smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1sccc1-c1c[nH]c[nH+]1 725245030 537897452 /nfs/dbraw/zinc/89/74/52/537897452.db2.gz DJUVRJXRGWOJFV-UHFFFAOYSA-N 1 2 175.216 2.010 50 30 AEEALO C/C=C\C(=[NH+]/CCC)OC 222044126 325628886 /nfs/dbraw/zinc/62/88/86/325628886.db2.gz ZVOXMNJVGYVKJL-LJWGDIBWSA-N 1 2 141.214 2.017 50 30 AEEALO C[C@H]1C[NH+]=C(Nc2ccccc2)S1 17241892 343046462 /nfs/dbraw/zinc/04/64/62/343046462.db2.gz QQURMDYWWNVZAF-QMMMGPOBSA-N 1 2 192.287 2.399 50 30 AEEALO C[N@H+](CCC#N)Cc1ccccc1 55525042 343336123 /nfs/dbraw/zinc/33/61/23/343336123.db2.gz PRTAQXYGPJREAD-UHFFFAOYSA-N 1 2 174.247 2.032 50 30 in-vitro AEEALO C[N@@H+](CCC#N)Cc1ccccc1 55525042 343336124 /nfs/dbraw/zinc/33/61/24/343336124.db2.gz PRTAQXYGPJREAD-UHFFFAOYSA-N 1 2 174.247 2.032 50 30 in-vitro AEEALO C#CC[N@@H+](C)Cc1ccccc1Cl 31623454 166018826 /nfs/dbraw/zinc/01/88/26/166018826.db2.gz MHSYOEXUHOXGIY-UHFFFAOYSA-N 1 2 193.677 2.405 50 30 AEEALO C#CC[N@H+](C)Cc1ccccc1Cl 31623454 166018829 /nfs/dbraw/zinc/01/88/29/166018829.db2.gz MHSYOEXUHOXGIY-UHFFFAOYSA-N 1 2 193.677 2.405 50 30 AEEALO C#CCn1c[nH+]c2cc(C)c(C)cc21 5234768 166035412 /nfs/dbraw/zinc/03/54/12/166035412.db2.gz MVASOUNOZMEWRN-UHFFFAOYSA-N 1 2 184.242 2.286 50 30 in-vitro AEEALO C#CCn1cc[nH+]c1-c1ccccc1 42012041 166036168 /nfs/dbraw/zinc/03/61/68/166036168.db2.gz YNDUPQAWCFAYOZ-UHFFFAOYSA-N 1 2 182.226 2.183 50 30 in-vitro AEEALO C/C=C/[NH+]=C(\CCC)OC 71785411 166064537 /nfs/dbraw/zinc/06/45/37/166064537.db2.gz MMAMCCNEBFSRDB-ZIRGRKGMSA-N 1 2 141.214 2.365 50 30 AEEALO C/[NH+]=C/c1ccccc1Br 6312726 166072518 /nfs/dbraw/zinc/07/25/18/166072518.db2.gz OUGRBUKXNUHZFX-UXBLZVDNSA-N 1 2 198.063 2.498 50 30 AEEALO C=CCN(CC=C)c1ccc([NH3+])cc1 41139388 166176851 /nfs/dbraw/zinc/17/68/51/166176851.db2.gz GZIKTSWYASVUSR-UHFFFAOYSA-N 1 2 188.274 2.447 50 30 AEEALO CN1CCS/C1=[NH+]/c1ccccc1 101922378 167922940 /nfs/dbraw/zinc/92/29/40/167922940.db2.gz GACCHRZLNADJNW-ZHACJKMWSA-N 1 2 192.287 2.353 50 30 AEEALO C[C@@H](CCc1ccccc1)[NH2+]CC#N 19535243 168339027 /nfs/dbraw/zinc/33/90/27/168339027.db2.gz UYVYYRDABLSAPL-NSHDSACASA-N 1 2 188.274 2.121 50 30 AEEALO N#CCCn1cc[nH+]c1-c1ccccc1 2508142 169095740 /nfs/dbraw/zinc/09/57/40/169095740.db2.gz BVYPJEBKDLFIDL-UHFFFAOYSA-N 1 2 197.241 2.464 50 30 in-vitro AEEALO N#CC[N@@H+]1CCC[C@@H]2CCCC[C@H]21 35174887 169096263 /nfs/dbraw/zinc/09/62/63/169096263.db2.gz BLOIDUVEBKSVSL-WDEREUQCSA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[N@H+]1CCC[C@@H]2CCCC[C@H]21 35174887 169096264 /nfs/dbraw/zinc/09/62/64/169096264.db2.gz BLOIDUVEBKSVSL-WDEREUQCSA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[N@@H+]1CCC[C@H]2CCCC[C@@H]21 35174894 169096838 /nfs/dbraw/zinc/09/68/38/169096838.db2.gz BLOIDUVEBKSVSL-MNOVXSKESA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[N@H+]1CCC[C@H]2CCCC[C@@H]21 35174894 169096841 /nfs/dbraw/zinc/09/68/41/169096841.db2.gz BLOIDUVEBKSVSL-MNOVXSKESA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[N@@H+]1CCC[C@H]2CCCC[C@H]21 35174892 169097027 /nfs/dbraw/zinc/09/70/27/169097027.db2.gz BLOIDUVEBKSVSL-GHMZBOCLSA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[N@H+]1CCC[C@H]2CCCC[C@H]21 35174892 169097028 /nfs/dbraw/zinc/09/70/28/169097028.db2.gz BLOIDUVEBKSVSL-GHMZBOCLSA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 35174890 169097134 /nfs/dbraw/zinc/09/71/34/169097134.db2.gz BLOIDUVEBKSVSL-QWRGUYRKSA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[N@H+]1CCC[C@@H]2CCCC[C@@H]21 35174890 169097136 /nfs/dbraw/zinc/09/71/36/169097136.db2.gz BLOIDUVEBKSVSL-QWRGUYRKSA-N 1 2 178.279 2.165 50 30 in-vitro AEEALO N#CC[NH2+]C12CC3CC(CC(C3)C1)C2 12343420 169098920 /nfs/dbraw/zinc/09/89/20/169098920.db2.gz OHYSSBLWXFRRIR-UHFFFAOYSA-N 1 2 190.290 2.068 50 30 AEEALO N#Cc1ccc(-c2ccc(N)[nH+]c2)cc1 16946510 169119330 /nfs/dbraw/zinc/11/93/30/169119330.db2.gz PKZQNCDYDLFBAI-UHFFFAOYSA-N 1 2 195.225 2.202 50 30 AEEALO N#CCC[NH2+]Cc1ccccc1Cl 19736868 171036208 /nfs/dbraw/zinc/03/62/08/171036208.db2.gz FYHLZGLZXYOLPA-UHFFFAOYSA-N 1 2 194.665 2.343 50 30 AEEALO CC(C)/[NH+]=C/c1ccc2c(c1)OCO2 39246265 171077406 /nfs/dbraw/zinc/07/74/06/171077406.db2.gz GUNYIXBGKOQIBY-WUXMJOGZSA-N 1 2 191.230 2.243 50 30 AEEALO N#Cc1cccc(-c2ccc(N)[nH+]c2)c1 16946507 171167689 /nfs/dbraw/zinc/16/76/89/171167689.db2.gz DKTXBIIMOGXSQM-UHFFFAOYSA-N 1 2 195.225 2.202 50 30 AEEALO C/C=C/C(=[NH+]/CCC)OC 43761615 171190609 /nfs/dbraw/zinc/19/06/09/171190609.db2.gz ZVOXMNJVGYVKJL-UFEJRDAESA-N 1 2 141.214 2.017 50 30 AEEALO N#CCC[N@@H+]1CCc2sccc2C1 19508941 171211245 /nfs/dbraw/zinc/21/12/45/171211245.db2.gz VYBYBRXQAVHTGC-UHFFFAOYSA-N 1 2 192.287 2.020 50 30 AEEALO N#CCC[N@H+]1CCc2sccc2C1 19508941 171211247 /nfs/dbraw/zinc/21/12/47/171211247.db2.gz VYBYBRXQAVHTGC-UHFFFAOYSA-N 1 2 192.287 2.020 50 30 AEEALO SCCc1[nH]c2ccccc2[nH+]1 151864 342928328 /nfs/dbraw/zinc/92/83/28/342928328.db2.gz RYZIBEDYAPAIOX-UHFFFAOYSA-N 1 2 178.260 2.035 50 30 in-vitro AEEALO N#Cc1ccc2c(c1)[nH+]c1ccccn12 1424218 342945253 /nfs/dbraw/zinc/94/52/53/342945253.db2.gz FIYNZQYMGOBOGI-UHFFFAOYSA-N 1 2 193.209 2.359 50 30 AEEALO CN(C)/C(Cl)=[NH+]/c1ccccc1 4219062 342988833 /nfs/dbraw/zinc/98/88/33/342988833.db2.gz GEMHFKXPOCTAIP-PKNBQFBNSA-N 1 2 182.654 2.475 50 30 in-vitro AEEALO Cc1[nH+]c2ccccc2n1CCC#N 11535674 343022438 /nfs/dbraw/zinc/02/24/38/343022438.db2.gz OKPRJLQPVVMRMX-UHFFFAOYSA-N 1 2 185.230 2.258 50 30 AEEALO Cc1cc2[nH+]cn(CC#N)c2cc1C 11737080 343024397 /nfs/dbraw/zinc/02/43/97/343024397.db2.gz BPRBGPQPKWEUAR-UHFFFAOYSA-N 1 2 185.230 2.177 50 30 in-vitro AEEALO C[N@H+](CCC#N)Cc1ccc(F)cc1 12553141 343031947 /nfs/dbraw/zinc/03/19/47/343031947.db2.gz ZOXBGACWDPYHFH-UHFFFAOYSA-N 1 2 192.237 2.171 50 30 AEEALO C[N@@H+](CCC#N)Cc1ccc(F)cc1 12553141 343031948 /nfs/dbraw/zinc/03/19/48/343031948.db2.gz ZOXBGACWDPYHFH-UHFFFAOYSA-N 1 2 192.237 2.171 50 30 AEEALO Cc1ccc(NC2=[NH+]CCS2)cc1 13835937 343037692 /nfs/dbraw/zinc/03/76/92/343037692.db2.gz ZIBKTRFJHTUEKA-UHFFFAOYSA-N 1 2 192.287 2.319 50 30 AEEALO C[C@H](CCc1ccccc1)[NH2+]CC#N 19535246 343057348 /nfs/dbraw/zinc/05/73/48/343057348.db2.gz UYVYYRDABLSAPL-LLVKDONJSA-N 1 2 188.274 2.121 50 30 AEEALO CCCC[NH+](CC#N)CCCC 19735134 343059557 /nfs/dbraw/zinc/05/95/57/343059557.db2.gz ZPVXOYNIUUYGQD-UHFFFAOYSA-N 1 2 168.284 2.412 50 30 in-vitro AEEALO C[N@H+](CCC#N)Cc1cccs1 19834144 343061618 /nfs/dbraw/zinc/06/16/18/343061618.db2.gz JBSSXBCDOCSSPW-UHFFFAOYSA-N 1 2 180.276 2.094 50 30 AEEALO C[N@@H+](CCC#N)Cc1cccs1 19834144 343061619 /nfs/dbraw/zinc/06/16/19/343061619.db2.gz JBSSXBCDOCSSPW-UHFFFAOYSA-N 1 2 180.276 2.094 50 30 AEEALO CCc1[nH+]c2ccccc2n1CC#N 31936345 343094871 /nfs/dbraw/zinc/09/48/71/343094871.db2.gz LDWRLUIROCONEB-UHFFFAOYSA-N 1 2 185.230 2.122 50 30 in-vitro AEEALO C[N@H+](CCC#N)Cc1ccsc1 35123779 343128227 /nfs/dbraw/zinc/12/82/27/343128227.db2.gz VEINUXWIFYRIFB-UHFFFAOYSA-N 1 2 180.276 2.094 50 30 AEEALO C[N@@H+](CCC#N)Cc1ccsc1 35123779 343128229 /nfs/dbraw/zinc/12/82/29/343128229.db2.gz VEINUXWIFYRIFB-UHFFFAOYSA-N 1 2 180.276 2.094 50 30 AEEALO CC(C)[C@H](C#N)[NH+]1CCCCC1 