGH-OAHLLOKOSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1ccc(C#N)cc1)C[C@@H]1CC[N@H+](C)C1 ZINC000071189103 173112608 /nfs/dbraw/zinc/11/26/08/173112608.db2.gz SZZOAFGEOWRXGH-OAHLLOKOSA-N 2 1 243.354 1.942 10 30 BDEEMP C[NH+](Cc1ccc(C#N)cc1)C[C@@H]1CC[N@@H+](C)C1 ZINC000071189103 173112610 /nfs/dbraw/zinc/11/26/10/173112610.db2.gz SZZOAFGEOWRXGH-OAHLLOKOSA-N 2 1 243.354 1.942 10 30 BDEEMP C[C@H]1COCC[N@@H+]1Cc1ccc(C#CC[NH3+])cc1 ZINC000049609130 177292796 /nfs/dbraw/zinc/29/27/96/177292796.db2.gz YHNMSIIBHIZJCM-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP C[C@H]1COCC[N@H+]1Cc1ccc(C#CC[NH3+])cc1 ZINC000049609130 177292797 /nfs/dbraw/zinc/29/27/97/177292797.db2.gz YHNMSIIBHIZJCM-ZDUSSCGKSA-N 2 1 244.338 1.218 10 30 BDEEMP N#CCCCC[N@H+]1CCC[C@]12CCC[NH2+]C2 ZINC000757135121 582514142 /nfs/dbraw/zinc/51/41/42/582514142.db2.gz ZFYLQMVKHYYUJC-ZDUSSCGKSA-N 2 1 221.348 1.898 10 30 BDEEMP C=C(Cl)C[NH2+][C@H](C)[C@H]1CCC[NH2+]C1 ZINC000711019522 712275057 /nfs/dbraw/zinc/27/50/57/712275057.db2.gz CKCWOVJSSABPRH-ZJUUUORDSA-N 2 1 202.729 1.717 10 30 BDEEMP