smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(N2CC[N@@H+]3CCCC[C@@H]3C2)c(C#N)c(=O)n(C)c1=O ZINC000044913696 378042669 /nfs/dbraw/zinc/04/26/69/378042669.db2.gz XZLAUKWDZJGXRJ-LLVKDONJSA-N 1 0 303.366 -0.370 50 30 DBEARO Cn1c(N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)c(C#N)c(=O)n(C)c1=O ZINC000229399219 378168102 /nfs/dbraw/zinc/16/81/02/378168102.db2.gz IIRQVOYTXNPKFJ-NEPJUHHUSA-N 1 0 303.366 -0.006 50 30 DBEARO C=C(C)Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000266847 378458711 /nfs/dbraw/zinc/45/87/11/378458711.db2.gz SCCJMBCXUAFVEL-UHFFFAOYSA-N 1 0 304.354 -0.591 50 30 DBEARO CCn1cc(C#N)c(=O)n(C[C@@H](O)C[NH+]2CCC(C)CC2)c1=O ZINC000071825107 380833871 /nfs/dbraw/zinc/83/38/71/380833871.db2.gz AYBKKUSCMNNNFP-AWEZNQCLSA-N 1 0 320.393 -0.006 50 30 DBEARO N#Cc1ccc(CN2CC[N@@H+](C(CO)CO)C[C@@H](O)C2)cc1 ZINC000217521703 382641889 /nfs/dbraw/zinc/64/18/89/382641889.db2.gz RLAKIPMJVUYSDP-INIZCTEOSA-N 1 0 305.378 -0.610 50 30 DBEARO CNC(=O)C1C(=O)[N+](N=Cc2ccc([N+](=O)[O-])cc2)=NN1C ZINC000033431745 521780114 /nfs/dbraw/zinc/78/01/14/521780114.db2.gz ZAGJXSWDZJIRRI-VGOFMYFVSA-O 1 0 305.274 -0.437 50 30 DBEARO O=C(CN1CC(=O)[O+]=N1)N1CCN(c2ccccc2)C(=O)C1 ZINC000019789868 803751782 /nfs/dbraw/zinc/75/17/82/803751782.db2.gz CNBIDWCQXYYVSS-UHFFFAOYSA-O 1 0 303.298 -0.457 50 30 DBEARO C=CC[N@H+]1CCC[C@@H]1C(=O)N1CCc2c(nc(N)[nH]c2=O)C1 ZINC000072150715 191055483 /nfs/dbraw/zinc/05/54/83/191055483.db2.gz WBHTXBLSRMOWFV-GFCCVEGCSA-N 1 0 303.366 -0.113 50 30 DBEARO Cn1c2ncn(CCNC3=[NH+]CCCCC3)c2c(=O)n(C)c1=O ZINC000005687311 181272997 /nfs/dbraw/zinc/27/29/97/181272997.db2.gz QDNUXYCWZSDOGV-UHFFFAOYSA-N 1 0 318.381 -0.004 50 30 DBEARO N#Cc1ccc(S(=O)(=O)NCCN2CC[NH2+]CC2)c(F)c1 ZINC000237715910 202337085 /nfs/dbraw/zinc/33/70/85/202337085.db2.gz GYJMWCYFOZLRLG-UHFFFAOYSA-N 1 0 312.370 -0.119 50 30 DBEARO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccn1 ZINC000019735296 182140126 /nfs/dbraw/zinc/14/01/26/182140126.db2.gz JIEMSNFPBNTNMB-ZDUSSCGKSA-N 1 0 305.334 -0.052 50 30 DBEARO C=C(C)C[NH+]1CCN(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000061721256 184185982 /nfs/dbraw/zinc/18/59/82/184185982.db2.gz NSJSPBOKFGLIFU-CYBMUJFWSA-N 1 0 324.425 -0.129 50 30 DBEARO Cc1[nH]c(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1C#N ZINC000584895786 382345950 /nfs/dbraw/zinc/34/59/50/382345950.db2.gz ZIZKUWVCJMPCGF-CYBMUJFWSA-N 1 0 301.350 -0.320 50 30 DBEARO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCc2c(nc(N)[nH]c2=O)C1 ZINC000072150716 191055752 /nfs/dbraw/zinc/05/57/52/191055752.db2.gz WBHTXBLSRMOWFV-LBPRGKRZSA-N 1 0 303.366 -0.113 50 30 DBEARO