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[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-] 5827995 166024272 /nfs/dbraw/zinc/02/42/72/166024272.db2.gz SVZLFLOVBBGVRX-QMMMGPOBSA-N 0 0 193.206 -0.372 1 30 ABEFRN C#CC[NH2+][C@@H](CS)C(=O)[O-] 5579271 166024838 /nfs/dbraw/zinc/02/48/38/166024838.db2.gz WQDUFAAEIWFXPR-YFKPBYRVSA-N 0 0 159.210 -0.408 1 30 ABEFRN C#CC[NH2+][C@H](CS)C(=O)[O-] 5827997 166026837 /nfs/dbraw/zinc/02/68/37/166026837.db2.gz WQDUFAAEIWFXPR-RXMQYKEDSA-N 0 0 159.210 -0.408 1 30 ABEFRN C#CC[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-] 5828002 166027665 /nfs/dbraw/zinc/02/76/65/166027665.db2.gz SVZLFLOVBBGVRX-MRVPVSSYSA-N 0 0 193.206 -0.372 1 30 ABEFRN C#CC[N+](C)(C)NCCC(=O)[O-] 169309023 166034201 /nfs/dbraw/zinc/03/42/01/166034201.db2.gz ZBSYXNJQEUVEBV-UHFFFAOYSA-O 0 0 171.220 -0.325 1 30 ABEFRN C#CSc1c[nH]c(=O)[nH]c1=O 27647346 166035513 /nfs/dbraw/zinc/03/55/13/166035513.db2.gz ZELPNYHJNJRUJU-UHFFFAOYSA-N 0 0 168.177 -0.254 1 30 ABEFRN C/C=N\NC(N)=S 40845149 166069447 /nfs/dbraw/zinc/06/94/47/166069447.db2.gz OOPAKHKIEGNKDU-DJWKRKHSSA-N 0 0 117.177 -0.175 1 30 in-vivo ABEFRN C=C1C(=O)OC[C@]2(O)[C@@H](C)C[C@H](O)[C@H]12 45813825 166142175 /nfs/dbraw/zinc/14/21/75/166142175.db2.gz LXUJUDAHAYEQQN-BNJNZJEJSA-N 0 0 198.218 -0.153 1 30 biogenic,in-vitro ABEFRN C=CCCOS(N)(=O)=O 13530371 166167850 /nfs/dbraw/zinc/16/78/50/166167850.db2.gz SOZUGCPICBSEFG-UHFFFAOYSA-N 0 0 151.187 -0.217 1 30 ABEFRN C=CCNC(=O)ON1C(=O)CCC1=O 1624164 166183632 /nfs/dbraw/zinc/18/36/32/166183632.db2.gz HZOPATIHELMVJK-UHFFFAOYSA-N 0 0 198.178 -0.037 1 30 ABEFRN CC(=O)NCc1nc(C#N)c(N)o1 1650130 166278502 /nfs/dbraw/zinc/27/85/02/166278502.db2.gz HNZHOONMJKYQQB-UHFFFAOYSA-N 0 0 180.167 -0.235 1 30 ABEFRN CC(=O)N[C@H](CS)CCC(N)=O 27088537 166282474 /nfs/dbraw/zinc/28/24/74/166282474.db2.gz ZRIGDPJLTDWUJF-LURJTMIESA-N 0 0 190.268 -0.314 1 30 ABEFRN CC(=O)ON=C(c1c[nH]cn1)[N+](=O)[O-] 40764096 166287512 /nfs/dbraw/zinc/28/75/12/166287512.db2.gz PGRNXOBNEACSER-TWGQIWQCSA-N 0 0 198.138 -0.089 1 30 ABEFRN CC(=O)ON(C(C)=O)S(C)(=O)=O 13780517 166289062 /nfs/dbraw/zinc/28/90/62/166289062.db2.gz RJFQQCBLTFTAMI-UHFFFAOYSA-N 0 0 195.196 -0.727 1 30 ABEFRN CC(C)(N1C[C@H]1C#N)N1C[C@@H]1C(N)=O 27622314 166405125 /nfs/dbraw/zinc/40/51/25/166405125.db2.gz RPZOFMHRRHHDPZ-MSXWETCYSA-N 0 0 194.238 -0.900 1 30 in-man ABEFRN CCNC1=NC(=O)N(C)C(=O)/C1=N/O 101488288 167257549 /nfs/dbraw/zinc/25/75/49/167257549.db2.gz LFFTURASAAMAHJ-ONNFQVAWSA-N 0 0 198.182 -0.583 1 30 ABEFRN CCOC(=O)CNC(=O)N1C[C@H]1C#N 27560360 167333009 /nfs/dbraw/zinc/33/30/09/167333009.db2.gz VAPBVKRMZDEWNU-TZRNXQDGSA-N 0 0 197.194 -0.533 1 30 ABEFRN CCOC(=O)CNC(=O)N1C[C@@H]1C#N 27560358 167334609 /nfs/dbraw/zinc/33/46/09/167334609.db2.gz VAPBVKRMZDEWNU-OCAOPBLFSA-N 0 0 197.194 -0.533 1 30 ABEFRN CNC(=O)N1C[C@H]1C#N 27557726 167962975 /nfs/dbraw/zinc/96/29/75/167962975.db2.gz WEQIAZAZNSPRDD-WZIMWHJTSA-N 0 0 125.131 -0.466 1 30 ABEFRN CO/N=C(\C#N)C(=O)NCC#N 103199971 168074865 /nfs/dbraw/zinc/07/48/65/168074865.db2.gz JURCQQRTWWLWHP-BJMVGYQFSA-N 0 0 166.140 -0.848 1 30 ABEFRN CO/N=C(\C#N)C(=O)NC1=NOCC1 103180375 168075252 /nfs/dbraw/zinc/07/52/52/168075252.db2.gz QZJOKQBTCDVYLF-BJMVGYQFSA-N 0 0 196.166 -0.638 1 30 ABEFRN COC(=O)C#CC1(O)C=CC(=O)C=C1 1862798 168081035 /nfs/dbraw/zinc/08/10/35/168081035.db2.gz SBCNOLLKGYTHEH-UHFFFAOYSA-N 0 0 192.170 -0.411 1 30 ABEFRN COC[n+]1ccn(C)c1/C=N/[O-] 29227984 168192691 /nfs/dbraw/zinc/19/26/91/168192691.db2.gz YIIHPMSLLAVJGP-UHFFFAOYSA-O 0 0 170.192 -0.275 1 30 ABEFRN COCc1no[n+]([O-])c1C#N 40900074 168198027 /nfs/dbraw/zinc/19/80/27/168198027.db2.gz CTIBMRBGICVBKW-UHFFFAOYSA-N 0 0 155.113 -0.674 1 30 ABEFRN CS(=O)(=O)N/N=C/c1ccncc1 169345311 168291994 /nfs/dbraw/zinc/29/19/94/168291994.db2.gz YRFAWSANWGJHSJ-RMKNXTFCSA-N 0 0 199.235 -0.035 1 30 ABEFRN CS(=O)(=O)O/C=C1\CCOC1=O 1866262 168293969 /nfs/dbraw/zinc/29/39/69/168293969.db2.gz QTORPDIVQNLIIC-SNAWJCMRSA-N 0 0 192.192 -0.207 1 30 ABEFRN C[C@H]1C[C@H](O)[C@@H]2O[C@@H]2[C@H]1O 59205589 168662888 /nfs/dbraw/zinc/66/28/88/168662888.db2.gz CMZGQDPCPWKPGY-AZEWMMITSA-N 0 0 144.170 -0.485 1 30 ABEFRN C[C@](C#N)(NO)[C@@](C)(C#N)NO 1858618 168679452 /nfs/dbraw/zinc/67/94/52/168679452.db2.gz