smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCNC(=O)C[NH+]1CC(C(=O)[O-])C1 70569503 571697314 /nfs/dbraw/zinc/69/73/14/571697314.db2.gz VHVXSGDMJADCMI-UHFFFAOYSA-N 0 2 197.194 -1.357 10 30 AAEELN N#Cc1c[nH]nc1NS(N)(=O)=O 118846542 571782276 /nfs/dbraw/zinc/78/22/76/571782276.db2.gz ZPFCITFQOCDZLB-UHFFFAOYSA-N 0 2 187.184 -1.103 10 30 AAEELN C/[NH+]=C(/NN)S(=O)(=O)[O-] 39136536 571903349 /nfs/dbraw/zinc/90/33/49/571903349.db2.gz YUIBSEIQJBTTJC-UHFFFAOYSA-N 0 2 153.163 -1.677 10 30 AAEELN O=[N+]([O-])CCO 687757820 571957846 /nfs/dbraw/zinc/95/78/46/571957846.db2.gz RDRMDHJTKFBOQV-UHFFFAOYSA-N 0 2 91.066 -1.051 10 30 AAEELN CNC(=O)C(C(=O)NC)=[N+]([O-])O 687759133 571958445 /nfs/dbraw/zinc/95/84/45/571958445.db2.gz DBXXIQLACGOGQS-UHFFFAOYSA-N 0 2 175.144 -2.181 10 30 AAEELN CN(CC(=O)[O-])OC(=O)C[NH3+] 238318606 572557565 /nfs/dbraw/zinc/55/75/65/572557565.db2.gz JZULJSLAYUPHPD-UHFFFAOYSA-N 0 2 162.145 -1.580 10 30 AAEELN N#CCC(=O)C(CO)(CO)CO 114550137 572573512 /nfs/dbraw/zinc/57/35/12/572573512.db2.gz JQFDNIRKLHXRKA-UHFFFAOYSA-N 0 2 173.168 -1.568 10 30 AAEELN CCN1C(=O)NC(=O)C(=NO)C1=O 255967174 572589834 /nfs/dbraw/zinc/58/98/34/572589834.db2.gz CLSHTQNDYYWWDG-UHFFFAOYSA-N 0 2 185.139 -1.085 10 30 AAEELN N#Cc1nc(C=NO)c[n+]([O-])c1N 255984698 572604619 /nfs/dbraw/zinc/60/46/19/572604619.db2.gz LAQVHXOBGCTFOT-UHFFFAOYSA-N 0 2 179.139 -1.023 10 30 AAEELN N#Cc1c(O)nc(N)[nH]c1=O 83324298 572658664 /nfs/dbraw/zinc/65/86/64/572658664.db2.gz JQNVFDIQOKBNPT-UHFFFAOYSA-N 0 2 152.113 -1.071 10 30 AAEELN C#CCO[N-]C(=O)[C@H]1CNC(=O)C[NH2+]1 307608394 572658786 /nfs/dbraw/zinc/65/87/86/572658786.db2.gz DRXHYNZBVBHZOY-ZCFIWIBFSA-N 0 2 197.194 -2.245 10 30 AAEELN C#CCO[N-]C(=O)[C@@H]1CNC(=O)C[NH2+]1 307608393 572673031 /nfs/dbraw/zinc/67/30/31/572673031.db2.gz DRXHYNZBVBHZOY-LURJTMIESA-N 0 2 197.194 -2.245 10 30 AAEELN [NH3+][C@H](CS)C(=O)ONCC(=O)[O-] 238582664 572833651 /nfs/dbraw/zinc/83/36/51/572833651.db2.gz JYXHALNDAVCTOV-GSVOUGTGSA-N 0 2 194.212 -1.624 10 30 AAEELN N#CC[C@@H]([NH3+])C(=O)NCC(=O)[O-] 238584120 572834604 /nfs/dbraw/zinc/83/46/04/572834604.db2.gz FTRLBILQJFTNMM-SCSAIBSYSA-N 0 2 171.156 -1.572 10 30 AAEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)C(N)=O 86140792 572874593 /nfs/dbraw/zinc/87/45/93/572874593.db2.gz DECFQYDOKKEFOV-ZCFIWIBFSA-N 0 2 184.195 -1.120 10 30 AAEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)C(N)=O 86140792 572874601 /nfs/dbraw/zinc/87/46/01/572874601.db2.gz DECFQYDOKKEFOV-ZCFIWIBFSA-N 0 2 184.195 -1.120 10 30 AAEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)C(N)=O 86140791 572875520 /nfs/dbraw/zinc/87/55/20/572875520.db2.gz DECFQYDOKKEFOV-LURJTMIESA-N 0 2 184.195 -1.120 10 30 AAEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)C(N)=O 86140791 572875524 /nfs/dbraw/zinc/87/55/24/572875524.db2.gz DECFQYDOKKEFOV-LURJTMIESA-N 0 2 184.195 -1.120 10 30 AAEELN C[N@@H+]1CCn2c(cnc2C(N)=[NH+]N)C1 75851577 572900963 /nfs/dbraw/zinc/90/09/63/572900963.db2.gz DELWPQFGJSQWQR-UHFFFAOYSA-N 0 2 194.242 -1.093 10 30 AAEELN N#CCCn1c(=O)[nH]c(=O)[nH]c1=O 113281636 572994306 /nfs/dbraw/zinc/99/43/06/572994306.db2.gz NKUYDMYTZQMWGI-UHFFFAOYSA-N 0 2 182.139 -1.861 10 30 AAEELN NN/C(=N/O)c1nnc(N)o1 104556132 573006375 /nfs/dbraw/zinc/00/63/75/573006375.db2.gz GZAOKZWYWROGKQ-UHFFFAOYSA-N 0 2 158.121 -1.749 10 30 AAEELN N/C(=N/O)c1nnc(N)o1 104558258 573015520 /nfs/dbraw/zinc/01/55/20/573015520.db2.gz LYAWCZIJWBLLTJ-UHFFFAOYSA-N 0 2 143.106 -1.254 10 30 AAEELN C[N@@H+]1CCO[C@@H](C(N)=[NH+]N)C1 85800881 573147883 /nfs/dbraw/zinc/14/78/83/573147883.db2.gz MQJYNDIMCFZDPV-RXMQYKEDSA-N 0 2 158.205 -1.452 10 30 AAEELN C[N@@H+]1CCO[C@H](C(N)=[NH+]N)C1 85800876 573148981 /nfs/dbraw/zinc/14/89/81/573148981.db2.gz MQJYNDIMCFZDPV-YFKPBYRVSA-N 0 2 158.205 -1.452 10 30 AAEELN N#C[C@H]1C[NH2+]CCN1CC(=O)[O-] 85803746 573156265 /nfs/dbraw/zinc/15/62/65/573156265.db2.gz VVBTXFJWYPJFJT-LURJTMIESA-N 0 2 169.184 -1.132 10 30 AAEELN N#C[C@@H]1C[NH2+]CCN1CC(=O)[O-] 85803741 573159413 /nfs/dbraw/zinc/15/94/13/573159413.db2.gz VVBTXFJWYPJFJT-ZCFIWIBFSA-N 0 2 169.184 -1.132 10 30 AAEELN N#C[C@@H]1CNCC(=O)NC1=O 107117448 573350931 /nfs/dbraw/zinc/35/09/31/573350931.db2.gz OEHVCVOHRSZSJH-SCSAIBSYSA-N 0 2 153.141 -1.628 10 30 AAEELN N#CC1CNCC(=O)NC1=O 107117448 573350937 /nfs/dbraw/zinc/35/09/37/573350937.db2.gz OEHVCVOHRSZSJH-SCSAIBSYSA-N 0 2 153.141 -1.628 10 30 AAEELN C#CC[N@H+](CC(=O)[O-])[C@H]1COC[C@H]1O 308571275 573402050 /nfs/dbraw/zinc/40/20/50/573402050.db2.gz