41049614 343227547 /nfs/dbraw/zinc/22/75/47/343227547.db2.gz HGMUXSPSDMJWDH-JTQLQIEISA-N 1 2 166.268 2.020 50 30 AEEALO CC(C)[C@@H](C#N)[NH+]1CCCCC1 41049613 343227690 /nfs/dbraw/zinc/22/76/90/343227690.db2.gz HGMUXSPSDMJWDH-SNVBAGLBSA-N 1 2 166.268 2.020 50 30 AEEALO Cc1ccsc1C[N@H+](C)CCC#N 58014300 343338545 /nfs/dbraw/zinc/33/85/45/343338545.db2.gz CCTCTYOTNUCFCZ-UHFFFAOYSA-N 1 2 194.303 2.402 50 30 AEEALO Cc1ccsc1C[N@@H+](C)CCC#N 58014300 343338547 /nfs/dbraw/zinc/33/85/47/343338547.db2.gz CCTCTYOTNUCFCZ-UHFFFAOYSA-N 1 2 194.303 2.402 50 30 AEEALO C[N@H+](CC#N)CC1CCCCCC1 95982648 343692081 /nfs/dbraw/zinc/69/20/81/343692081.db2.gz RLLMKTRHHFOSPN-UHFFFAOYSA-N 1 2 180.295 2.412 50 30 AEEALO C[N@@H+](CC#N)CC1CCCCCC1 95982648 343692084 /nfs/dbraw/zinc/69/20/84/343692084.db2.gz RLLMKTRHHFOSPN-UHFFFAOYSA-N 1 2 180.295 2.412 50 30 AEEALO C[NH+]=C1COc2ccc(Cl)cc2N1 96027526 343692869 /nfs/dbraw/zinc/69/28/69/343692869.db2.gz LKOJEBNQZZEOEW-UHFFFAOYSA-N 1 2 196.637 2.173 50 30 AEEALO c1ccc2c(c1)NC(=[NH+]C1CC1)CO2 96027535 343692873 /nfs/dbraw/zinc/69/28/73/343692873.db2.gz HDBHIKRRSAFIHT-UHFFFAOYSA-N 1 2 188.230 2.052 50 30 AEEALO Clc1ncccc1NC1=[NH+]CCC1 96027896 343692894 /nfs/dbraw/zinc/69/28/94/343692894.db2.gz KAKXDGACJXEXOQ-UHFFFAOYSA-N 1 2 195.653 2.148 50 30 AEEALO CC(O)=C([N+]#N)C(=O)c1ccccc1 136261172 343978686 /nfs/dbraw/zinc/97/86/86/343978686.db2.gz CYYVRGUWUAFEDN-UHFFFAOYSA-O 1 2 189.194 2.355 50 30 AEEALO Cc1cc(Cn2cc[nH+]c2)ccc1C#N 148827327 344059545 /nfs/dbraw/zinc/05/95/45/344059545.db2.gz RSUOWSGFGSNUNC-UHFFFAOYSA-N 1 2 197.241 2.112 50 30 AEEALO CN(C)C(Cl)=[NH+]c1ccccc1 256415788 344940872 /nfs/dbraw/zinc/94/08/72/344940872.db2.gz GEMHFKXPOCTAIP-UHFFFAOYSA-N 1 2 182.654 2.475 50 30 AEEALO c1ccc(NC2=[NH+]CCS2)cc1 13476046 351369233 /nfs/dbraw/zinc/36/92/33/351369233.db2.gz NNRDYOXKIWFNPP-UHFFFAOYSA-N 1 2 178.260 2.011 50 30 in-vitro AEEALO CC(C)=[NH+]Cc1csc(C)n1 15079916 351378168 /nfs/dbraw/zinc/37/81/68/351378168.db2.gz PNRBUPBOUFTROV-UHFFFAOYSA-N 1 2 168.265 2.432 50 30 AEEALO C[C@@H]1C[NH+]=C(Nc2ccccc2)S1 17241888 351382217 /nfs/dbraw/zinc/38/22/17/351382217.db2.gz QQURMDYWWNVZAF-MRVPVSSYSA-N 1 2 192.287 2.399 50 30 AEEALO c1ccc(NC2=[NH+]CCCS2)cc1 5772536 371618902 /nfs/dbraw/zinc/61/89/02/371618902.db2.gz ITMNZMYUHMBOMN-UHFFFAOYSA-N 1 2 192.287 2.401 50 30 in-vitro AEEALO