SUUMKLNUDQNQQK-PHDIDXHHSA-N 0 0 170.172 -0.491 1 30 ABEFRN C[C@]12O[C@@]1(C)[C@H]1C(=O)OC[C@H]1C2=O 17107228 168692385 /nfs/dbraw/zinc/69/23/85/168692385.db2.gz RFDCJNGGZLEIHA-UVYAHXQWSA-N 0 0 182.175 -0.094 1 30 ABEFRN Cn1cc[n+](CC[N+](=O)[O-])c1C=N[O-] 28769426 168697016 /nfs/dbraw/zinc/69/70/16/168697016.db2.gz JYXVQMIDAOAZHJ-UHFFFAOYSA-O 0 0 199.190 -0.603 1 30 ABEFRN N#C/N=C1/CCCN1CC(N)=O 100087137 169091472 /nfs/dbraw/zinc/09/14/72/169091472.db2.gz ZOBVZWRTRAJEKR-YFHOEESVSA-N 0 0 166.184 -0.553 1 30 ABEFRN N#Cc1c[n+]([O-])c2ccccc2[n+]1[O-] 27518829 169114765 /nfs/dbraw/zinc/11/47/65/169114765.db2.gz BJVCGEWLQTXZLH-UHFFFAOYSA-N 0 0 187.158 -0.022 1 30 ABEFRN NC(N=O)NN=Cc1ccco1 71333531 169132890 /nfs/dbraw/zinc/13/28/90/169132890.db2.gz WIUGRDSLULCDKV-XBXARRHUSA-N 0 0 168.156 -0.093 1 30 ABEFRN NN=Cc1ncc(CO)c(CO)c1O 169317761 169135083 /nfs/dbraw/zinc/13/50/83/169135083.db2.gz CGAULUWSEAWLLW-BIIKFXOESA-N 0 0 197.194 -0.936 1 30 ABEFRN NC(=O)C[n+]1ccccc1/C=N/[O-] 45289270 169154782 /nfs/dbraw/zinc/15/47/82/169154782.db2.gz JPBNNLSGGSABHU-UHFFFAOYSA-O 0 0 180.187 -0.733 1 30 ABEFRN NC(=S)NN/C=C1\C=CC=CC1=O 13130087 169166788 /nfs/dbraw/zinc/16/67/88/169166788.db2.gz TWJNYQYKLVMPRX-AATRIKPKSA-N 0 0 195.247 -0.097 3 30 ABEFRN [NH3+]C[C@@H](CS)CCS(=O)(=O)[O-] 13780948 169203763 /nfs/dbraw/zinc/20/37/63/169203763.db2.gz OKOJZTYYCDTNNN-YFKPBYRVSA-N 0 0 199.297 -0.231 1 30 ABEFRN [NH3+]C[C@H](CS)CCS(=O)(=O)[O-] 13780949 169211721 /nfs/dbraw/zinc/21/17/21/169211721.db2.gz OKOJZTYYCDTNNN-RXMQYKEDSA-N 0 0 199.297 -0.231 1 30 ABEFRN [NH3+]C[C@H](CS)C(=O)[O-] 12502595 169212064 /nfs/dbraw/zinc/21/20/64/169212064.db2.gz FYPWENBLKGNTDQ-GSVOUGTGSA-N 0 0 135.188 -0.424 1 30 in-vivo ABEFRN [NH3+][C@@H](CCS)S(=O)(=O)[O-] 12495678 169245012 /nfs/dbraw/zinc/24/50/12/169245012.db2.gz MHHDKRFQNZZMOE-GSVOUGTGSA-N 0 0 171.243 -0.521 1 30 endogenous,in-man ABEFRN [NH3+][C@@H]1C=C(CC(=O)[O-])C(=O)C1 26396988 169250761 /nfs/dbraw/zinc/25/07/61/169250761.db2.gz WDWSAECDGKASJI-RXMQYKEDSA-N 0 0 155.153 -0.312 1 30 ABEFRN [NH3+][C@H]1C=C(CC(=O)[O-])C(=O)C1 26396985 169270442 /nfs/dbraw/zinc/27/04/42/169270442.db2.gz WDWSAECDGKASJI-YFKPBYRVSA-N 0 0 155.153 -0.312 1 30 ABEFRN Nc1nc2c(c(=O)[nH]1)C(=O)C=CC2=O 29220146 169305464 /nfs/dbraw/zinc/30/54/64/169305464.db2.gz HUVIKNUAAJYWNT-UHFFFAOYSA-N 0 0 191.146 -0.300 1 30 ABEFRN Nc1ncnc2ncc(/C=N\O)nc12 27325252 169310114 /nfs/dbraw/zinc/31/01/14/169310114.db2.gz VLTYWMDBZQFSAV-OIXVIMQBSA-N 0 0 190.166 -0.190 1 30 ABEFRN O1C2C1C1OC1C1OC1C1OC21 1863451 169315152 /nfs/dbraw/zinc/31/51/52/169315152.db2.gz HJMUDJLOEPXOET-UHFFFAOYSA-N 0 0 168.148 -0.930 1 30 ABEFRN O=C(NO)[C@H]1COC(c2ccco2)=N1 26937848 169329749 /nfs/dbraw/zinc/32/97/49/169329749.db2.gz TYDQMRMSGDRPON-RXMQYKEDSA-N 0 0 196.162 -0.070 1 30 ABEFRN O=C1C=CC(O)(C#CCO)C=C1 1860498 169367034 /nfs/dbraw/zinc/36/70/34/169367034.db2.gz HYMUYMHBNHXVCF-UHFFFAOYSA-N 0 0 164.160 -0.592 1 30 ABEFRN O=c1cc(O)ccn1COCCO 100066894 169367702 /nfs/dbraw/zinc/36/77/02/169367702.db2.gz YYJYNFGZBONUOI-UHFFFAOYSA-N 0 0 185.179 -0.732 1 30 ABEFRN O=C1C[C@@H](CO)NC=C1O 9915898 169380821 /nfs/dbraw/zinc/38/08/21/169380821.db2.gz HDFFVGSQUQVTJK-BYPYZUCNSA-N 0 0 143.142 -0.691 1 30 ABEFRN O=C1C[C@H](CO)NC=C1O 9915899 169382524 /nfs/dbraw/zinc/38/25/24/169382524.db2.gz HDFFVGSQUQVTJK-SCSAIBSYSA-N 0 0 143.142 -0.691 1 30 ABEFRN O=C1CNC(=O)C1=CNCCCO 102900999 169384905 /nfs/dbraw/zinc/38/49/05/169384905.db2.gz GLBPHBBYUSDEFK-RUDMXATFSA-N 0 0 184.195 -0.619 1 30 ABEFRN O=C1NC2=NOC(=O)NC2=NO1 1650539 169384924 /nfs/dbraw/zinc/38/49/24/169384924.db2.gz NCZFFQILBOPIAQ-UHFFFAOYSA-N 0 0 170.084 -0.703 1 30 ABEFRN O=C1NOC/C(=N/O)N1 33493908 169388593 /nfs/dbraw/zinc/38/85/93/169388593.db2.gz XSWYCDWEDMSEBU-UHFFFAOYSA-N 0 0 131.091 -0.982 1 30 ABEFRN OCC#CCNCl 1614438 169423205 /nfs/dbraw/zinc/42/32/05/169423205.db2.gz VIPYIGYVTCHTPP-UHFFFAOYSA-N 0 0 119.551 -0.275 1 30 ABEFRN C#CCOC[n+]1ccn(C)c1/C=N/[O-] 5764933 171018258 /nfs/dbraw/zinc/01/82/58/171018258.db2.gz YDSFJKHMJKIHDA-UHFFFAOYSA-O 0 0 194.214 -0.272 1 30 ABEFRN O=[N+]([O-])C(=N[O-])c1c[nH]c[nH+]1 28466145 171048012 /nfs/dbraw/zinc/04/80/12/171048012.db2.gz UXXKJZUOJQZYJB-DAXSKMNVSA-N 0 0 156.101 -0.178 1 30 ABEFRN