smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1nccnc1N1CCNCC1 2568777 132180605 /nfs/dbraw/zinc/18/06/05/132180605.db2.gz WPPOBKHQDPIZPS-UHFFFAOYSA-N 0 3 189.222 -0.242 50 30 ABEAHN N#Cc1ccnc(N2CCNCC2)n1 29753751 132187239 /nfs/dbraw/zinc/18/72/39/132187239.db2.gz GCSQTXKOGMEAGM-UHFFFAOYSA-N 0 3 189.222 -0.242 50 30 in-vitro ABEAHN CC(C)N(CC#CCO)CCO 1710095 342961005 /nfs/dbraw/zinc/96/10/05/342961005.db2.gz JNBBTBZJALNKHH-UHFFFAOYSA-N 0 3 171.240 -0.315 50 30 ABEAHN CN(C)CC/C(N)=N/O 6605606 343015556 /nfs/dbraw/zinc/01/55/56/343015556.db2.gz GZXWUQNIEZZMND-UHFFFAOYSA-N 0 3 131.179 -0.316 50 30 in-vitro ABEAHN CN(C)C[C@H]1CO1 19255043 343051958 /nfs/dbraw/zinc/05/19/58/343051958.db2.gz TWJYXMZUQAMMKA-YFKPBYRVSA-N 0 3 101.149 -0.053 50 30 ABEAHN CN1CCN(CC/C(N)=N/O)CC1 19430594 343055245 /nfs/dbraw/zinc/05/52/45/343055245.db2.gz QLBHBZSLRDGQTH-UHFFFAOYSA-N 0 3 186.259 -0.630 50 30 in-vitro ABEAHN Cc1c(CC(C#N)C(N)=O)cnn1C 44920546 343270163 /nfs/dbraw/zinc/27/01/63/343270163.db2.gz GFVRUCGTCQOERU-ZETCQYMHSA-N 0 3 192.222 -0.104 50 30 ABEAHN C[C@H](N)C/C(N)=N/O 70559701 343490066 /nfs/dbraw/zinc/49/00/66/343490066.db2.gz DEHWGLHBJIDNSE-VKHMYHEASA-N 0 3 117.152 -0.530 50 30 ABEAHN C#CCN[C@H]1CCOC1 70962366 343544920 /nfs/dbraw/zinc/54/49/20/343544920.db2.gz ZAXXPESMLYYBCM-ZETCQYMHSA-N 0 3 125.171 -0.002 50 30 ABEAHN C#CCN[C@@H]1CCOC1 70962365 343544929 /nfs/dbraw/zinc/54/49/29/343544929.db2.gz ZAXXPESMLYYBCM-SSDOTTSWSA-N 0 3 125.171 -0.002 50 30 ABEAHN C#CC1CCN(C(=O)CN)CC1 39082254 166014597 /nfs/dbraw/zinc/01/45/97/166014597.db2.gz ZINCCDBIUQRQDX-UHFFFAOYSA-N 0 3 166.224 -0.183 50 30 ABEAHN C#CCN 32098729 166017907 /nfs/dbraw/zinc/01/79/07/166017907.db2.gz JKANAVGODYYCQF-UHFFFAOYSA-N 0 3 55.080 -0.422 50 30 in-vitro ABEAHN C#CCN(C)CCO 1639901 166019059 /nfs/dbraw/zinc/01/90/59/166019059.db2.gz FKPAVGPHHCZBEB-UHFFFAOYSA-N 0 3 113.160 -0.456 50 30 in-vitro ABEAHN C#CCNCC#C 19798465 166021215 /nfs/dbraw/zinc/02/12/15/166021215.db2.gz RGSODMOUXWISAG-UHFFFAOYSA-N 0 3 93.129 -0.158 50 30 in-vitro ABEAHN C#CCNCCOC 20033344 166021594 /nfs/dbraw/zinc/02/15/94/166021594.db2.gz MFMIMCSNIHXRPA-UHFFFAOYSA-N 0 3 113.160 -0.144 50 30 ABEAHN C#CCNCCO 20033521 166022229 /nfs/dbraw/zinc/02/22/29/166022229.db2.gz VNZRQMZOCPCQFL-UHFFFAOYSA-N 0 3 99.133 -0.799 50 30 ABEAHN C#C[C@H](N)COC 83946449 166038357 /nfs/dbraw/zinc/03/83/57/166038357.db2.gz SFCJZXPSCKHLPU-YFKPBYRVSA-N 0 3 99.133 -0.407 50 30 ABEAHN C/C(=N\[O-])C(=O)NCCC[NH+](C)C 13757649 166053595 /nfs/dbraw/zinc/05/35/95/166053595.db2.gz IZKLBNAQLOUCLG-JXMROGBWSA-N 0 3 187.243 -0.096 50 30 ABEAHN CC(=O)[C@@H]1CNCCN1 211874388 166139681 /nfs/dbraw/zinc/13/96/81/166139681.db2.gz OKCYLHRBLSGLDK-LURJTMIESA-N 0 3 128.175 -0.381 50 30 ABEAHN CC(=O)[C@H]1CNCCN1 143754045 166140468 /nfs/dbraw/zinc/14/04/68/166140468.db2.gz OKCYLHRBLSGLDK-ZCFIWIBFSA-N 0 3 128.175 -0.381 50 30 ABEAHN C=CCN(CCO)CCO 157975 166176390 /nfs/dbraw/zinc/17/63/90/166176390.db2.gz ZAYJKJNSENNBGW-UHFFFAOYSA-N 0 3 145.202 -0.541 50 30 ABEAHN C=CCN1CCN(C(=O)CN)CC1 2599555 166180004 /nfs/dbraw/zinc/18/00/04/166180004.db2.gz ZLLIGTGLSYKGNV-UHFFFAOYSA-N 0 3 183.255 -0.725 50 30 ABEAHN C=CCNC(=O)[C@@H](C)N 19488259 166181969 /nfs/dbraw/zinc/18/19/69/166181969.db2.gz GXEQQAPKILGZLE-RXMQYKEDSA-N 0 3 128.175 -0.364 50 30 ABEAHN C=CCNC(=O)CN 11956592 166182934 /nfs/dbraw/zinc/18/29/34/166182934.db2.gz JDQBJMHNGNZBIO-UHFFFAOYSA-N 0 3 114.148 -0.753 50 30 in-vitro ABEAHN C=CCNC(=O)CN1CCNCC1 19807571 166183834 /nfs/dbraw/zinc/18/38/34/166183834.db2.gz JCJNDVCPEKLBEG-UHFFFAOYSA-N 0 3 183.255 -0.806 50 30 ABEAHN C=CCNC(=O)CNC 19508090 166184146 /nfs/dbraw/zinc/18/41/46/166184146.db2.gz JDPRYDGHIPLZMU-UHFFFAOYSA-N 0 3 128.175 -0.492 50 30 ABEAHN C=CCNC(=O)[C@H](C)N 11957318 166185463 /nfs/dbraw/zinc/18/54/63/166185463.db2.gz GXEQQAPKILGZLE-YFKPBYRVSA-N 0 3 128.175 -0.364 50 30 ABEAHN C=CCN[C@@H]1CCS(=O)(=O)C1 3038496 166191197 /nfs/dbraw/zinc/19/11/97/166191197.db2.gz OYOKNASZLZRFFM-SSDOTTSWSA-N 0 3 175.253 -0.051 50 30 in-vitro ABEAHN C=CCN[C@H]1CCS(=O)(=O)C1 3865800 166192766 /nfs/dbraw/zinc/19/27/66/166192766.db2.gz OYOKNASZLZRFFM-ZETCQYMHSA-N 0 3 175.253 -0.051 50 30 in-vitro ABEAHN C=CCN[C@H]1COC[C@@H]1O 37872215 166193096 /nfs/dbraw/zinc/19/30/96/166193096.db2.gz XGEVLRDHTNLKIB-BQBZGAKWSA-N 0 3 143.186 -0.478 50 30 ABEAHN C=CCS(=O)(=O)CCN 58249766 166199024 /nfs/dbraw/zinc/19/90/24/166199024.db2.gz MUYJHTAIMYCTET-UHFFFAOYSA-N 0 3 149.215 -0.454 50 30 in-vitro ABEAHN C=CCn1cc(CN)nn1 62289251 166208257 /nfs/dbraw/zinc/20/82/57/166208257.db2.gz NFHRRGLEQJEVHL-UHFFFAOYSA-N 0 3 138.174 -0.077 50 30 ABEAHN CC(C)(N)C(=O)NO 69635549 166398653 /nfs/dbraw/zinc/39/86/53/166398653.db2.gz IUTVWXZZHVZCQK-UHFFFAOYSA-N 0 3 118.136 -0.771 50 30 in-vitro ABEAHN CCOC(=O)C(C#N)S(C)(=O)=O 2033532 167344006 /nfs/dbraw/zinc/34/40/06/167344006.db2.gz LKHQLXFWSXMARE-RXMQYKEDSA-N 0 3 191.208 -0.514 50 30 ABEAHN CCOC(=O)C(C#N)NC(C)=O 1648176 167345161 /nfs/dbraw/zinc/34/51/61/167345161.db2.gz SLIRLABNGAZSHX-ZCFIWIBFSA-N 0 3 170.168 -0.422 