FBXXMYUEBKXLMO-JGVFFNPUSA-N 0 2 199.206 -1.234 10 30 AAEELN C#CC[N@@H+](CC(=O)[O-])[C@H]1COC[C@H]1O 308571275 573402056 /nfs/dbraw/zinc/40/20/56/573402056.db2.gz FBXXMYUEBKXLMO-JGVFFNPUSA-N 0 2 199.206 -1.234 10 30 AAEELN CC(=O)On1c(=O)cc(O)[nH]c1=O 118411546 573402451 /nfs/dbraw/zinc/40/24/51/573402451.db2.gz ODDXDHVGRAMAQF-UHFFFAOYSA-N 0 2 186.123 -1.067 10 30 AAEELN C#CCC(=O)NOCC(N)=O 236211702 573406013 /nfs/dbraw/zinc/40/60/13/573406013.db2.gz BSHGNRSZJYUKNF-UHFFFAOYSA-N 0 2 156.141 -1.457 10 30 AAEELN COc1nn(CCC#N)c(=O)[nH]c1=O 238437490 573554022 /nfs/dbraw/zinc/55/40/22/573554022.db2.gz VUNLHVSOMTZSMV-UHFFFAOYSA-N 0 2 196.166 -1.146 10 30 AAEELN C=C[C@@H]1[C@@H]([NH3+])C(=O)N1S(=O)(=O)[O-] 142968692 573721992 /nfs/dbraw/zinc/72/19/92/573721992.db2.gz UVVJNDGUNBDYPL-QWWZWVQMSA-N 0 2 192.196 -1.487 10 30 AAEELN C=C[C@H]1[C@@H]([NH3+])C(=O)N1S(=O)(=O)[O-] 142968885 573722767 /nfs/dbraw/zinc/72/27/67/573722767.db2.gz UVVJNDGUNBDYPL-IUYQGCFVSA-N 0 2 192.196 -1.487 10 30 AAEELN C=CC[NH2+]C1C(=O)NC(=O)N=C1[O-] 238071900 573740920 /nfs/dbraw/zinc/74/09/20/573740920.db2.gz NIYMANJSXFQABR-UHFFFAOYSA-N 0 2 183.167 -1.503 10 30 AAEELN CC(=O)[C@@H](C#N)C(=O)NC(N)=O 238134359 573816268 /nfs/dbraw/zinc/81/62/68/573816268.db2.gz OXMRGSHJMAQNOI-SCSAIBSYSA-N 0 2 169.140 -1.090 10 30 AAEELN CC(=O)C(C#N)C(=O)NC(N)=O 238134359 573816275 /nfs/dbraw/zinc/81/62/75/573816275.db2.gz OXMRGSHJMAQNOI-SCSAIBSYSA-N 0 2 169.140 -1.090 10 30 AAEELN Cc1nnn(CC(=N/O)/C(N)=N/O)n1 238524304 573821951 /nfs/dbraw/zinc/82/19/51/573821951.db2.gz LDVHAKHSDFBXMA-WTKPLQERSA-N 0 2 199.174 -1.442 10 30 AAEELN CC(=O)[C@H](C#N)C(=O)NC(N)=O 238191885 573905430 /nfs/dbraw/zinc/90/54/30/573905430.db2.gz OXMRGSHJMAQNOI-BYPYZUCNSA-N 0 2 169.140 -1.090 10 30 AAEELN CC(=O)C(C#N)C(=O)NC(N)=O 238191885 573905434 /nfs/dbraw/zinc/90/54/34/573905434.db2.gz OXMRGSHJMAQNOI-BYPYZUCNSA-N 0 2 169.140 -1.090 10 30 AAEELN N#C[C@@H]1C[NH2+][C@@H](C(=O)[O-])CO1 87505651 573931270 /nfs/dbraw/zinc/93/12/70/573931270.db2.gz KCIPIRNTSTYNLV-RFZPGFLSSA-N 0 2 156.141 -1.048 10 30 AAEELN N#C[C@H]1C[NH2+][C@H](C(=O)[O-])CO1 87505654 573931419 /nfs/dbraw/zinc/93/14/19/573931419.db2.gz KCIPIRNTSTYNLV-WHFBIAKZSA-N 0 2 156.141 -1.048 10 30 AAEELN N#C[C@@H](C[NH3+])c1nn[n-]n1 