smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN[C@@H]1CCS(=O)(=O)C1 19426639 166026328 /nfs/dbraw/zinc/02/63/28/166026328.db2.gz WUNNONDSJHKMDS-SSDOTTSWSA-N 0 1 173.237 -0.604 50 30 in-vitro ABEAMN C#CCN[C@H]1CCS(=O)(=O)C1 19426641 166027052 /nfs/dbraw/zinc/02/70/52/166027052.db2.gz WUNNONDSJHKMDS-ZETCQYMHSA-N 0 1 173.237 -0.604 50 30 in-vitro ABEAMN C(=NNC1=NCCN1)c1cccnc1 4964722 166045800 /nfs/dbraw/zinc/04/58/00/166045800.db2.gz GIXNKADALJOYJW-NTUHNPAUSA-N 0 1 189.222 -0.036 50 30 ABEAMN C(=NNC1=NCCN1)c1ccncc1 4964721 166046152 /nfs/dbraw/zinc/04/61/52/166046152.db2.gz HABULXCIJXBFRG-NTUHNPAUSA-N 0 1 189.222 -0.036 50 30 ABEAMN CC=CC1CC(=O)C(O)=C1O 100020097 166061649 /nfs/dbraw/zinc/06/16/49/166061649.db2.gz MHOOPNKRBMHHEC-HZIBQTDNSA-N 0 1 154.165 -0.207 50 30 biogenic,in-vitro ABEAMN C=CCC(=O)N1CCNCC1 54399303 166165169 /nfs/dbraw/zinc/16/51/69/166165169.db2.gz JWKJXVIOPICSIY-UHFFFAOYSA-N 0 1 154.213 -0.006 50 30 ABEAMN C=CCN1CCN(CCO)CC1 22579903 166181034 /nfs/dbraw/zinc/18/10/34/166181034.db2.gz OIIANXCKEGUVFK-UHFFFAOYSA-N 0 1 170.256 -0.218 50 30 in-vitro ABEAMN C=CCNS(=O)(=O)c1nc[nH]n1 4547970 166190313 /nfs/dbraw/zinc/19/03/13/166190313.db2.gz ICZZYVBEUVFYMS-UHFFFAOYSA-N 0 1 188.212 -0.731 50 30 ABEAMN C=NCC(N)=S 1410603 166226102 /nfs/dbraw/zinc/22/61/02/166226102.db2.gz RVKXSIICZLNYQK-UHFFFAOYSA-N 0 1 102.162 -0.027 50 30 ABEAMN CC(N=N)C(C)N=N 16978810 166230068 /nfs/dbraw/zinc/23/00/68/166230068.db2.gz KOOQXRKDBKHOEL-FCXRPNKRSA-N 0 1 114.152 -0.344 50 30 ABEAMN CC(=O)C1=C(C)Nc2nnnn2C1 225513413 166235791 /nfs/dbraw/zinc/23/57/91/166235791.db2.gz OCRFNVQNVZCITG-UHFFFAOYSA-N 0 1 179.183 -0.038 50 30 in-vitro ABEAMN CC([O-])=C1C(=O)CNC1=O 100114596 166237051 /nfs/dbraw/zinc/23/70/51/166237051.db2.gz PHWJWQHPYLBZPF-UHFFFAOYSA-N 0 1 141.126 -0.483 50 30 ABEAMN COc1[nH]nc(N)c1C#N 17797175 168283424 /nfs/dbraw/zinc/28/34/24/168283424.db2.gz 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/nfs/dbraw/zinc/10/90/02/169109002.db2.gz OSRLEVNOSVHSQN-RXMQYKEDSA-N 0 1 124.143 -0.311 50 30 in-vitro ABEAMN N#C[C@H]1CNCCC1=O 32599211 169112856 /nfs/dbraw/zinc/11/28/56/169112856.db2.gz OSRLEVNOSVHSQN-YFKPBYRVSA-N 0 1 124.143 -0.311 50 30 in-vitro ABEAMN N#Cc1[nH]nc2ncnc(N)c12 3852596 169114373 /nfs/dbraw/zinc/11/43/73/169114373.db2.gz ICJGLLYLYKFWDA-UHFFFAOYSA-N 0 1 160.140 -0.193 50 30 ABEAMN N#Cc1n[n-]c2nc[nH+]c(N)c12 3852596 169114375 /nfs/dbraw/zinc/11/43/75/169114375.db2.gz ICJGLLYLYKFWDA-UHFFFAOYSA-N 0 1 160.140 -0.193 50 