CN1CCCC/C1=[NH+]\CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000012427906 374341984 /nfs/dbraw/zinc/34/19/84/374341984.db2.gz SPGRDSKEUKBZHT-LFIBNONCSA-N 1 0 318.381 -0.052 50 30 DBEARO C=C(C)Cn1c(NCC[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079575 374784263 /nfs/dbraw/zinc/78/42/63/374784263.db2.gz GTSHSSIJAUIEBY-UHFFFAOYSA-N 1 0 306.370 -0.027 50 30 DBEARO Cn1nccc1CNC(NCCN1CCOCC1)=[NH+]C1CC1 ZINC000073359131 377247213 /nfs/dbraw/zinc/24/72/13/377247213.db2.gz RQOPSKOAVBJKKR-UHFFFAOYSA-N 1 0 306.414 -0.050 50 30 DBEARO C=C(C)C[NH+]1CCN(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000061721255 184185962 /nfs/dbraw/zinc/18/59/62/184185962.db2.gz NSJSPBOKFGLIFU-ZDUSSCGKSA-N 1 0 324.425 -0.129 50 30 DBEARO COC(=O)C=CC(=O)N=C(N)NC(=[NH2+])Nc1ccccc1O ZINC000101447247 411715906 /nfs/dbraw/zinc/71/59/06/411715906.db2.gz IGLHNAMDCJWMGK-VOTSOKGWSA-N 1 0 305.294 -0.101 50 30 DBEARO COC(=O)C=CC(=O)N=C(N)NC(=[NH2+])Nc1ccccc1O ZINC000031906029 522744914 /nfs/dbraw/zinc/74/49/14/522744914.db2.gz IGLHNAMDCJWMGK-SREVYHEPSA-N 1 0 305.294 -0.311 50 30 DBEARO COCC[N@@H+]1CC[C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1 ZINC000071841032 382696444 /nfs/dbraw/zinc/69/64/44/382696444.db2.gz FUFCYYLBQINEOU-LLVKDONJSA-N 1 0 321.381 -0.664 50 30 DBEARO C=CCNC(=O)[C@H](C)[NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@H]1C ZINC000239591434 257259856 /nfs/dbraw/zinc/25/98/56/257259856.db2.gz BBJVIEMJENDNFU-GRYCIOLGSA-N 1 0 303.428 -0.063 50 30 DBEARO [NH3+]CCNC(=O)C(=C1Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-] ZINC000100788453 392416844 /nfs/dbraw/zinc/41/68/44/392416844.db2.gz GTGIVHXPCOFCEG-KTKRTIGZSA-N 1 0 308.254 -0.047 50 30 DBEARO Cn1c2ncn(CCNC3=[NH+]CCCC3)c2c(=O)n(C)c1=O ZINC000005687310 181273135 /nfs/dbraw/zinc/27/31/35/181273135.db2.gz NQEGISPISBHSNZ-UHFFFAOYSA-N 1 0 304.354 -0.394 50 30 biogenic DBEARO C=CCNC(=O)[C@H](C)[NH2+][C@H]1CCN(S(C)(=O)=O)C[C@H]1C ZINC000072300480 374443585 /nfs/dbraw/zinc/44/35/85/374443585.db2.gz BBJVIEMJENDNFU-WOPDTQHZSA-N 1 0 303.428 -0.063 50 30 DBEARO C=CCn1cc(CN2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)c(C)n1 ZINC000055401352 382616298 /nfs/dbraw/zinc/61/62/98/382616298.db2.gz IPDRYKGEXXYQDE-UONOGXRCSA-N 1 0 310.423 -0.052 50 30 DBEARO OCC#Cc1csc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)c1 ZINC000020540054 257262572 /nfs/dbraw/zinc/26/25/72/257262572.db2.gz AGBUGAONUZEKKB-HOTGVXAUSA-N 1 0 322.430 -0.031 50 30 DBEARO C[N@@H+]1C[C@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)C1 ZINC000080631555 290302710 /nfs/dbraw/zinc/30/27/10/290302710.db2.gz JEANYWWBJSDKHQ-DTORHVGOSA-N 1 0 301.386 -0.883 50 30 DBEARO CN1CCC/C1=[NH+]\CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000006139504 