50 30 in-vitro ABEAHN CCOC(=O)C(C#N)S(C)(=O)=O 1758263 167355837 /nfs/dbraw/zinc/35/58/37/167355837.db2.gz LKHQLXFWSXMARE-YFKPBYRVSA-N 0 3 191.208 -0.514 50 30 ABEAHN CCOC(=O)C(C#N)NC(C)=O 2044787 167356692 /nfs/dbraw/zinc/35/66/92/167356692.db2.gz SLIRLABNGAZSHX-LURJTMIESA-N 0 3 170.168 -0.422 50 30 in-vitro ABEAHN CN(C)C(=N)Nc1ncccn1 6371819 167819494 /nfs/dbraw/zinc/81/94/94/167819494.db2.gz NSOMAUOFFPXTCX-UHFFFAOYSA-N 0 3 165.200 -0.016 50 30 ABEAHN CN(C)C[C@@H]1CO1 19255041 167843818 /nfs/dbraw/zinc/84/38/18/167843818.db2.gz TWJYXMZUQAMMKA-RXMQYKEDSA-N 0 3 101.149 -0.053 50 30 ABEAHN CNC1(C#N)CCNCC1 40695123 167981834 /nfs/dbraw/zinc/98/18/34/167981834.db2.gz KNYJNBBSYXERPX-UHFFFAOYSA-N 0 3 139.202 -0.148 50 30 in-vitro ABEAHN COC(=O)C#CCN 95883562 168080567 /nfs/dbraw/zinc/08/05/67/168080567.db2.gz LBVRHGXLAUAWOZ-UHFFFAOYSA-N 0 3 113.116 -0.879 50 30 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50 30 ABEAHN N/C(=N\O)[C@H]1CCCCN1 70286924 169132863 /nfs/dbraw/zinc/13/28/63/169132863.db2.gz CRLUMDXTQRWLGE-RXMQYKEDSA-N 0 3 143.190 -0.125 50 30 in-vitro ABEAHN N/C(=N\O)[C@@H]1CCCCN1 70286923 169132900 /nfs/dbraw/zinc/13/29/00/169132900.db2.gz CRLUMDXTQRWLGE-YFKPBYRVSA-N 0 3 143.190 -0.125 50 30 in-vitro ABEAHN N=C(N)NN=C1C=CC(=O)C=C1 5785498 169139702 /nfs/dbraw/zinc/13/97/02/169139702.db2.gz SONVVDBBKOJLQF-UHFFFAOYSA-N 0 3 164.168 -0.479 50 30 ABEAHN N=C(N)NN=Cc1ccccc1O 4685302 169167690 /nfs/dbraw/zinc/16/76/90/169167690.db2.gz RRWSDYNYJQHNKL-VZUCSPMQSA-N 0 3 178.195 -0.001 50 30 ABEAHN N=C(N)NN=Cc1ccccn1 6591121 169167955 /nfs/dbraw/zinc/16/79/55/169167955.db2.gz KSLOKWBVLKXQPC-VZUCSPMQSA-N 0 3 163.184 -0.311 50 30 ABEAHN N=C(N)NN=Cc1ccco1 31648473 169168257 /nfs/dbraw/zinc/16/82/57/169168257.db2.gz QIGGLAVEVCQBGA-RUDMXATFSA-N 0 3 152.157 -0.113 50 30 ABEAHN NCC#CCN1CCOCC1 39320551 169173736 /nfs/dbraw/zinc/17/37/36/169173736.db2.gz JOWSVDKIKMAKOH-UHFFFAOYSA-N 0 3 154.213 -0.719 50 30 ABEAHN [NH3+]CCCCCNC(=O)/C=N/[O-] 13119613 169181463 /nfs/dbraw/zinc/18/14/63/169181463.db2.gz CCBMZMPVSNGRSI-UXBLZVDNSA-N 0 3 173.216 -0.308 50 30 ABEAHN O=C(/C=N/[O-])NCC1CC[NH2+]CC1 18161643 169315868 /nfs/dbraw/zinc/31/58/68/169315868.db2.gz GLTIQMMAPINCPQ-IZZDOVSWSA-N 0 3 185.227 -0.438 50 30 ABEAHN O=C(N=C1NCCS1)[C@@H]1CCCN1 57340637 169316195 /nfs/dbraw/zinc/31/61/95/169316195.db2.gz LJLLXXWLWXPQFP-LURJTMIESA-N 0 3 199.279 -0.043 50 30 ABEAHN O=C(N=C1NCCS1)[C@H]1CCCN1 57340634 169316449 /nfs/dbraw/zinc/31/64/49/169316449.db2.gz LJLLXXWLWXPQFP-ZCFIWIBFSA-N 0 