30 ABEAMN N#Cc1c(N)n[nH]c1OCCCO 12505954 169114797 /nfs/dbraw/zinc/11/47/97/169114797.db2.gz MZBPKHLHRUZEQT-UHFFFAOYSA-N 0 1 182.183 -0.375 50 30 in-vitro ABEAMN N#Cc1c(N)n[nH]c1OCCO 12505952 169115357 /nfs/dbraw/zinc/11/53/57/169115357.db2.gz OFVVLLBVZJIOST-UHFFFAOYSA-N 0 1 168.156 -0.765 50 30 in-vitro ABEAMN N#Cc1cc(N)[nH]n1 39118285 169116434 /nfs/dbraw/zinc/11/64/34/169116434.db2.gz CLPXHJRACWYTNN-UHFFFAOYSA-N 0 1 108.104 -0.136 50 30 in-vitro ABEAMN N#Cc1cc2n(n1)CCNC2 33414689 169118816 /nfs/dbraw/zinc/11/88/16/169118816.db2.gz RGSBNDIISLKZSJ-UHFFFAOYSA-N 0 1 148.169 -0.142 50 30 in-vitro ABEAMN N#Cc1cnc(NC(N)=S)[nH]c1=O 253537474 169129494 /nfs/dbraw/zinc/12/94/94/169129494.db2.gz CRJXGNWNEUNTQH-UHFFFAOYSA-N 0 1 195.207 -0.291 50 30 ABEAMN N/C(CN1CCCC1)=N\O 19504200 169132260 /nfs/dbraw/zinc/13/22/60/169132260.db2.gz CEJHJCGBNCIXGF-UHFFFAOYSA-N 0 1 143.190 -0.171 50 30 in-vitro ABEAMN N/C(=N\O)N1CCCC1 4203681 169133225 /nfs/dbraw/zinc/13/32/25/169133225.db2.gz YVUUTZVRHZMHKM-UHFFFAOYSA-N 0 1 129.163 -0.214 50 30 ABEAMN N/C(=N\O)c1cccc[n+]1[O-] 44137237 169133471 /nfs/dbraw/zinc/13/34/71/169133471.db2.gz ZTRUGGRWJFSFFF-UHFFFAOYSA-N 0 1 153.141 -0.586 50 30 in-vitro ABEAMN NC(=O)C[n+]1cccc(/C=N/[O-])c1 100091308 169155017 /nfs/dbraw/zinc/15/50/17/169155017.db2.gz ATNMOTQBQHVJQU-ONNFQVAWSA-O 0 1 180.187 -0.733 50 30 ABEAMN N[C@@H](Cc1ccc(O)cc1)C(=O)NO 9568 169246996 /nfs/dbraw/zinc/24/69/96/169246996.db2.gz 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-0.686 50 30 ABEAMN CN(C)CCOS(C)(=O)=O 1755751 171003122 /nfs/dbraw/zinc/00/31/22/171003122.db2.gz LUPMVIMQIVHFCV-UHFFFAOYSA-N 0 1 167.230 -0.476 50 30 ABEAMN N#Cc1c(N)n[nH]c1N1CCOCC1 3888446 171010060 /nfs/dbraw/zinc/01/00/60/171010060.db2.gz GBLMKEBHZNMGPD-UHFFFAOYSA-N 0 1 193.210 -0.300 50 30 in-vitro ABEAMN N#Cc1c(O)cc[nH]c1=O 17163898 171031452 /nfs/dbraw/zinc/03/14/52/171031452.db2.gz FQLSOJBBTVEIHX-UHFFFAOYSA-N 0 1 136.110 -0.048 50 30 in-vitro ABEAMN N#CCCNCCCO 19736846 171035860 /nfs/dbraw/zinc/03/58/60/171035860.db2.gz YTMXVUVIZPTHBO-UHFFFAOYSA-N 0 1 128.175 -0.128 50 30 in-vitro ABEAMN N#CCCNCCN1CCOCC1 20267823 171038056 /nfs/dbraw/zinc/03/80/56/171038056.db2.gz ZNDCJNWMQMVSQG-UHFFFAOYSA-N 0 1 183.255 -0.178 50 30 ABEAMN N#CCCNCCO 35102044 171058012 /nfs/dbraw/zinc/05/80/12/171058012.db2.gz ROCLWVMUUOCSKR-UHFFFAOYSA-N 0 1 114.148 -0.518 50 30 in-vitro ABEAMN NC(=NO)c1ncc[nH]1 75848177 171115134 /nfs/dbraw/zinc/11/51/34/171115134.db2.gz KKNQLRGBPOVNDN-UHFFFAOYSA-N 0 1 