smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)N[O-])Cc1ccccc1 90741763 537943974 /nfs/dbraw/zinc/94/39/74/537943974.db2.gz MKXIFIJUNVAYFJ-UHFFFAOYSA-N -1 3 194.234 0.624 20 30 ACEDHM CN1CCCC[C@@H]1C#CC(=O)[O-] 258333822 538286434 /nfs/dbraw/zinc/28/64/34/538286434.db2.gz XFYLRTYRGLZTEL-MRVPVSSYSA-N -1 3 167.208 0.559 20 30 ACEDHM CN1CCC[C@@H]1C#CC(=O)[O-] 258078487 538288419 /nfs/dbraw/zinc/28/84/19/538288419.db2.gz FSEIQCWZVHWFTK-SSDOTTSWSA-N -1 3 153.181 0.169 20 30 ACEDHM CN1CCC[C@H]1C#CC(=O)[O-] 258078490 538288682 /nfs/dbraw/zinc/28/86/82/538288682.db2.gz FSEIQCWZVHWFTK-ZETCQYMHSA-N -1 3 153.181 0.169 20 30 ACEDHM CN1CCCC[C@H]1C#CC(=O)[O-] 258333824 538289125 /nfs/dbraw/zinc/28/91/25/538289125.db2.gz XFYLRTYRGLZTEL-QMMMGPOBSA-N -1 3 167.208 0.559 20 30 ACEDHM N#CC1(C(=O)[O-])CCN(C2CC2)CC1 259394663 538290977 /nfs/dbraw/zinc/29/09/77/538290977.db2.gz QZIDDCKDSHABSX-UHFFFAOYSA-N -1 3 194.234 0.839 20 30 ACEDHM CCN1CCC(C#N)(C(=O)[O-])CC1 259478272 538291329 /nfs/dbraw/zinc/29/13/29/538291329.db2.gz YTEYLEHCDGKPTL-UHFFFAOYSA-N -1 3 182.223 0.697 20 30 ACEDHM CC(C)n1ccc(CC(=O)N[O-])n1 306150458 538299568 /nfs/dbraw/zinc/29/95/68/538299568.db2.gz AFSOQANKYZZCAB-UHFFFAOYSA-N -1 3 183.211 0.512 20 30 ACEDHM C=CCCCCNC(=O)c1c[n-]nn1 379484961 538411258 /nfs/dbraw/zinc/41/12/58/538411258.db2.gz AEHAYUSWWRWTCZ-UHFFFAOYSA-N -1 3 194.238 0.891 20 30 ACEDHM C=CCCCCNC(=O)c1cnn[n-]1 379484961 538411260 /nfs/dbraw/zinc/41/12/60/538411260.db2.gz AEHAYUSWWRWTCZ-UHFFFAOYSA-N -1 3 194.238 0.891 20 30 ACEDHM C=CCCCCNC(=O)c1cn[n-]n1 379484961 538411263 /nfs/dbraw/zinc/41/12/63/538411263.db2.gz AEHAYUSWWRWTCZ-UHFFFAOYSA-N -1 3 194.238 0.891 20 30 ACEDHM C=C(C)CS(=O)(=O)[N-]CC(F)F 388510075 538433383 /nfs/dbraw/zinc/43/33/83/538433383.db2.gz QNDGBSMKNSRJAA-UHFFFAOYSA-N -1 3 199.222 0.747 20 30 ACEDHM C=CCCCNC(=O)c1c[n-]nn1 388716157 538436924 /nfs/dbraw/zinc/43/69/24/538436924.db2.gz QVOUBIPDPDPVIK-UHFFFAOYSA-N -1 3 180.211 0.501 20 30 ACEDHM C=CCCCNC(=O)c1cnn[n-]1 388716157 538436925 /nfs/dbraw/zinc/43/69/25/538436925.db2.gz QVOUBIPDPDPVIK-UHFFFAOYSA-N -1 3 180.211 0.501 20 30 ACEDHM C=CCCCNC(=O)c1cn[n-]n1 388716157 538436926 /nfs/dbraw/zinc/43/69/26/538436926.db2.gz QVOUBIPDPDPVIK-UHFFFAOYSA-N -1 3 180.211 0.501 20 30 ACEDHM O=C(Cc1ccc2c(c1)OCO2)N[O-] 675067312 538450929 /nfs/dbraw/zinc/45/09/29/538450929.db2.gz FPYFWZGTCMAIKH-UHFFFAOYSA-N -1 3 195.174 0.463 20 30 ACEDHM C=C(C)Cn1cc(-c2nnn[n-]2)cn1 95130107 944610246 /nfs/dbraw/zinc/61/02/46/944610246.db2.gz ZZOQWMFNNLIMMN-UHFFFAOYSA-N -1 3 190.210 0.639 20 30 ACEDHM C=C(C)Cn1cc(-c2nn[n-]n2)cn1 95130107 944610250 /nfs/dbraw/zinc/61/02/50/944610250.db2.gz ZZOQWMFNNLIMMN-UHFFFAOYSA-N -1 3 190.210 0.639 20 30 ACEDHM C#C[C@H](CC)N[C@@H](C)C(=O)[O-] 229876277 949661118 /nfs/dbraw/zinc/66/11/18/949661118.db2.gz OGLDXDCSPYQAJX-NKWVEPMBSA-N -1 3 155.197 0.461 20 30 ACEDHM C#C[C@@H](CC)N[C@H](C)C(=O)[O-] 229876281 949661518 /nfs/dbraw/zinc/66/15/18/949661518.db2.gz OGLDXDCSPYQAJX-RQJHMYQMSA-N -1 3 155.197 0.461 20 30 ACEDHM C#C[C@H](CC)N[C@H](C)C(=O)[O-] 229876287 949661579 /nfs/dbraw/zinc/66/15/79/949661579.db2.gz OGLDXDCSPYQAJX-RNFRBKRXSA-N -1 3 155.197 0.461 20 30 ACEDHM C#C[C@@H](CC)N[C@@H](C)C(=O)[O-] 229876271 949662242 /nfs/dbraw/zinc/66/22/42/949662242.db2.gz OGLDXDCSPYQAJX-BQBZGAKWSA-N -1 3 155.197 0.461 20 30 ACEDHM C[C@H](NCC1(C#N)CC1)C(=O)[O-] 691547948 954686664 /nfs/dbraw/zinc/68/66/64/954686664.db2.gz PAAARIQNZAOCNC-LURJTMIESA-N -1 3 168.196 0.353 20 30 ACEDHM C[C@@H](NCC1(C#N)CC1)C(=O)[O-] 691547950 954686697 /nfs/dbraw/zinc/68/66/97/954686697.db2.gz PAAARIQNZAOCNC-ZCFIWIBFSA-N -1 3 168.196 0.353 20 30 ACEDHM C=CC[C@@H](C)N1CCO[C@H](C(=O)[O-])C1 715035076 955110987 /nfs/dbraw/zinc/11/09/87/955110987.db2.gz IQSBJURJWUODJD-BDAKNGLRSA-N -1 3 199.250 0.736 20 30 ACEDHM C=CC[C@H](C)N1CCO[C@@H](C(=O)[O-])C1 715035078 955111300 /nfs/dbraw/zinc/11/13/00/955111300.db2.gz IQSBJURJWUODJD-DTWKUNHWSA-N -1 3 199.250 0.736 20 30 ACEDHM C=CC[C@H](C)N1CCO[C@H](C(=O)[O-])C1 715035082 955111586 /nfs/dbraw/zinc/11/15/86/955111586.db2.gz IQSBJURJWUODJD-IUCAKERBSA-N -1 3 199.250 0.736 20 30 ACEDHM C=CC[C@@H](C)N1CCO[C@@H](C(=O)[O-])C1 715035084 955111695 /nfs/dbraw/zinc/11/16/95/955111695.db2.gz IQSBJURJWUODJD-RKDXNWHRSA-N -1 3 199.250 0.736 20 30 ACEDHM C[C@@H](NCC1(C#N)CCC1)C(=O)[O-] 1589122187 956133682 /nfs/dbraw/zinc/13/36/82/956133682.db2.gz GOENVYGFDQCMDD-SSDOTTSWSA-N -1 3 182.223 0.743 20 30 ACEDHM C[C@H](NCC1(C#N)CCC1)C(=O)[O-] 1589122188 956134411 /nfs/dbraw/zinc/13/44/11/956134411.db2.gz GOENVYGFDQCMDD-ZETCQYMHSA-N -1 3 182.223 0.743 20 30 ACEDHM N#CC1(CNC2CC(C(=O)[O-])C2)CC1 1594604608 956163243 /nfs/dbraw/zinc/16/32/43/956163243.db2.gz YWKANDAVXJDYOW-UHFFFAOYSA-N -1 3 194.234 0.743 20 30 ACEDHM C#C[C@H](N[C@@H](C)C(=O)[O-])C(C)C 