260965359 1443382758 /nfs/dbraw/zinc/38/27/58/1443382758.db2.gz JPYWXOVHTWGSHY-GSVOUGTGSA-N 0 2 138.134 -1.234 10 30 AAEELN C#CCN1C(=O)NC(=O)C1=O 36333679 166020232 /nfs/dbraw/zinc/02/02/32/166020232.db2.gz LCZUTAOMRIUINI-UHFFFAOYSA-N 0 2 152.109 -1.302 10 30 AAEELN C=CCn1c(=O)[nH]c(=O)[nH]c1=O 113267080 166208128 /nfs/dbraw/zinc/20/81/28/166208128.db2.gz KLUMROWVGFRESW-UHFFFAOYSA-N 0 2 169.140 -1.589 10 30 AAEELN CC(=O)C(=NN)NNc1nc[nH]n1 75576206 166229864 /nfs/dbraw/zinc/22/98/64/166229864.db2.gz WWFJNPVDDQZFNC-UHFFFAOYSA-N 0 2 183.175 -1.418 10 30 AAEELN C=C(O)NC(=[NH2+])NCCC(=O)[O-] 28235255 166233982 /nfs/dbraw/zinc/23/39/82/166233982.db2.gz GYLQHJYFGRKGOR-UHFFFAOYSA-N 0 2 173.172 -1.088 10 30 AAEELN N#CCS(=O)(=O)c1n[nH]c(N)n1 8015648 169100801 /nfs/dbraw/zinc/10/08/01/169100801.db2.gz JKGUIVAKGNOUDZ-UHFFFAOYSA-N 0 2 187.184 -1.316 10 30 AAEELN N#CCS(=O)(=O)c1nc(N)n[nH]1 8015648 169100804 /nfs/dbraw/zinc/10/08/04/169100804.db2.gz JKGUIVAKGNOUDZ-UHFFFAOYSA-N 0 2 187.184 -1.316 10 30 AAEELN N#CCc1n[nH]nc1C(N)=O 39064745 169104022 /nfs/dbraw/zinc/10/40/22/169104022.db2.gz LWWYVQKMRWFVSO-UHFFFAOYSA-N 0 2 151.129 -1.030 10 30 AAEELN N#C[C@H](C=O)C(N)=O 103738426 169109562 /nfs/dbraw/zinc/10/95/62/169109562.db2.gz SDQBABUTAKURPS-GSVOUGTGSA-N 0 2 112.088 -1.190 10 30 AAEELN NNC=C1C(=O)NC(=O)NC1=O 103235888 169134116 /nfs/dbraw/zinc/13/41/16/169134116.db2.gz NTPVENJLTFSAGR-LREOWRDNSA-N 0 2 170.128 -2.087 10 30 AAEELN NC(N)=[NH+]NN=Nc1nnn[n-]1 5783683 169167443 /nfs/dbraw/zinc/16/74/43/169167443.db2.gz HACNVSXKTGSSTA-UHFFFAOYSA-N 0 2 170.140 -2.024 10 30 AAEELN NC(N)=NC(=O)[C@H]1CCCO1 33754810 169167601 /nfs/dbraw/zinc/16/76/01/169167601.db2.gz VCJMHPJMEHOBCT-SCSAIBSYSA-N 0 2 157.173 -1.035 10 30 AAEELN NC(C=O)(C=O)C=O 31937887 169168013 /nfs/dbraw/zinc/16/80/13/169168013.db2.gz KHAJOANBVFTIQI-UHFFFAOYSA-N 0 2 115.088 -1.719 10 30 AAEELN NC(=[NH2+])NC[C@H](O)CC(=O)[O-] 5131937 169168139 /nfs/dbraw/zinc/16/81/39/169168139.db2.gz KLSFSRCRYDUODT-GSVOUGTGSA-N 0 2 161.161 -1.905 10 30 AAEELN NC(N)=CC(=O)C=C(N)N 31949364 169168233 /nfs/dbraw/zinc/16/82/33/169168233.db2.gz WDXHZSHLHQXPOW-UHFFFAOYSA-N 0 2 142.162 -1.927 10 30 AAEELN NC(N)=NC(=O)NC[C@H](O)CO 40898307 169168429 /nfs/dbraw/zinc/16/84/29/169168429.db2.gz