smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CCN(C(=O)CC(=O)[O-])CC1 ZINC000002456727 166355995 /nfs/dbraw/zinc/35/59/95/166355995.db2.gz GORRIGXZQDQHQV-UHFFFAOYSA-N 0 2 212.249 -0.209 10 30 BBEELN C#CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000019503983 166108810 /nfs/dbraw/zinc/10/88/10/166108810.db2.gz ROWRNLFGCYJSDA-SSDOTTSWSA-N 0 2 207.189 -0.845 10 30 BBEELN C#CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000019503983 166108808 /nfs/dbraw/zinc/10/88/08/166108808.db2.gz ROWRNLFGCYJSDA-SSDOTTSWSA-N 0 2 207.189 -0.845 10 30 BBEELN C#CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000019503984 166108133 /nfs/dbraw/zinc/10/81/33/166108133.db2.gz ROWRNLFGCYJSDA-ZETCQYMHSA-N 0 2 207.189 -0.845 10 30 BBEELN C#CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000019503984 166108129 /nfs/dbraw/zinc/10/81/29/166108129.db2.gz ROWRNLFGCYJSDA-ZETCQYMHSA-N 0 2 207.189 -0.845 10 30 BBEELN N#Cc1cccc(-n2ncc(=O)[nH]c2=O)c1 ZINC000029558566 188358414 /nfs/dbraw/zinc/35/84/14/188358414.db2.gz QWXMZWHOTGHQMS-UHFFFAOYSA-N 0 2 214.184 -0.208 10 30 BBEELN CS(=O)(=O)Nc1ncc(C#CCO)s1 ZINC000037471258 348612958 /nfs/dbraw/zinc/61/29/58/348612958.db2.gz XDLZGRKZPKYTFZ-UHFFFAOYSA-N 0 2 232.286 -0.142 10 30 BBEELN C#CC[NH+]1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000037835461 188282440 /nfs/dbraw/zinc/28/24/40/188282440.db2.gz DXMCNOSKTPBPKY-UHFFFAOYSA-N 0 2 224.260 -0.371 10 30 BBEELN C=CCNC(=O)NC(=O)C[N@@H+](CC)CC(=O)[O-] ZINC000038017762 166375870 /nfs/dbraw/zinc/37/58/70/166375870.db2.gz PPIZGTSSIJMKQS-UHFFFAOYSA-N 0 2 243.263 -0.595 10 30 BBEELN C=CCNC(=O)NC(=O)C[N@H+](CC)CC(=O)[O-] ZINC000038017762 166375867 /nfs/dbraw/zinc/37/58/67/166375867.db2.gz PPIZGTSSIJMKQS-UHFFFAOYSA-N 0 2 243.263 -0.595 10 30 BBEELN C=CCNC(=O)C[N@@H+](CC)CC(=O)[O-] ZINC000038017946 166366456 /nfs/dbraw/zinc/36/64/56/166366456.db2.gz HMIKJXQWQONZRC-UHFFFAOYSA-N 0 2 200.238 -0.305 10 30 BBEELN C=CCNC(=O)C[N@H+](CC)CC(=O)[O-] ZINC000038017946 166366453 /nfs/dbraw/zinc/36/64/53/166366453.db2.gz HMIKJXQWQONZRC-UHFFFAOYSA-N 0 2 200.238 -0.305 10 30 BBEELN C=CCNC(=O)[C@H](C)[N@@H+](CCOC)CC(=O)[O-] ZINC000049607520 166387773 /nfs/dbraw/zinc/38/77/73/166387773.db2.gz NFVVARVTMYKOPZ-VIFPVBQESA-N 0 2 244.291 -0.290 10 30 BBEELN C=CCNC(=O)[C@H](C)[N@H+](CCOC)CC(=O)[O-] ZINC000049607520 166387771 /nfs/dbraw/zinc/38/77/71/166387771.db2.gz NFVVARVTMYKOPZ-VIFPVBQESA-N 0 2 244.291 -0.290 10 30 BBEELN C=CCNC(=O)[C@@H](C)[N@@H+](CCOC)CC(=O)[O-] ZINC000049607521 166381732 /nfs/dbraw/zinc/38/17/32/166381732.db2.gz NFVVARVTMYKOPZ-SECBINFHSA-N 0 2 244.291 -0.290 10 30 BBEELN C=CCNC(=O)[C@@H](C)[N@H+](CCOC)CC(=O)[O-] ZINC000049607521 166381728 /nfs/dbraw/zinc/38/17/28/166381728.db2.gz NFVVARVTMYKOPZ-SECBINFHSA-N 0 2 244.291 -0.290 10 30 BBEELN C=CCNC(=O)Cn1[nH]c(=O)ccc1=O ZINC000058061768 166374920 /nfs/dbraw/zinc/37/49/20/166374920.db2.gz YKQGWPTUKGAQRO-UHFFFAOYSA-N 0 2 209.205 -0.749 10 30 BBEELN C#CC[NH2+][C@]1(C(=O)[O-])CCCS(=O)(=O)C1 ZINC000068939511 373094071 /nfs/dbraw/zinc/09/40/71/373094071.db2.gz CDABYROLSQVQMI-SECBINFHSA-N 0 2 231.273 -0.759 10 30 BBEELN C#CC[NH2+][C@@]1(C(=O)[O-])CCCS(=O)(=O)C1 ZINC000068939515 373095443 /nfs/dbraw/zinc/09/54/43/373095443.db2.gz CDABYROLSQVQMI-VIFPVBQESA-N 0 2 231.273 -0.759 10 30 BBEELN N#Cc1cc2c(=O)[nH]c(=O)nc-2[nH]c1N ZINC000072416798 181092605 /nfs/dbraw/zinc/09/26/05/181092605.db2.gz FJDYRNTVPZISTM-UHFFFAOYSA-N 0 2 203.161 -0.522 10 30 BBEELN COC(=O)C#C[C@@H]1CCS(=O)(=O)C1 ZINC000082999491 538049730 /nfs/dbraw/zinc/04/97/30/538049730.db2.gz NHBACNGZLRTMHS-SSDOTTSWSA-N 0 2 202.231 -0.403 10 30 BBEELN COC(=O)C#CC1CCS(=O)(=O)C1 ZINC000082999491 538049723 /nfs/dbraw/zinc/04/97/23/538049723.db2.gz NHBACNGZLRTMHS-SSDOTTSWSA-N 0 2 202.231 -0.403 10 30 BBEELN COC(=O)C#C[C@H]1CCS(=O)(=O)C1 ZINC000082999493 538050259 /nfs/dbraw/zinc/05/02/59/538050259.db2.gz NHBACNGZLRTMHS-ZETCQYMHSA-N 0 2 202.231 -0.403 10 30 BBEELN COC(=O)C#CC1CCS(=O)(=O)C1 ZINC000082999493 538050252 /nfs/dbraw/zinc/05/02/52/538050252.db2.gz NHBACNGZLRTMHS-ZETCQYMHSA-N 0 2 202.231 -0.403 10 30 BBEELN CN(C)S(=O)(=O)Nc1n[nH]cc1C#N ZINC000086456205 351121420 /nfs/dbraw/zinc/12/14/20/351121420.db2.gz FNMPDPVVDFEPHQ-UHFFFAOYSA-N 0 2 215.238 -0.500 10 30 BBEELN COC(=O)Cc1cc(OC)[nH]c(=O)c1C#N ZINC000098178926 384498979 /nfs/dbraw/zinc/49/89/79/384498979.db2.gz MBJNIVSCXHCIGJ-UHFFFAOYSA-N 0 2 222.200 -0.029 10 30 BBEELN O=C(NCCO)/C(=N/O)c1ccccc1 ZINC000101879271 526341260 /nfs/dbraw/zinc/34/12/60/526341260.db2.gz LEJLBOQAEULYKA-FMIVXFBMSA-N 0 2 208.217 -0.027 10 30 BBEELN COCCCN/C(=N\O)c1nonc1N ZINC000113169492 368885443 /nfs/dbraw/zinc/88/54/43/368885443.db2.gz KGRKLWBSFCAVTL-UHFFFAOYSA-N 0 2 215.213 -0.586 10 30 BBEELN COCCN/C(=N\O)c1nonc1N ZINC000113170394 368885404 /nfs/dbraw/zinc/88/54/04/368885404.db2.gz FUIUKNNBHSKPKG-UHFFFAOYSA-N 0 2 201.186 -0.976 10 30 BBEELN COCCNc1nonc1/C(N)=N/O ZINC000113210280 343120225 /nfs/dbraw/zinc/12/02/25/343120225.db2.gz LLROIOFPYPLDIZ-UHFFFAOYSA-N 0 2 201.186 -0.778 10 30 BBEELN COCCCNc1nonc1/C(N)=N/O ZINC000113213032 