300770872 571910729 /nfs/dbraw/zinc/91/07/29/571910729.db2.gz QHAFVONRYGTLJZ-YUMQZZPRSA-N -1 3 169.224 0.707 20 30 ACEDHM C=C[C@@H](C)O[N-]C(=O)CCCCO 400839803 757132996 /nfs/dbraw/zinc/13/29/96/757132996.db2.gz VZXLOVIFKVBEPB-MRVPVSSYSA-N -1 3 187.239 0.771 20 30 ACEDHM C=C[C@@H](C)ONC(=O)c1c[n-]nn1 400824480 757134362 /nfs/dbraw/zinc/13/43/62/757134362.db2.gz JPEINUNKXQMDEX-RXMQYKEDSA-N -1 3 182.183 0.041 20 30 ACEDHM C=C[C@@H](C)ONC(=O)c1cnn[n-]1 400824480 757134396 /nfs/dbraw/zinc/13/43/96/757134396.db2.gz JPEINUNKXQMDEX-RXMQYKEDSA-N -1 3 182.183 0.041 20 30 ACEDHM C=C[C@@H](C)ONC(=O)c1cn[n-]n1 400824480 757134425 /nfs/dbraw/zinc/13/44/25/757134425.db2.gz JPEINUNKXQMDEX-RXMQYKEDSA-N -1 3 182.183 0.041 20 30 ACEDHM C=C(C)CO[N-]C(=O)CCCCO 400818554 757138090 /nfs/dbraw/zinc/13/80/90/757138090.db2.gz CDPJAALLDJXQSI-UHFFFAOYSA-N -1 3 187.239 0.773 20 30 ACEDHM C=C[C@H](C)ONC(=O)c1c[n-]nn1 400824481 757138618 /nfs/dbraw/zinc/13/86/18/757138618.db2.gz JPEINUNKXQMDEX-YFKPBYRVSA-N -1 3 182.183 0.041 20 30 ACEDHM C=C[C@H](C)ONC(=O)c1cnn[n-]1 400824481 757138650 /nfs/dbraw/zinc/13/86/50/757138650.db2.gz JPEINUNKXQMDEX-YFKPBYRVSA-N -1 3 182.183 0.041 20 30 ACEDHM C=C[C@H](C)ONC(=O)c1cn[n-]n1 400824481 757138656 /nfs/dbraw/zinc/13/86/56/757138656.db2.gz JPEINUNKXQMDEX-YFKPBYRVSA-N -1 3 182.183 0.041 20 30 ACEDHM C=C[C@H](C)O[N-]C(=O)CCCCO 400839805 757140067 /nfs/dbraw/zinc/14/00/67/757140067.db2.gz VZXLOVIFKVBEPB-QMMMGPOBSA-N -1 3 187.239 0.771 20 30 ACEDHM C=C[C@@H](C)O[N-]C(=O)CCC(C)=O 400950959 757146982 /nfs/dbraw/zinc/14/69/82/757146982.db2.gz XORPLUKVMGGTKZ-MRVPVSSYSA-N -1 3 185.223 0.978 20 30 ACEDHM C=C(C)CO[N-]C(=O)CCC(C)=O 400930623 757149315 /nfs/dbraw/zinc/14/93/15/757149315.db2.gz NWLGHVPWTAONFQ-UHFFFAOYSA-N -1 3 185.223 0.980 20 30 ACEDHM C=C(C)CONC(=O)c1c[n-]nn1 400901510 757149386 /nfs/dbraw/zinc/14/93/86/757149386.db2.gz MYFANCPDNCGRFI-UHFFFAOYSA-N -1 3 182.183 0.042 20 30 ACEDHM C=C(C)CONC(=O)c1cnn[n-]1 400901510 757149395 /nfs/dbraw/zinc/14/93/95/757149395.db2.gz MYFANCPDNCGRFI-UHFFFAOYSA-N -1 3 182.183 0.042 20 30 ACEDHM C=C(C)CONC(=O)c1cn[n-]n1 400901510 757149421 /nfs/dbraw/zinc/14/94/21/757149421.db2.gz MYFANCPDNCGRFI-UHFFFAOYSA-N -1 3 182.183 0.042 20 30 ACEDHM C=C[C@H](C)O[N-]C(=O)CCC(C)=O 400950960 757149882 /nfs/dbraw/zinc/14/98/82/757149882.db2.gz XORPLUKVMGGTKZ-QMMMGPOBSA-N -1 3 185.223 0.978 