WPWWGHQLFQQZHT-VKHMYHEASA-N 0 2 176.176 -2.677 10 30 AAEELN NC(N)=NC(=O)c1ncc(N)nc1N 73140804 169168464 /nfs/dbraw/zinc/16/84/64/169168464.db2.gz LSESKQAQXCAXMF-UHFFFAOYSA-N 0 2 195.186 -1.945 10 30 AAEELN [NH3+][C@@H](CC(=O)NO)[P@@](=O)([O-])O 28820463 169243362 /nfs/dbraw/zinc/24/33/62/169243362.db2.gz OEJXQNNCFNLFQK-UWTATZPHSA-N 0 2 184.088 -1.656 10 30 AAEELN [NH3+][C@@H](CC(=O)NO)[P@](=O)([O-])O 28820463 169243363 /nfs/dbraw/zinc/24/33/63/169243363.db2.gz OEJXQNNCFNLFQK-UWTATZPHSA-N 0 2 184.088 -1.656 10 30 AAEELN [NH3+][C@@H]1C(=O)[N-]O[C@H]1C(=O)NO 39065610 169251103 /nfs/dbraw/zinc/25/11/03/169251103.db2.gz UPYGFMGJDCNQCC-NHYDCYSISA-N 0 2 161.117 -1.911 10 30 AAEELN [NH3+][C@@H]1C(=O)[N-]O[C@@H]1C(=O)NO 39065614 169251117 /nfs/dbraw/zinc/25/11/17/169251117.db2.gz UPYGFMGJDCNQCC-LWMBPPNESA-N 0 2 161.117 -1.911 10 30 AAEELN [NH3+][C@H](CC(=O)NO)[P@@](=O)([O-])O 28820465 169263705 /nfs/dbraw/zinc/26/37/05/169263705.db2.gz OEJXQNNCFNLFQK-REOHCLBHSA-N 0 2 184.088 -1.656 10 30 AAEELN [NH3+][C@H](CC(=O)NO)[P@](=O)([O-])O 28820465 169263707 /nfs/dbraw/zinc/26/37/07/169263707.db2.gz OEJXQNNCFNLFQK-REOHCLBHSA-N 0 2 184.088 -1.656 10 30 AAEELN [NH3+][C@H](CO)c1nnc(C#CC(=O)[O-])o1 83342627 169268758 /nfs/dbraw/zinc/26/87/58/169268758.db2.gz USOMWHMLZXHZBX-SCSAIBSYSA-N 0 2 197.150 -1.502 10 30 AAEELN [NH3+][C@H]1C(=O)[N-]O[C@@H]1C(=O)NO 39065612 169270596 /nfs/dbraw/zinc/27/05/96/169270596.db2.gz UPYGFMGJDCNQCC-NCGGTJAESA-N 0 2 161.117 -1.911 10 30 AAEELN [NH3+][C@H]1C(=O)[N-]O[C@H]1C(=O)NO 39065608 169271532 /nfs/dbraw/zinc/27/15/32/169271532.db2.gz UPYGFMGJDCNQCC-JCYAYHJZSA-N 0 2 161.117 -1.911 10 30 AAEELN O=C1NC(=O)C(/C=N/O)C(=O)N1 17173575 169384329 /nfs/dbraw/zinc/38/43/29/169384329.db2.gz AZLNWZXSHWFDOW-LZCJLJQNSA-N 0 2 171.112 -1.571 10 30 AAEELN O=C1NC(=O)[C@@H]([N+](=O)[O-])N1 39132649 169385102 /nfs/dbraw/zinc/38/51/02/169385102.db2.gz YZJIHELJNUGFFX-PVQJCKRUSA-N 0 2 145.074 -1.367 10 30 AAEELN O=C1NC(=O)[C@H]([N+](=O)[O-])N1 39132650 169385495 /nfs/dbraw/zinc/38/54/95/169385495.db2.gz YZJIHELJNUGFFX-SFOWXEAESA-N 0 2 145.074 -1.367 10 30 AAEELN NC(NO)=[NH+]CC(=O)[O-] 28244789 171047560 /nfs/dbraw/zinc/04/75/60/171047560.db2.gz QJADCXYTCUMVKH-UHFFFAOYSA-N 0 2 133.107 -1.636 10 30 AAEELN N/C(=N/O)c1noc(N)n1 38803766 171070372 /nfs/dbraw/zinc/07/03/72/171070372.db2.gz XKYWOJCAAKXTKB-UHFFFAOYSA-N 0 2 143.106 -1.254 10 30 AAEELN N#Cc1nc(/C=N\O)c[n+]([O-])c1N 39114180 171075233 /nfs/dbraw/zinc/07/52/33/171075233.db2.gz LAQVHXOBGCTFOT-MBXJOHMKSA-N 0 2 179.139 -1.023 10 30 AAEELN N#Cc1nc2c(=O)[nH][nH]c2[nH]c1=O 39410896 171089116 /nfs/dbraw/zinc/08/91/16/171089116.db2.gz LYKAESSPQRMMJG-UHFFFAOYSA-N 0 2 177.123 -1.189 10 30 AAEELN N#Cc1c(N)c(C(N)=O)c(N)[nH]c1=O 75581126 171114197 /nfs/dbraw/zinc/11/41/97/171114197.db2.gz SXYJVAFGGKJJLR-UHFFFAOYSA-N 0 2 193.166 -1.490 10 30 AAEELN CS(=O)(=O)[C@@H](C#N)C(=O)CO 306462534 345322248 /nfs/dbraw/zinc/32/22/48/345322248.db2.gz KHWRCKIXWPIHGE-YFKPBYRVSA-N 0 2 177.181 -1.515 10 30 AAEELN CS(=O)(=O)[C@H](C#N)C(=O)CO 306462531 345322298 /nfs/dbraw/zinc/32/22/98/345322298.db2.gz KHWRCKIXWPIHGE-RXMQYKEDSA-N 0 2 177.181 -1.515 10 30 AAEELN CN/N=C1/C(=O)NC(=O)[C@H]1C(N)=O 198719177 351779096 /nfs/dbraw/zinc/77/90/96/351779096.db2.gz YTCVKPKVKMRHOH-BIDOFOGYSA-N 0 2 184.155 -2.680 10 30 AAEELN N#C[C@H]([NH3+])C(=O)[O-] 5112493 342998676 /nfs/dbraw/zinc/99/86/76/342998676.db2.gz RQMFZXWHCJWDQQ-REOHCLBHSA-N 0 2 100.077 -1.078 10 30 in-vitro AAEELN N#C[C@@H]([NH3+])C(=O)[O-] 32181605 343099741 /nfs/dbraw/zinc/09/97/41/343099741.db2.gz RQMFZXWHCJWDQQ-UWTATZPHSA-N 0 2 100.077 -1.078 10 30 in-vitro AAEELN C#CCn1c(=O)cc(O)[nH]c1=O 156777877 344095210 /nfs/dbraw/zinc/09/52/10/344095210.db2.gz CBWYMMRQPBEDMK-UHFFFAOYSA-N 0 2 166.136 -1.125 10 30 AAEELN C#CCn1c(O)cc(=O)[nH]c1=O 156777877 344095211 /nfs/dbraw/zinc/09/52/11/344095211.db2.gz CBWYMMRQPBEDMK-UHFFFAOYSA-N 0 2 166.136 -1.125 10 30 AAEELN C#CC[C@H]([NH3+])C(=O)[N-]S(C)(=O)=O 218444308 344412339 /nfs/dbraw/zinc/41/23/39/344412339.db2.gz PHFDNKAMFHABRE-YFKPBYRVSA-N 0 2 190.224 -1.587 10 30 AAEELN C#CC[C@@H]([NH3+])C(=O)[N-]S(C)(=O)=O 218444376 344412508 /nfs/dbraw/zinc/41/25/08/344412508.db2.gz PHFDNKAMFHABRE-RXMQYKEDSA-N 0 2 190.224 -1.587 10 30 AAEELN N#CCNC(=O)c1nc(=O)[nH][nH]1 306340519 345215602 /nfs/dbraw/zinc/21/56/02/345215602.db2.gz KWCCNHRIGWELOZ-UHFFFAOYSA-N 0 2 167.128 -1.649 10 30 AAEELN O=C(NO)c1nc(=O)[nH][nH]1 306351478 345224446 /nfs/dbraw/zinc/22/44/46/345224446.db2.gz