343120256 /nfs/dbraw/zinc/12/02/56/343120256.db2.gz WOECPRDHKPZAKT-UHFFFAOYSA-N 0 2 215.213 -0.388 10 30 BBEELN C=C[C@@H]1C[C@]1([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1 ZINC000113547938 345754632 /nfs/dbraw/zinc/75/46/32/345754632.db2.gz DJGFKGVBIMNQPA-GMSGAONNSA-N 0 2 244.316 -0.112 10 30 BBEELN C=C[C@H]1C[C@]1([NH3+])C(=O)[N-]S(=O)(=O)C1CC1 ZINC000114266554 388680897 /nfs/dbraw/zinc/68/08/97/388680897.db2.gz VGHBWKACJXNKAF-IMTBSYHQSA-N 0 2 230.289 -0.502 10 30 BBEELN C=C[C@@H]1C[C@@]1([NH3+])C(=O)[N-]S(=O)(=O)C1CC1 ZINC000114266558 388680749 /nfs/dbraw/zinc/68/07/49/388680749.db2.gz VGHBWKACJXNKAF-MUWHJKNJSA-N 0 2 230.289 -0.502 10 30 BBEELN C[C@@H](C#N)S(=O)(=O)Nc1ncnn1C ZINC000127349648 344236018 /nfs/dbraw/zinc/23/60/18/344236018.db2.gz WMSCYHJTXAIXQA-YFKPBYRVSA-N 0 2 215.238 -0.531 10 30 BBEELN C[C@H](C#N)S(=O)(=O)Nc1ncnn1C ZINC000127349911 344236074 /nfs/dbraw/zinc/23/60/74/344236074.db2.gz WMSCYHJTXAIXQA-RXMQYKEDSA-N 0 2 215.238 -0.531 10 30 BBEELN C[C@@H]1COC[C@H]([C@@H](C#N)S(C)(=O)=O)N1 ZINC000130361757 538587516 /nfs/dbraw/zinc/58/75/16/538587516.db2.gz LEQOEXYTTMTNIR-BWZBUEFSSA-N 0 2 218.278 -0.700 10 30 BBEELN C[C@@H]1COC[C@H](C(C#N)S(C)(=O)=O)N1 ZINC000130361757 538587509 /nfs/dbraw/zinc/58/75/09/538587509.db2.gz LEQOEXYTTMTNIR-BWZBUEFSSA-N 0 2 218.278 -0.700 10 30 BBEELN C[C@@H]1COC[C@@H]([C@@H](C#N)S(C)(=O)=O)N1 ZINC000130362154 538588111 /nfs/dbraw/zinc/58/81/11/538588111.db2.gz LEQOEXYTTMTNIR-GJMOJQLCSA-N 0 2 218.278 -0.700 10 30 BBEELN C[C@@H]1COC[C@@H](C(C#N)S(C)(=O)=O)N1 ZINC000130362154 538588098 /nfs/dbraw/zinc/58/80/98/538588098.db2.gz LEQOEXYTTMTNIR-GJMOJQLCSA-N 0 2 218.278 -0.700 10 30 BBEELN C=C(Br)CNc1n[nH]c(=O)[nH]c1=O ZINC000136270063 346182201 /nfs/dbraw/zinc/18/22/01/346182201.db2.gz LVCNPFACXJORPN-UHFFFAOYSA-N 0 2 247.052 -0.221 10 30 BBEELN CNS(=O)(=O)Nc1n[nH]cc1C#N ZINC000160544155 357049622 /nfs/dbraw/zinc/04/96/22/357049622.db2.gz OWFWFRREMBBJDU-UHFFFAOYSA-N 0 2 201.211 -0.843 10 30 BBEELN CNS(=O)(=O)Nc1nn(C)cc1C#N ZINC000160544727 357049631 /nfs/dbraw/zinc/04/96/31/357049631.db2.gz JRGPVXYSDISPMN-UHFFFAOYSA-N 0 2 215.238 -0.832 10 30 BBEELN C=C(Cl)Cn1c(O)cc(=O)[nH]c1=O ZINC000168151171 356494209 /nfs/dbraw/zinc/49/42/09/356494209.db2.gz NLTYFLDMUIQDML-UHFFFAOYSA-N 0 2 202.597 -0.005 10 30 BBEELN C=C(Cl)Cn1c(=O)cc(O)[nH]c1=O ZINC000168151171 356494208 /nfs/dbraw/zinc/49/42/08/356494208.db2.gz NLTYFLDMUIQDML-UHFFFAOYSA-N 0 2 202.597 -0.005 10 30 BBEELN C=C(Br)CN1C(=O)NC(=O)C1=O ZINC000168366223 351390771 /nfs/dbraw/zinc/39/07/71/351390771.db2.gz XZESZKIITQAZLT-UHFFFAOYSA-N 0 2 233.021 -0.027 10 30 BBEELN CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1=O ZINC000169331437 168080323 /nfs/dbraw/zinc/08/03/23/168080323.db2.gz DQJSRZPDNBXDFN-AWFVSMACSA-N 0 2 228.229 -0.886 10 30 BBEELN CN1CCN(C)C1=[NH+][NH+]=C1N(C)CCN1C ZINC000169593958 346766344 /nfs/dbraw/zinc/76/63/44/346766344.db2.gz WYIGQEYIGGVIJO-UHFFFAOYSA-N 0 2 224.312 -0.632 10 30 BBEELN CCOC(=O)C#C[C@@H]1CCS(=O)(=O)C1 ZINC000260501928 538844788 /nfs/dbraw/zinc/84/47/88/538844788.db2.gz SCAQZSROULRWQQ-MRVPVSSYSA-N 0 2 216.258 -0.012 10 30 BBEELN CCOC(=O)C#CC1CCS(=O)(=O)C1 ZINC000260501928 538844770 /nfs/dbraw/zinc/84/47/70/538844770.db2.gz SCAQZSROULRWQQ-MRVPVSSYSA-N 0 2 216.258 -0.012 10 30 BBEELN CCOC(=O)C#C[C@H]1CCS(=O)(=O)C1 ZINC000260501931 538845586 /nfs/dbraw/zinc/84/55/86/538845586.db2.gz SCAQZSROULRWQQ-QMMMGPOBSA-N 0 2 216.258 -0.012 10 30 BBEELN CCOC(=O)C#CC1CCS(=O)(=O)C1 ZINC000260501931 538845582 /nfs/dbraw/zinc/84/55/82/538845582.db2.gz SCAQZSROULRWQQ-QMMMGPOBSA-N 0 2 216.258 -0.012 10 30 BBEELN C=C[C@H](C(=O)[O-])[N@H+]1CCCN(C)C(=O)C1 ZINC000301049174 356494340 /nfs/dbraw/zinc/49/43/40/356494340.db2.gz RFHAVYOYAORJNM-MRVPVSSYSA-N 0 2 212.249 -0.210 10 30 BBEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCCN(C)C(=O)C1 ZINC000301049174 356494338 /nfs/dbraw/zinc/49/43/38/356494338.db2.gz RFHAVYOYAORJNM-MRVPVSSYSA-N 0 2 212.249 -0.210 10 30 BBEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCCN(C)C(=O)C1 ZINC000301049175 363379968 /nfs/dbraw/zinc/37/99/68/363379968.db2.gz RFHAVYOYAORJNM-QMMMGPOBSA-N 0 2 212.249 -0.210 10 30 BBEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCCN(C)C(=O)C1 ZINC000301049175 363379965 /nfs/dbraw/zinc/37/99/65/363379965.db2.gz RFHAVYOYAORJNM-QMMMGPOBSA-N 0 2 212.249 -0.210 10 30 BBEELN O=C(C#CBr)NCc1n[nH]c(=O)[nH]1 ZINC000306750939 350960382 /nfs/dbraw/zinc/96/03/82/350960382.db2.gz KWMWUDYBDKMQGC-UHFFFAOYSA-N 0 2 245.036 -0.930 10 30 BBEELN C[C@H](NC(=O)C(F)(F)F)C(=O)NO ZINC000307229752 353062443 /nfs/dbraw/zinc/06/24/43/353062443.db2.gz AKXFAMZXVPMSCF-REOHCLBHSA-N 0 2 200.116 -0.441 10 30 BBEELN C[C@@H](NC(=O)C(F)(F)F)C(=O)NO ZINC000307229756 351676898 /nfs/dbraw/zinc/67/68/98/351676898.db2.gz AKXFAMZXVPMSCF-UWTATZPHSA-N 0 2 200.116 -0.441 10 30 BBEELN C#CC[NH2+][C@@]1(C(=O)[O-])CCS(=O)(=O)[C@@H]1C ZINC000307744961 353125372 /nfs/dbraw/zinc/12/53/72/353125372.db2.gz QCKJBWIAMHQQOS-APPZFPTMSA-N 0 2 231.273 -0.760 10 30 BBEELN C#CC[NH2+][C@@]1(C(=O)[O-])CCS(=O)(=O)[C@H]1C