3 199.279 -0.043 50 30 ABEAHN C[N+](C)(N)CC(=O)[O-] 3231237 171009289 /nfs/dbraw/zinc/00/92/89/171009289.db2.gz LIVGBSZVCXBCAN-UHFFFAOYSA-O 0 3 119.144 -0.979 50 30 ABEAHN N#CC(=N[O-])C(N)=O 4797451 171013529 /nfs/dbraw/zinc/01/35/29/171013529.db2.gz DXISQUITOXALCU-UWTATZPHSA-N 0 3 113.076 -0.870 50 30 ABEAHN N#CC(N=O)C(N)=O 4797451 171013532 /nfs/dbraw/zinc/01/35/32/171013532.db2.gz DXISQUITOXALCU-UWTATZPHSA-N 0 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153.185 -0.635 50 30 in-vitro ABEAHN C#C[C@@H](N)CC(=O)OCC 38809909 171174779 /nfs/dbraw/zinc/17/47/79/171174779.db2.gz XDCFZUJTBDNKAT-ZCFIWIBFSA-N 0 3 141.170 -0.100 50 30 ABEAHN CC#CCN 39251989 171188944 /nfs/dbraw/zinc/18/89/44/171188944.db2.gz YLBIBZCIFHPPKA-UHFFFAOYSA-N 0 3 69.107 -0.032 50 30 ABEAHN C#CCNC(=O)CNCC 44291021 171190307 /nfs/dbraw/zinc/19/03/07/171190307.db2.gz POKHJFUOTBUOQM-UHFFFAOYSA-N 0 3 140.186 -0.655 50 30 ABEAHN C#CCCN1CCC[C@@H]1C(N)=O 70159580 171194748 /nfs/dbraw/zinc/19/47/48/171194748.db2.gz DAHAWVLLTSHSIH-MRVPVSSYSA-N 0 3 166.224 -0.041 50 30 ABEAHN C#CCCN1CCC[C@H]1C(N)=O 70159581 171195258 /nfs/dbraw/zinc/19/52/58/171195258.db2.gz DAHAWVLLTSHSIH-QMMMGPOBSA-N 0 3 166.224 -0.041 50 30 ABEAHN C#CCNC(=O)[C@@H](C)N1CCNCC1 26516585 171211900 /nfs/dbraw/zinc/21/19/00/171211900.db2.gz YXMDUGUKTNNVFQ-SECBINFHSA-N 0 3 195.266 -0.971 50 30 in-vitro ABEAHN C#CCNC(=O)[C@H](C)N1CCNCC1 26516586 171211945 /nfs/dbraw/zinc/21/19/45/171211945.db2.gz YXMDUGUKTNNVFQ-VIFPVBQESA-N 0 3 195.266 -0.971 50 30 in-vitro ABEAHN C#C[C@@H](N)COC 83946448 171223315 /nfs/dbraw/zinc/22/33/15/171223315.db2.gz SFCJZXPSCKHLPU-RXMQYKEDSA-N 0 3 99.133 -0.407 50 30 ABEAHN N#CC1(N)CCNCC1 40695119 207352529 /nfs/dbraw/zinc/35/25/29/207352529.db2.gz YRQZAUSIVGMFNN-UHFFFAOYSA-N 0 3 125.175 -0.409 50 30 ABEAHN CC(C)[C@@H](N)C(=O)NO 3997609 342986522 /nfs/dbraw/zinc/98/65/22/342986522.db2.gz USSBBYRBOWZYSB-SCSAIBSYSA-N 0 3 132.163 -0.525 50 30 in-vivo ABEAHN C[NH+](C)CCCNC(=O)/C=N/[O-] 2213416 342970826 /nfs/dbraw/zinc/97/08/26/342970826.db2.gz KXUUSWWZIUKVHH-RMKNXTFCSA-N 0 3 173.216 -0.486 50 30 ABEAHN C[NH2+]CCCNC(=O)/C=N/[O-] 2391028 342972291 /nfs/dbraw/zinc/97/22/91/342972291.db2.gz CJCPPWFKRIQBCP-WEVVVXLNSA-N 0 3 159.189 -0.828 50 30 ABEAHN CC(C)[C@H](N)C(=O)NO 3997608 342986563 /nfs/dbraw/zinc/98/65/63/342986563.db2.gz USSBBYRBOWZYSB-BYPYZUCNSA-N 0 3 132.163 -0.525 50 30 ABEAHN CN(C)/C(N)=N/O 4504088 342992496 /nfs/dbraw/zinc/99/24/96/342992496.db2.gz 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