XSRVFYAYDGNYGT-UHFFFAOYSA-N 0 2 144.090 -1.783 10 30 AAEELN C#CCON1C(=O)NC(=O)C1=O 306404955 345264853 /nfs/dbraw/zinc/26/48/53/345264853.db2.gz BIKIZHLYSNBPTA-UHFFFAOYSA-N 0 2 168.108 -1.370 10 30 AAEELN C#CC(=O)NCc1n[nH]c(=O)[nH]1 306439067 345299642 /nfs/dbraw/zinc/29/96/42/345299642.db2.gz NOGWBOMYXMPABR-UHFFFAOYSA-N 0 2 166.140 -1.653 10 30 AAEELN C#CCOn1c(=O)cc(O)[nH]c1=O 306829119 345643386 /nfs/dbraw/zinc/64/33/86/345643386.db2.gz GYPLANJWNZSBFX-UHFFFAOYSA-N 0 2 182.135 -1.284 10 30 AAEELN C[C@H]([NH2+][C@H]1CO[N-]C1=O)/C(N)=N/O 307169248 345861587 /nfs/dbraw/zinc/86/15/87/345861587.db2.gz XNVHEALAWIKFKJ-IMJSIDKUSA-N 0 2 188.187 -1.859 10 30 AAEELN C[C@H]([NH2+][C@@H]1CO[N-]C1=O)/C(N)=N/O 307169249 345861642 /nfs/dbraw/zinc/86/16/42/345861642.db2.gz XNVHEALAWIKFKJ-IUYQGCFVSA-N 0 2 188.187 -1.859 10 30 AAEELN C[C@@H]([NH2+][C@H]1CO[N-]C1=O)/C(N)=N/O 307169247 345861656 /nfs/dbraw/zinc/86/16/56/345861656.db2.gz XNVHEALAWIKFKJ-DMTCNVIQSA-N 0 2 188.187 -1.859 10 30 AAEELN C[C@@H]([NH2+][C@@H]1CO[N-]C1=O)/C(N)=N/O 307169250 345861701 /nfs/dbraw/zinc/86/17/01/345861701.db2.gz XNVHEALAWIKFKJ-QWWZWVQMSA-N 0 2 188.187 -1.859 10 30 AAEELN O=C1NC(=O)C(C=NO)C(=O)N1 1605191 351289963 /nfs/dbraw/zinc/28/99/63/351289963.db2.gz PCKWSHXFAZHQNG-LZCJLJQNSA-N 0 2 171.112 -1.423 10 30 AAEELN O=c1ccc(=O)n(C[C@H]2CO2)[nH]1 22174089 351413181 /nfs/dbraw/zinc/41/31/81/351413181.db2.gz JDKWYKCHXGULIN-YFKPBYRVSA-N 0 2 168.152 -1.065 10 30 AAEELN O=c1ccc(=O)n(C[C@@H]2CO2)[nH]1 22174086 351413856 /nfs/dbraw/zinc/41/38/56/351413856.db2.gz JDKWYKCHXGULIN-RXMQYKEDSA-N 0 2 168.152 -1.065 10 30 AAEELN N/N=C1/C(=O)NC(=O)[C@H]1C(N)=O 198719270 351779090 /nfs/dbraw/zinc/77/90/90/351779090.db2.gz BEZWDKPKAUFBRW-XXEDWQHYSA-N 0 2 170.128 -2.941 10 30 AAEELN N/N=C1/C(=O)NC(=O)[C@@H]1C(N)=O 198719255 351779083 /nfs/dbraw/zinc/77/90/83/351779083.db2.gz BEZWDKPKAUFBRW-HUUYLWFPSA-N 0 2 170.128 -2.941 10 30 AAEELN CN/N=C1/C(=O)NC(=O)[C@@H]1C(N)=O 198719192 351779102 /nfs/dbraw/zinc/77/91/02/351779102.db2.gz YTCVKPKVKMRHOH-LJCAODSYSA-N 0 2 184.155 -2.680 10 30 AAEELN Cn1nnc(C(N)=NO)n1 575470386 352283154 /nfs/dbraw/zinc/28/31/54/352283154.db2.gz WUEGBUIRLPUELV-UHFFFAOYSA-N 0 2 142.122 -1.695 10 30 AAEELN N#CC1(NC(=O)c2nn[nH]n2)CC1 