O=[N+]([O-])OC[C@H](CS)O[N+](=O)[O-] 33966282 171052139 /nfs/dbraw/zinc/05/21/39/171052139.db2.gz JURUWVOVERWTAJ-GSVOUGTGSA-N 0 0 198.156 -0.299 1 30 ABEFRN O=[N+]([O-])OC[C@@H](CS)O[N+](=O)[O-] 33966281 171052492 /nfs/dbraw/zinc/05/24/92/171052492.db2.gz JURUWVOVERWTAJ-VKHMYHEASA-N 0 0 198.156 -0.299 1 30 ABEFRN O=C([O-])C[n+]1cccc(/C=N/O)c1 45254837 171092493 /nfs/dbraw/zinc/09/24/93/171092493.db2.gz KXZCMWIDBSTCNI-RUDMXATFSA-O 0 0 181.171 -0.133 1 30 ABEFRN O=C([O-])C[n+]1ccc(/C=N/O)cc1 45245784 171092502 /nfs/dbraw/zinc/09/25/02/171092502.db2.gz LPYSGCQDPLPNOT-UHFFFAOYSA-O 0 0 181.171 -0.133 1 30 ABEFRN C#CCNC(=O)/C(C#N)=N/OC 103187645 171146794 /nfs/dbraw/zinc/14/67/94/171146794.db2.gz NPWFEINLIVQTLL-UXBLZVDNSA-N 0 0 165.152 -0.738 1 30 ABEFRN C#CCCOS(N)(=O)=O 13530374 171206929 /nfs/dbraw/zinc/20/69/29/171206929.db2.gz JWJFYDSBQDUHDA-UHFFFAOYSA-N 0 0 149.171 -0.770 1 30 ABEFRN O=CC[C@@H](O)C#CC#C[C@H](O)CCO 103570721 290729052 /nfs/dbraw/zinc/72/90/52/290729052.db2.gz CKUNPXPVCIRLJJ-XTKVZWQSSA-N 0 0 196.202 -0.831 1 30 biogenic,in-vitro ABEFRN CC1=CC(=O)NOS1(=O)=O 71789531 343558511 /nfs/dbraw/zinc/55/85/11/343558511.db2.gz UBUFQMSEFXJLIW-UHFFFAOYSA-N 0 0 163.154 -0.719 1 30 ABEFRN COC(=O)N([O-])C(C)=O 95909270 560060011 /nfs/dbraw/zinc/06/00/11/560060011.db2.gz SXERDDNDADXSNW-UHFFFAOYSA-N 0 0 133.103 -0.010 1 30 biogenic,in-vitro ABEFRN CN1[C@H]2CC(O)C[C@@H]1[C@H]1O[C@@H]21 21985914 560091951 /nfs/dbraw/zinc/09/19/51/560091951.db2.gz FIMXSEMBHGTNKT-UPGAHCIJSA-N 0 0 155.197 -0.409 1 30 biogenic,in-vitro ABEFRN O=C1C=C2C(=NC[C@@H]2O)CC1=O 5134833 560200837 /nfs/dbraw/zinc/20/08/37/560200837.db2.gz PTQNKGWWIYGAAE-QMMMGPOBSA-N 0 0 165.148 -0.730 1 30 endogenous,in-vitro ABEFRN O=C1C=C2C(=NC[C@H]2O)CC1=O 5157167 560200900 /nfs/dbraw/zinc/20/09/00/560200900.db2.gz PTQNKGWWIYGAAE-MRVPVSSYSA-N 0 0 165.148 -0.730 1 30 endogenous,in-vitro ABEFRN C[C@@H](S)C[C@@H]1NC(=O)NC1=O 13548782 560219691 /nfs/dbraw/zinc/21/96/91/560219691.db2.gz AZVYKZVXFUFETE-DMTCNVIQSA-N 0 0 174.225 -0.097 1 30 in-vitro ABEFRN C[C@H](S)C[C@@H]1NC(=O)NC1=O 13548785 560219709 /nfs/dbraw/zinc/21/97/09/560219709.db2.gz