181315860 /nfs/dbraw/zinc/31/58/60/181315860.db2.gz BZJLOYFGVSTGOZ-XNTDXEJSSA-N 1 0 304.354 -0.442 50 30 biogenic DBEARO C[NH+]=C(NCCNC(=O)c1ccco1)NCCN1CCOCC1 ZINC000084136310 375230728 /nfs/dbraw/zinc/23/07/28/375230728.db2.gz YLUGALKTNQZBFZ-UHFFFAOYSA-N 1 0 323.397 -0.493 50 30 DBEARO Cn1c(N2CCCC[C@@H]2C[NH+](C)C)c(C#N)c(=O)n(C)c1=O ZINC000071833174 382696531 /nfs/dbraw/zinc/69/65/31/382696531.db2.gz IKUKSVUHSMXZCQ-LLVKDONJSA-N 1 0 305.382 -0.124 50 30 DBEARO C=CCN1C[C@@H](C(=O)N2CCN(CC[NH+](C)C)CC2)CC1=O ZINC000820474727 805157437 /nfs/dbraw/zinc/15/74/37/805157437.db2.gz ASIFHLCDKNTPSC-AWEZNQCLSA-N 1 0 308.426 -0.273 50 30 DBEARO NC(=[NH2+])Nc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 ZINC000006017179 181306266 /nfs/dbraw/zinc/30/62/66/181306266.db2.gz FVZSZWIZVTWPPD-UHFFFAOYSA-N 1 0 324.366 -0.511 50 30 DBEARO Cn1c(NC[C@H]2CC[N@@H+](C3CC3)C2)c(C#N)c(=O)n(C)c1=O ZINC000044933852 378042188 /nfs/dbraw/zinc/04/21/88/378042188.db2.gz HQGLECVKSOARNS-SNVBAGLBSA-N 1 0 303.366 -0.148 50 30 DBEARO N#Cc1ccnc(N2CC[NH+](CCC(=O)NC(N)=O)CC2)c1 ZINC000025941094 378351270 /nfs/dbraw/zinc/35/12/70/378351270.db2.gz AGHGTQCBMPSWBE-UHFFFAOYSA-N 1 0 302.338 -0.340 50 30 DBEARO Cn1c(N[C@H]2CC[N@@H+]3CCCC[C@@H]23)c(C#N)c(=O)n(C)c1=O ZINC000229399232 382645238 /nfs/dbraw/zinc/64/52/38/382645238.db2.gz IIRQVOYTXNPKFJ-RYUDHWBXSA-N 1 0 303.366 -0.006 50 30 DBEARO C#CCNC(=O)[C@@H](NC(=O)c1ccc(C[NH+](C)C)cc1)[C@@H](C)O ZINC000426505592 257248341 /nfs/dbraw/zinc/24/83/41/257248341.db2.gz ALOURNJFUPFZSN-DOMZBBRYSA-N 1 0 317.389 -0.023 50 30 DBEARO Cn1c(N2CCC[C@@H]3C[N@H+](C)CC[C@H]32)c(C#N)c(=O)n(C)c1=O ZINC000245339429 392163505 /nfs/dbraw/zinc/16/35/05/392163505.db2.gz SQWOUHORTCAFCS-DGCLKSJQSA-N 1 0 317.393 -0.124 50 30 DBEARO Cn1c(N2CCC[C@H]3C[N@H+](C)CC[C@@H]32)c(C#N)c(=O)n(C)c1=O ZINC000096481048 290240020 /nfs/dbraw/zinc/24/00/20/290240020.db2.gz SQWOUHORTCAFCS-AAEUAGOBSA-N 1 0 317.393 -0.124 50 30 DBEARO OCC#Cc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)s1 ZINC000019300217 182114449 /nfs/dbraw/zinc/11/44/49/182114449.db2.gz BMRZOSLKEYAYJF-HOTGVXAUSA-N 1 0 322.430 -0.031 50 30 DBEARO C/C(=N\O)C(=O)NCCC[NH2+]CCCNC(=O)/C(C)=N/O ZINC000012650630 374346063 /nfs/dbraw/zinc/34/60/63/374346063.db2.gz YTLCBOMPDFFOGW-CZCYGEDCSA-N 1 0 301.347 -0.711 50 30 DBEARO CCN(CC)C(=O)CCNC(NCCN1CCOCC1)=[NH+]C ZINC000072272460 374732972 /nfs/dbraw/zinc/73/29/72/374732972.db2.gz OEIBXLVWURPHQQ-UHFFFAOYSA-N 1 0 313.446 -0.258 50 30 DBEARO C[NH+](C)[C@H]1CCN(CC(=O)N2CCn3nc(C#N)cc3C2)C1 ZINC000244601877 382677625 /nfs/dbraw/zinc/67/76/25/382677625.db2.gz DTHZDMYJLNSDLV-ZDUSSCGKSA-N 1 0 302.382 -0.267 50 30 DBEARO