20 30 ACEDHM C[C@@H](C#N)CN(C)[C@H](C(=O)[O-])C1CC1 84094299 572486627 /nfs/dbraw/zinc/48/66/27/572486627.db2.gz PPLXOIXQILCKLL-CBAPKCEASA-N -1 3 196.250 0.941 20 30 ACEDHM CC[C@H](N[C@@H](C)CC#N)C(=O)[O-] 238294396 572534312 /nfs/dbraw/zinc/53/43/12/572534312.db2.gz YJSJMSVSYYZWAX-BQBZGAKWSA-N -1 3 170.212 0.741 20 30 ACEDHM C#CC(=O)N([O-])CCCC 885228800 757514715 /nfs/dbraw/zinc/51/47/15/757514715.db2.gz SBTXOYPFQJBKOY-UHFFFAOYSA-N -1 3 141.170 0.638 20 30 ACEDHM C#CC(C)(C)N(C)CC(=O)[O-] 1588388230 957991759 /nfs/dbraw/zinc/99/17/59/957991759.db2.gz QMGHMGJYWDSDHG-UHFFFAOYSA-N -1 3 155.197 0.415 20 30 ACEDHM CC[C@@](C)(NCCC#N)C(=O)[O-] 86799589 957992967 /nfs/dbraw/zinc/99/29/67/957992967.db2.gz DBHRZECYSRIVOY-MRVPVSSYSA-N -1 3 170.212 0.743 20 30 ACEDHM CC#CCN[C@@](C)(CC)C(=O)[O-] 86799760 957993675 /nfs/dbraw/zinc/99/36/75/957993675.db2.gz ARHZZAIFKPWEIR-VIFPVBQESA-N -1 3 169.224 0.853 20 30 ACEDHM CC[C@](C)(NCCC#N)C(=O)[O-] 86799587 957994527 /nfs/dbraw/zinc/99/45/27/957994527.db2.gz DBHRZECYSRIVOY-QMMMGPOBSA-N -1 3 170.212 0.743 20 30 ACEDHM CC#CCN1[C@H](C)CC[C@@H]1C(=O)[O-] 1588479080 958577969 /nfs/dbraw/zinc/57/79/69/958577969.db2.gz WVXUCDRQENIQTP-RKDXNWHRSA-N -1 3 181.235 0.947 20 30 ACEDHM C=C(CC)COC(=O)c1cnn[n-]1 308323074 573250963 /nfs/dbraw/zinc/25/09/63/573250963.db2.gz ZYAYAVYSYHMTMV-UHFFFAOYSA-N -1 3 181.195 0.928 20 30 ACEDHM C=C(CC)COC(=O)c1c[n-]nn1 308323074 573250965 /nfs/dbraw/zinc/25/09/65/573250965.db2.gz ZYAYAVYSYHMTMV-UHFFFAOYSA-N -1 3 181.195 0.928 20 30 ACEDHM CC#CCCCC(=O)[N-]OCCO 308321657 573251032 /nfs/dbraw/zinc/25/10/32/573251032.db2.gz BQHAIKAHIDZAFP-UHFFFAOYSA-N -1 3 185.223 0.220 20 30 ACEDHM C=CCCCOC(=O)c1cnn[n-]1 308338133 573269258 /nfs/dbraw/zinc/26/92/58/573269258.db2.gz PEHZRVSJTPAAOI-UHFFFAOYSA-N -1 3 181.195 0.928 20 30 ACEDHM C=CCCCOC(=O)c1c[n-]nn1 308338133 573269262 /nfs/dbraw/zinc/26/92/62/573269262.db2.gz PEHZRVSJTPAAOI-UHFFFAOYSA-N -1 3 181.195 0.928 20 30 ACEDHM C#CCN(CCC(=O)[O-])C1CSC1 1573463953 958931000 /nfs/dbraw/zinc/93/10/00/958931000.db2.gz SXHXOBCIHPVBHA-UHFFFAOYSA-N -1 3 199.275 0.512 20 30 ACEDHM C=C(C)CN1C[C@@H](O)C[C@@H]1C(=O)[O-] 163709595 959242441 /nfs/dbraw/zinc/24/24/41/959242441.db2.gz FQXKGLNEHLZFOR-JGVFFNPUSA-N -1 3 185.223 0.082 20 30 ACEDHM C=C(C)CN1C[C@H](O)C[C@@H]1C(=O)[O-] 163709459 959242824 /nfs/dbraw/zinc/24/28/24/959242824.db2.gz FQXKGLNEHLZFOR-HTQZYQBOSA-N -1 3 185.223 0.082 20 30 ACEDHM CC#CCN[C@H](CC)C(=O)[O-] 167695384 959354762 /nfs/dbraw/zinc/35/47/62/959354762.db2.gz HCJSMJWKMBVKSO-SSDOTTSWSA-N -1 3 155.197 0.463 20 30 ACEDHM CC#CCN[C@@H](CC)C(=O)[O-] 167695267 959355891 /nfs/dbraw/zinc/35/58/91/959355891.db2.gz HCJSMJWKMBVKSO-ZETCQYMHSA-N -1 3 155.197 0.463 20 30 ACEDHM C#CCOC(=O)c1ccc([O-])cc1O 34580365 573452175 /nfs/dbraw/zinc/45/21/75/573452175.db2.gz JOOYOUFXRBIIGU-UHFFFAOYSA-N -1 3 192.170 0.888 20 30 ACEDHM C[C@H](CC#N)N[C@H](C)C(=O)[O-] 217668736 959775561 /nfs/dbraw/zinc/77/55/61/959775561.db2.gz UVUBWNYBYCBFSS-PHDIDXHHSA-N -1 3 156.185 0.351 20 30 ACEDHM C[C@@H](CC#N)N[C@H](C)C(=O)[O-] 217668648 959775620 /nfs/dbraw/zinc/77/56/20/959775620.db2.gz UVUBWNYBYCBFSS-NTSWFWBYSA-N -1 3 156.185 0.351 20 30 ACEDHM C[C@H](N[C@H](C)CC#N)C(=O)[O-] 217668549 959775674 /nfs/dbraw/zinc/77/56/74/959775674.db2.gz UVUBWNYBYCBFSS-RITPCOANSA-N -1 3 156.185 0.351 20 30 ACEDHM C[C@@H](CC#N)N[C@@H](C)C(=O)[O-] 217668456 959775763 /nfs/dbraw/zinc/77/57/63/959775763.db2.gz UVUBWNYBYCBFSS-WDSKDSINSA-N -1 3 156.185 0.351 20 30 ACEDHM C[C@@H](C#N)CN(C)[C@@H](C(=O)[O-])C1CC1 226488799 959889151 /nfs/dbraw/zinc/88/91/51/959889151.db2.gz PPLXOIXQILCKLL-IONNQARKSA-N -1 3 196.250 0.941 20 30 ACEDHM C[C@H](C#N)CN(C)[C@@H](C(=O)[O-])C1CC1 226488806 959889275 /nfs/dbraw/zinc/88/92/75/959889275.db2.gz PPLXOIXQILCKLL-VXNVDRBHSA-N -1 3 196.250 0.941 20 30 ACEDHM C=CCCC(=O)[N-]OCC(C)(C)O 308170177 572890172 /nfs/dbraw/zinc/89/01/72/572890172.db2.gz ZFLCDJUTOOEFDV-UHFFFAOYSA-N -1 3 187.239 0.771 20 30 ACEDHM C[C@H](NCC(C)(C)C#N)C(=O)[O-] 129212077 573259047 /nfs/dbraw/zinc/25/90/47/573259047.db2.gz PEJAKIUDSZVNQW-LURJTMIESA-N -1 3 170.212 0.599 20 30 ACEDHM N#Cc1ccc(CNCCC(=O)[O-])o1 135559154 573356698 /nfs/dbraw/zinc/35/66/98/573356698.db2.gz KTFXYKHTHQSKFT-UHFFFAOYSA-N -1 3 194.190 0.716 20 30 ACEDHM C[C@@H](NCc1ccc(C#N)o1)C(=O)[O-] 135559652 573356357 /nfs/dbraw/zinc/35/63/57/573356357.db2.gz UJYWRVQRXYUTDU-ZCFIWIBFSA-N -1 3 194.190 0.714 20 30 ACEDHM C#CCO[N-]C(=O)[C@@H](CC)N(C)C 308385605 573409554 /nfs/dbraw/zinc/40/95/54/573409554.db2.gz WSZFGTUQHCFCDL-MRVPVSSYSA-N -1 3 184.239 0.008 20 30 ACEDHM C=C[C@H](CO)NC/C=C(/C)C(=O)[O-] 717504425 573599756 /nfs/dbraw/zinc/59/97/56/573599756.db2.gz GCAHDYZZXWQEDC-RBMBQVQZSA-N -1 3 185.223 0.154 20 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