AZVYKZVXFUFETE-IMJSIDKUSA-N 0 0 174.225 -0.097 1 30 in-vitro ABEFRN C#CC#C[C@@H](O)CCO 15270336 571738951 /nfs/dbraw/zinc/73/89/51/571738951.db2.gz VTFRDZFVCKUXNE-SSDOTTSWSA-N 0 0 124.139 -0.634 1 30 endogenous,in-man ABEFRN C#CC#C[C@H](O)CCO 15270333 571739162 /nfs/dbraw/zinc/73/91/62/571739162.db2.gz VTFRDZFVCKUXNE-ZETCQYMHSA-N 0 0 124.139 -0.634 1 30 endogenous,in-man ABEFRN C#CCNC(=O)ON1C(=O)CCC1=O 1624163 571776527 /nfs/dbraw/zinc/77/65/27/571776527.db2.gz MYMRMWYUCXLDAA-UHFFFAOYSA-N 0 0 196.162 -0.590 1 30 ABEFRN C[C@H]([NH3+])C(=O)NC(CS)C(=O)[O-] 100385771 571803277 /nfs/dbraw/zinc/80/32/77/571803277.db2.gz FIJURWBCPJOQIA-VKHMYHEASA-N 0 0 192.240 -0.335 1 30 endogenous,in-vitro ABEFRN [NH3+][C@H](CS)C(=O)NCC(=O)[O-] 69486620 574415817 /nfs/dbraw/zinc/41/58/17/574415817.db2.gz QDRAQBYFAPIHRX-GSVOUGTGSA-N 0 0 178.213 -0.725 1 30 endogenous,in-vitro ABEFRN CC(NC(=O)[C@H]([NH3+])CS)C(=O)[O-] 69486586 574415791 /nfs/dbraw/zinc/41/57/91/574415791.db2.gz OWAUDJYEHJKSOH-SCSAIBSYSA-N 0 0 192.240 -0.335 1 30 endogenous,in-vitro ABEFRN CC(NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] 69486585 574415795 /nfs/dbraw/zinc/41/57/95/574415795.db2.gz OWAUDJYEHJKSOH-BYPYZUCNSA-N 0 0 192.240 -0.335 1 30 endogenous,in-vitro ABEFRN [NH3+][C@@H](CS)C(=O)NCC(=O)[O-] 69486622 574415811 /nfs/dbraw/zinc/41/58/11/574415811.db2.gz QDRAQBYFAPIHRX-VKHMYHEASA-N 0 0 178.213 -0.725 1 30 endogenous,in-vitro ABEFRN [NH3+]CC(=O)NC(CS)C(=O)[O-] 69486908 574415881 /nfs/dbraw/zinc/41/58/81/574415881.db2.gz LGSJRFOTTVHFGG-UHFFFAOYSA-N 0 0 178.213 -0.724 1 30 endogenous,in-vitro ABEFRN [NH2+]=CN[C@@H](CS)C(=O)[O-] 69488483 574416364 /nfs/dbraw/zinc/41/63/64/574416364.db2.gz COIVWTDIPHCEMO-VKHMYHEASA-N 0 0 148.187 -0.434 1 30 endogenous,in-vitro ABEFRN [NH2+]=CN[C@H](CS)C(=O)[O-] 69488486 574416365 /nfs/dbraw/zinc/41/63/65/574416365.db2.gz COIVWTDIPHCEMO-GSVOUGTGSA-N 0 0 148.187 -0.434 1 30 endogenous,in-vitro ABEFRN C[C@@H]([NH3+])C(=O)NC(CS)C(=O)[O-] 100385769 574417305 /nfs/dbraw/zinc/41/73/05/574417305.db2.gz FIJURWBCPJOQIA-GSVOUGTGSA-N 0 0 192.240 -0.335 1 30 endogenous,in-vitro ABEFRN