575535964 352581243 /nfs/dbraw/zinc/58/12/43/352581243.db2.gz ZMMLPQDJLNRNPW-UHFFFAOYSA-N 0 2 178.155 -1.014 10 30 AAEELN C#CC[NH+]1CC(O)(C(=O)[O-])C1 575588027 352814879 /nfs/dbraw/zinc/81/48/79/352814879.db2.gz GIHUKGKANPEPGY-UHFFFAOYSA-N 0 2 155.153 -1.249 10 30 AAEELN CN1C(=N)/C(=N\O)C(=O)NC1=O 100061997 375389785 /nfs/dbraw/zinc/38/97/85/375389785.db2.gz FXTBDNVUTFHTTK-RVAAGHQGSA-N 0 2 170.128 -1.025 10 30 AAEELN NN/[NH+]=C/NNCC(=O)[O-] 104735240 573226162 /nfs/dbraw/zinc/22/61/62/573226162.db2.gz ZSTYYFFNSBKYLC-UHFFFAOYSA-N 0 2 147.138 -2.428 10 30 AAEELN C[C@@H]1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C(N)=O 238431267 573537774 /nfs/dbraw/zinc/53/77/74/573537774.db2.gz ZAQOCHNAMRXXIE-WDCZJNDASA-N 0 2 195.178 -1.480 10 30 AAEELN C[C@@H]1C(C#N)C(=O)NC(=O)[C@@H]1C(N)=O 238431267 573537779 /nfs/dbraw/zinc/53/77/79/573537779.db2.gz ZAQOCHNAMRXXIE-WDCZJNDASA-N 0 2 195.178 -1.480 10 30 AAEELN C[C@H]1[C@@H](C(N)=O)C(=O)NC(=O)[C@H]1C#N 238452579 573622652 /nfs/dbraw/zinc/62/26/52/573622652.db2.gz ZAQOCHNAMRXXIE-WISUUJSJSA-N 0 2 195.178 -1.480 10 30 AAEELN C[C@@H]1C(C#N)C(=O)NC(=O)[C@@H]1C(N)=O 238452579 573622655 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573745645 /nfs/dbraw/zinc/74/56/45/573745645.db2.gz NKWAJOSOIHSXJT-SCSAIBSYSA-N 0 2 198.178 -1.239 10 30 AAEELN Cn1c(C#N)cc(=O)[nH]c1=O 238528240 573802829 /nfs/dbraw/zinc/80/28/29/573802829.db2.gz BXYXWCHGYQPGAP-UHFFFAOYSA-N 0 2 151.125 -1.055 10 30 AAEELN N#C[C@@H]1C[NH2+][C@H](C(=O)[O-])CO1 87505657 573930353 /nfs/dbraw/zinc/93/03/53/573930353.db2.gz KCIPIRNTSTYNLV-UHNVWZDZSA-N 0 2 156.141 -1.048 10 30 AAEELN N#C[C@H]1C[NH2+][C@@H](C(=O)[O-])CO1 87505650 573933755 /nfs/dbraw/zinc/93/37/55/573933755.db2.gz KCIPIRNTSTYNLV-CRCLSJGQSA-N 0 2 156.141 -1.048 10 30 AAEELN C=C(CO)C(=O)NCc1n[nH]c(=O)[nH]1 1149297883 760671759 /nfs/dbraw/zinc/67/17/59/760671759.db2.gz VTICCLPMTWBFGP-UHFFFAOYSA-N 0 2 198.182 -1.325 10 30 AAEELN N#C[C@@H]1C[NH2+]CCN1Cc1nn[n-]n1 307027772 1423516078 /nfs/dbraw/zinc/51/60/78/1423516078.db2.gz BGSNNMXVTLNEHX-ZCFIWIBFSA-N 0 2 193.214 -1.503 10 30 AAEELN N#C[C@@H]1C[NH2+]CCN1Cc1nnn[n-]1 307027772 1423516083 /nfs/dbraw/zinc/51/60/83/1423516083.db2.gz 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