ZINC000307744962 353125597 /nfs/dbraw/zinc/12/55/97/353125597.db2.gz QCKJBWIAMHQQOS-CBAPKCEASA-N 0 2 231.273 -0.760 10 30 BBEELN C#CC[NH2+][C@]1(C(=O)[O-])CCS(=O)(=O)[C@H]1C ZINC000307744963 353125635 /nfs/dbraw/zinc/12/56/35/353125635.db2.gz QCKJBWIAMHQQOS-IONNQARKSA-N 0 2 231.273 -0.760 10 30 BBEELN C#CC[NH2+][C@]1(C(=O)[O-])CCS(=O)(=O)[C@@H]1C ZINC000307744964 343961026 /nfs/dbraw/zinc/96/10/26/343961026.db2.gz QCKJBWIAMHQQOS-VXNVDRBHSA-N 0 2 231.273 -0.760 10 30 BBEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@H](COC)C1 ZINC000652420544 411241234 /nfs/dbraw/zinc/24/12/34/411241234.db2.gz USABMQQEEOAVMZ-BDAKNGLRSA-N 0 2 215.249 -0.027 10 30 BBEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@@H](COC)C1 ZINC000652420544 411241231 /nfs/dbraw/zinc/24/12/31/411241231.db2.gz USABMQQEEOAVMZ-BDAKNGLRSA-N 0 2 215.249 -0.027 10 30 BBEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](COC)C1 ZINC000652420545 411240240 /nfs/dbraw/zinc/24/02/40/411240240.db2.gz USABMQQEEOAVMZ-DTWKUNHWSA-N 0 2 215.249 -0.027 10 30 BBEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](COC)C1 ZINC000652420545 411240239 /nfs/dbraw/zinc/24/02/39/411240239.db2.gz USABMQQEEOAVMZ-DTWKUNHWSA-N 0 2 215.249 -0.027 10 30 BBEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](COC)C1 ZINC000652420546 411240277 /nfs/dbraw/zinc/24/02/77/411240277.db2.gz USABMQQEEOAVMZ-IUCAKERBSA-N 0 2 215.249 -0.027 10 30 BBEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](COC)C1 ZINC000652420546 411240274 /nfs/dbraw/zinc/24/02/74/411240274.db2.gz USABMQQEEOAVMZ-IUCAKERBSA-N 0 2 215.249 -0.027 10 30 BBEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](COC)C1 ZINC000652420547 411240997 /nfs/dbraw/zinc/24/09/97/411240997.db2.gz USABMQQEEOAVMZ-RKDXNWHRSA-N 0 2 215.249 -0.027 10 30 BBEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](COC)C1 ZINC000652420547 411240993 /nfs/dbraw/zinc/24/09/93/411240993.db2.gz USABMQQEEOAVMZ-RKDXNWHRSA-N 0 2 215.249 -0.027 10 30 BBEELN C#CC[C@@H](CO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685955660 538901392 /nfs/dbraw/zinc/90/13/92/538901392.db2.gz NIFARRDWFKTTMJ-LURJTMIESA-N 0 2 207.176 -0.320 10 30 BBEELN C#CC[C@H](CO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685955661 538901291 /nfs/dbraw/zinc/90/12/91/538901291.db2.gz NIFARRDWFKTTMJ-ZCFIWIBFSA-N 0 2 207.176 -0.320 10 30 BBEELN C#CCCc1cc(=O)n2[nH]c(N)nc2n1 ZINC000757124458 586426639 /nfs/dbraw/zinc/42/66/39/586426639.db2.gz ZDMZSBXBHCFNRF-UHFFFAOYSA-N 0 2 203.205 -0.434 10 30 BBEELN