126.119 -0.496 50 30 ABEAMN N#CCC1(O)CNC1 85879618 171132449 /nfs/dbraw/zinc/13/24/49/171132449.db2.gz IZKZGFSAIUSQTP-UHFFFAOYSA-N 0 1 112.132 -0.766 50 30 in-vitro ABEAMN CN1CCC(N)(C#N)CC1 96068500 171140863 /nfs/dbraw/zinc/14/08/63/171140863.db2.gz HUTRESLXFRPBOW-UHFFFAOYSA-N 0 1 139.202 -0.067 50 30 ABEAMN C=C(C[NH+]1CCOCC1)C(=O)[O-] 38760485 171175125 /nfs/dbraw/zinc/17/51/25/171175125.db2.gz IGZSSKAOSOCVPH-UHFFFAOYSA-N 0 1 171.196 -0.041 50 30 in-vitro ABEAMN C#CCN1CCN(C)CC1 26820235 171212037 /nfs/dbraw/zinc/21/20/37/171212037.db2.gz NOXAORINZJERRC-UHFFFAOYSA-N 0 1 138.214 -0.133 50 30 in-vitro ABEAMN CC(C)(C)[C@@H](N)C(=O)NO 156232785 344082315 /nfs/dbraw/zinc/08/23/15/344082315.db2.gz DJJLOGJZDJEWQU-BYPYZUCNSA-N 0 1 146.190 -0.135 50 30 ABEAMN Cc1nc[nH]c1C=NNC(N)=S 367966 342935366 /nfs/dbraw/zinc/93/53/66/342935366.db2.gz XLBJGGMJIVKHLO-WTDSWWLTSA-N 0 1 183.240 -0.115 50 30 ABEAMN CN1C(=O)C(/C=N/O)C(=O)N(C)C1=O 1402382 342945052 /nfs/dbraw/zinc/94/50/52/342945052.db2.gz 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343428894 /nfs/dbraw/zinc/42/88/94/343428894.db2.gz DJJLOGJZDJEWQU-SCSAIBSYSA-N 0 1 146.190 -0.135 50 30 ABEAMN CN1CCN(CC#N)CC1 19430115 371627088 /nfs/dbraw/zinc/62/70/88/371627088.db2.gz XCUQQNRWWCWVOP-UHFFFAOYSA-N 0 1 139.202 -0.243 50 30 in-vitro ABEAMN C[N+](C)(C)CCCNC(=O)/C=N\[O-] 1831767 375285728 /nfs/dbraw/zinc/28/57/28/375285728.db2.gz RBFXDVBYKLUIIF-UHFFFAOYSA-O 0 1 188.251 -0.341 50 30 ABEAMN CC12CN3CC(CN(C3)C1)/C2=N\N 100326801 629680755 /nfs/dbraw/zinc/68/07/55/629680755.db2.gz CBEYKRHVECVFFR-DHZHZOJOSA-N 0 1 180.255 -0.474 50 30 ABEAMN CCC(=O)[C@@H](C#N)S(C)(=O)=O 87196377 537936868 /nfs/dbraw/zinc/93/68/68/537936868.db2.gz GCPVOPMTMZRYJV-ZCFIWIBFSA-N 0 1 175.209 -0.098 50 30 ABEAMN CCC(=O)[C@H](C#N)S(C)(=O)=O 87196378 537938371 /nfs/dbraw/zinc/93/83/71/537938371.db2.gz GCPVOPMTMZRYJV-LURJTMIESA-N 0 1 175.209 -0.098 50 30 ABEAMN C#CCN1CCN(CCOC)CC1 669372380 538442563 /nfs/dbraw/zinc/44/25/63/538442563.db2.gz OYLQIABZAJZKDH-UHFFFAOYSA-N 0 1 182.267 -0.116 50 30 ABEAMN N#CCNC(=O)Cc1cnc[nH]1 1334747505 1170343428 /nfs/dbraw/zinc/34/34/28/1170343428.db2.gz PEBKZTVXSXSWFA-UHFFFAOYSA-N 0 1 164.168 -0.408 50 30 ABEAMN COC(=O)C(C)[N+](=O)[O-] 115023369 486925435 /nfs/dbraw/zinc/92/54/35/486925435.db2.gz UHXOPEVCNMQIAA-VKHMYHEASA-N 0 1 133.103 -0.175 50 30 ABEAMN COC(=O)C(C)[N+](=O)[O-] 115023366 486925723 /nfs/dbraw/zinc/92/57/23/486925723.db2.gz UHXOPEVCNMQIAA-GSVOUGTGSA-N 0 1 133.103 -0.175 50 30 ABEAMN