C[NH+](C)CCCNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O ZINC000101695964 393409806 /nfs/dbraw/zinc/40/98/06/393409806.db2.gz XYLCGQRNYFKWEQ-UHFFFAOYSA-N 1 0 319.409 -0.318 50 30 DBEARO Cn1c(N2CCC[C@H]3C[N@H+](C)CC[C@H]32)c(C#N)c(=O)n(C)c1=O ZINC000195542270 283095031 /nfs/dbraw/zinc/09/50/31/283095031.db2.gz SQWOUHORTCAFCS-WCQYABFASA-N 1 0 317.393 -0.124 50 30 DBEARO C=CCOC(=O)N(C)Cc1cn([C@H]2C[NH2+][C@H](C(=O)NC)C2)nn1 ZINC000067805159 374479095 /nfs/dbraw/zinc/47/90/95/374479095.db2.gz MMPMZVKZWQPOKJ-NEPJUHHUSA-N 1 0 322.369 -0.319 50 30 DBEARO C=CCn1c(C[NH3+])nnc1SCc1noc(C(=O)NC)n1 ZINC000426487314 527320736 /nfs/dbraw/zinc/32/07/36/527320736.db2.gz IIDLLGBKDKBCIL-UHFFFAOYSA-N 1 0 309.355 -0.042 50 30 DBEARO CNC(=O)NC(=O)CC[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000025941480 536319418 /nfs/dbraw/zinc/31/94/18/536319418.db2.gz CGBNVLYNHVZJLV-UHFFFAOYSA-N 1 0 316.365 -0.079 50 30 DBEARO Cn1c(NC[C@@H]2CC[N@@H+](C3CC3)C2)c(C#N)c(=O)n(C)c1=O ZINC000044933849 378042168 /nfs/dbraw/zinc/04/21/68/378042168.db2.gz HQGLECVKSOARNS-JTQLQIEISA-N 1 0 303.366 -0.148 50 30 DBEARO Cn1c(N[C@H]2CC[N@@H+]3CCCC[C@H]23)c(C#N)c(=O)n(C)c1=O ZINC000044943965 378044013 /nfs/dbraw/zinc/04/40/13/378044013.db2.gz IIRQVOYTXNPKFJ-NWDGAFQWSA-N 1 0 303.366 -0.006 50 30 DBEARO CC(=O)C[N+](=O)[N-]OCN(CO/N=[N+](\O)CC(C)=O)[N+](=O)[O-] ZINC000225429443 379755781 /nfs/dbraw/zinc/75/57/81/379755781.db2.gz LAECASJQBIRFMB-UHFFFAOYSA-N 1 0 324.250 -0.856 50 30 DBEARO C=CCn1c(C[NH3+])nnc1SCc1nc(C(=O)NC)no1 ZINC000426359398 257253115 /nfs/dbraw/zinc/25/31/15/257253115.db2.gz CETHLEDJJMYLBS-UHFFFAOYSA-N 1 0 309.355 -0.042 50 30 DBEARO N#Cc1nccnc1N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000670463047 544707510 /nfs/dbraw/zinc/70/75/10/544707510.db2.gz JQEPDIMYJRIXDZ-UHFFFAOYSA-N 1 0 316.409 -0.073 50 30 DBEARO C[NH+](C)[C@@H]1CCN(CC(=O)N2CCn3nc(C#N)cc3C2)C1 ZINC000244601876 276783123 /nfs/dbraw/zinc/78/31/23/276783123.db2.gz DTHZDMYJLNSDLV-CYBMUJFWSA-N 1 0 302.382 -0.267 50 30 DBEARO Cn1c(N)c(C(=O)C[N+](C)(C)C2CCCC2)c(=O)n(C)c1=O ZINC000024155987 527073186 /nfs/dbraw/zinc/07/31/86/527073186.db2.gz OAUFPBZNRBMEOB-UHFFFAOYSA-O 1 0 309.390 -0.132 50 30 DBEARO C=CCN1C[C@H](C(=O)N2CCN(CC[NH+](C)C)CC2)CC1=O ZINC000820474730 805157510 /nfs/dbraw/zinc/15/75/10/805157510.db2.gz ASIFHLCDKNTPSC-CQSZACIVSA-N 1 0 308.426 -0.273 50 30 DBEARO CN1CCC/C1=[NH+]\CCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000004576300 181125842 /nfs/dbraw/zinc/12/58/42/181125842.db2.gz BDSDZHAVNRATMD-LFIBNONCSA-N 1 0 318.381 -0.052 50 30 biogenic DBEARO COCC[N@@H+]1CC[C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1 ZINC000071841031 382696399 /nfs/dbraw/zinc/69/63/99/382696399.db2.gz FUFCYYLBQINEOU-NSHDSACASA-N 1 0 321.381 -0.664 50 30 DBEARO C=CCNC(=O)[C@H](C)N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC001529100015 1014517291 /nfs/dbraw/zinc/51/72/91/1014517291.db2.gz MGTODCUFQMHIST-HNNXBMFYSA-N 1 0 324.469 -0.249 50 30 DBEARO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccn1 ZINC000018156445 182095094 /nfs/dbraw/zinc/09/50/94/182095094.db2.gz JIEMSNFPBNTNMB-CYBMUJFWSA-N 1 0 305.334 -0.052 50 30 DBEARO Cn1c(NCCCC[NH+]2CCOCC2)c(C#N)c(=O)n(C)c1=O ZINC000052308839 377222931 /nfs/dbraw/zinc/22/29/31/377222931.db2.gz ARRMMZUANFTPQL-UHFFFAOYSA-N 1 0 321.381 -0.520 50 30 DBEARO Cn1c(N[C@@H]2CC[N@@H+]3CCCC[C@H]23)c(C#N)c(=O)n(C)c1=O ZINC000044943961 378043627 /nfs/dbraw/zinc/04/36/27/378043627.db2.gz IIRQVOYTXNPKFJ-VXGBXAGGSA-N 1 0 303.366 -0.006 50 30 DBEARO CCn1cc(C#N)c(=O)n(C[C@H](O)C[NH+]2CCC(C)CC2)c1=O ZINC000071825106 380833537 /nfs/dbraw/zinc/83/35/37/380833537.db2.gz AYBKKUSCMNNNFP-CQSZACIVSA-N 1 0 320.393 -0.006 50 30 DBEARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1S(=O)(=O)c1ccc(C#N)cc1 ZINC000067908648 382547690 /nfs/dbraw/zinc/54/76/90/382547690.db2.gz IIUKAGNZGVYCCA-JQWIXIFHSA-N 1 0 308.363 -0.605 50 30 DBEARO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[N@H+](CCO)CC1 ZINC000253397712 533142191 /nfs/dbraw/zinc/14/21/91/533142191.db2.gz OOEZJOJRDDVFHM-LBPRGKRZSA-N 1 0 304.416 -0.677 50 30 DBEARO C=CCN1C(=O)C(=CNN2CC[NH+](C)CC2)C(=O)NC1=S ZINC000020328794 182208446 /nfs/dbraw/zinc/20/84/46/182208446.db2.gz BEDZYUPNIFFLQD-MDZDMXLPSA-N 1 0 309.395 -0.108 50 30 DBEARO C[C@H](Cn1cncn1)NC(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000330696374 378254486 /nfs/dbraw/zinc/25/44/86/378254486.db2.gz DPSMQXKRYUTAFJ-AGIUHOORSA-N 1 0 310.402 -0.033 50 30 DBEARO Cn1c(N2CCCC[C@H]2C[NH+](C)C)c(C#N)c(=O)n(C)c1=O ZINC000071833175 382696447 /nfs/dbraw/zinc/69/64/47/382696447.db2.gz IKUKSVUHSMXZCQ-NSHDSACASA-N 1 0 305.382 -0.124 50 30 DBEARO C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[N@H+](CCO)CC1 ZINC000253397709 392134080 /nfs/dbraw/zinc/13/40/80/392134080.db2.gz OOEZJOJRDDVFHM-GFCCVEGCSA-N 1 0 304.416 -0.677 50 30 DBEARO C=CCNC(=O)[C@H](C)[NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000106918482 392135969 /nfs/dbraw/zinc/13/59/69/392135969.db2.gz BBJVIEMJENDNFU-SDDRHHMPSA-N 1 0 303.428 -0.063 50 30 DBEARO C=CCOC(=O)N(C)Cc1cn([C@@H]2C[NH2+][C@H](C(=O)NC)C2)nn1 ZINC000067834303 518976035 /nfs/dbraw/zinc/97/60/35/518976035.db2.gz MMPMZVKZWQPOKJ-RYUDHWBXSA-N 1 0 322.369 -0.319 50 30 DBEARO N#Cc1ccc(CN2CC[N@@H+](C(CO)CO)C[C@H](O)C2)cc1 ZINC000097657348 374300167 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