smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CC#N)[N@H+](C)Cc1cc(C(=O)[O-])cs1 ZINC000711376563 977537450 /nfs/dbraw/zinc/53/74/50/977537450.db2.gz DEQZAEWHFOWGFK-MRVPVSSYSA-N 0 2 238.312 2.180 10 30 BEEELN C[C@H](CC#N)[N@@H+](C)Cc1cc(C(=O)[O-])cs1 ZINC000711376563 977537454 /nfs/dbraw/zinc/53/74/54/977537454.db2.gz DEQZAEWHFOWGFK-MRVPVSSYSA-N 0 2 238.312 2.180 10 30 BEEELN CCOC(OCC)/C(=N/O)c1ccccc1 ZINC000216689022 342838371 /nfs/dbraw/zinc/83/83/71/342838371.db2.gz JEYQCYMQDUVADO-ACCUITESSA-N 0 2 223.272 2.264 10 30 BEEELN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccccn2)c1 ZINC000012360591 342850183 /nfs/dbraw/zinc/85/01/83/342850183.db2.gz XXWPLMSLMQTBCK-ZSOIEALJSA-N 0 2 243.222 2.446 10 30 BEEELN C[C@@H](C#N)C(=O)c1nscc1Br ZINC000404752810 352046253 /nfs/dbraw/zinc/04/62/53/352046253.db2.gz YCDGRZIFOJBMIU-BYPYZUCNSA-N 0 2 245.101 2.248 10 30 BEEELN C[C@H](C#N)C(=O)c1nscc1Br ZINC000404752812 352046386 /nfs/dbraw/zinc/04/63/86/352046386.db2.gz YCDGRZIFOJBMIU-SCSAIBSYSA-N 0 2 245.101 2.248 10 30 BEEELN C=CC[C@H](C)Oc1ccc[nH+]c1C(=O)[O-] ZINC000584610801 358274479 /nfs/dbraw/zinc/27/44/79/358274479.db2.gz NCULIIHWAHVBDB-QMMMGPOBSA-N 0 2 207.229 2.123 10 30 BEEELN CCCOc1cccc2c1[nH]cc(C#N)c2=O ZINC000019478299 169326125 /nfs/dbraw/zinc/32/61/25/169326125.db2.gz XOLCSDQHWRVXHM-UHFFFAOYSA-N 0 2 228.251 2.189 10 30 BEEELN CCOC(=O)c1cc(C#N)c(O)c(C(F)F)c1 ZINC000575388120 386958033 /nfs/dbraw/zinc/95/80/33/386958033.db2.gz XFHIDJIRKSZMNU-UHFFFAOYSA-N 0 2 241.193 2.378 10 30 BEEELN COC(=O)c1cc(O)c(C(F)(F)F)cc1C#N ZINC000575392230 386964817 /nfs/dbraw/zinc/96/48/17/386964817.db2.gz OTDFBKBFVCBNCE-UHFFFAOYSA-N 0 2 245.156 2.069 10 30 BEEELN C#CCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000106901591 323841483 /nfs/dbraw/zinc/84/14/83/323841483.db2.gz VKAFVWPMGZVJIM-UHFFFAOYSA-N 0 2 244.077 2.062 10 30 BEEELN C[C@H](CC#N)[N@H+](C)Cc1csc(C(=O)[O-])c1 ZINC000689077820 976205974 /nfs/dbraw/zinc/20/59/74/976205974.db2.gz MRKXFHSKKZRKMZ-MRVPVSSYSA-N 0 2 238.312 2.180 10 30 BEEELN C[C@H](CC#N)[N@@H+](C)Cc1csc(C(=O)[O-])c1 ZINC000689077820 976205986 /nfs/dbraw/zinc/20/59/86/976205986.db2.gz MRKXFHSKKZRKMZ-MRVPVSSYSA-N 0 2 238.312 2.180 10 30 BEEELN CSc1nc(Cl)c(C=NO)c(Cl)n1 ZINC000255997262 135130401 /nfs/dbraw/zinc/13/04/01/135130401.db2.gz QNDOJFRYZPCHJA-UHFFFAOYSA-N 0 2 238.099 2.313 10 30 BEEELN CC1CCC(C#N)(NC(=O)C(F)(F)F)CC1 ZINC000040356839 168149056 /nfs/dbraw/zinc/14/90/56/168149056.db2.gz PDQISRYLLXAFSA-UHFFFAOYSA-N 0 2 234.221 2.137 10 30 BEEELN C[C@@H]1OCC[C@H]1NC(=O)c1cccnc1C1CC1 ZINC000329624003 136368073 /nfs/dbraw/zinc/36/80/73/136368073.db2.gz GCBBLERDTXTSGK-JOYOIKCWSA-N 0 2 246.310 2.441 10 30 BEEELN C/C(=N/N)c1cc(Cl)cc(Cl)c1O ZINC000100061780 187290676 /nfs/dbraw/zinc/29/06/76/187290676.db2.gz CASVZNKXIBRZOU-QCDXTXTGSA-N 0 2 219.071 2.382 10 30 BEEELN COc1cc2c(cc1OC)C(O)=C(C=O)CC2 ZINC000147863135 346030765 /nfs/dbraw/zinc/03/07/65/346030765.db2.gz ODILOHKMLZJJCI-VQHVLOKHSA-N 0 2 234.251 2.275 10 30 BEEELN O=C(/C=N/O)Nc1ccc2sccc2c1 ZINC000149959414 346165562 /nfs/dbraw/zinc/16/55/62/346165562.db2.gz OLUZCCRMSQLIJQ-IZZDOVSWSA-N 0 2 220.253 2.300 10 30 BEEELN N#C[C@@H](C(=O)[C@H]1CCCO1)c1cccs1 ZINC000052902564 353132025 /nfs/dbraw/zinc/13/20/25/353132025.db2.gz WOHQVYGEOQBXSZ-RKDXNWHRSA-N 0 2 221.281 2.103 10 30 BEEELN N#CC(C(=O)[C@H]1CCCO1)c1cccs1 ZINC000052902564 353132028 /nfs/dbraw/zinc/13/20/28/353132028.db2.gz WOHQVYGEOQBXSZ-RKDXNWHRSA-N 0 2 221.281 2.103 10 30 BEEELN N#C[C@H](C(=O)[C@@H]1CCCO1)c1cccs1 ZINC000052902563 353132105 /nfs/dbraw/zinc/13/21/05/353132105.db2.gz WOHQVYGEOQBXSZ-IUCAKERBSA-N 0 2 221.281 2.103 10 30 BEEELN N#CC(C(=O)[C@@H]1CCCO1)c1cccs1 ZINC000052902563 353132109 /nfs/dbraw/zinc/13/21/09/353132109.db2.gz WOHQVYGEOQBXSZ-IUCAKERBSA-N 0 2 221.281 2.103 10 30 BEEELN Cc1cc([N+](=O)[O-])ccc1/C(Cl)=N/O ZINC000584611462 358275497 /nfs/dbraw/zinc/27/54/97/358275497.db2.gz CYGIDLARCJUFLO-NTMALXAHSA-N 0 2 214.608 2.278 10 30 BEEELN O=C(/C=N/O)c1cccc(Br)c1 ZINC000584609075 358269897 /nfs/dbraw/zinc/26/98/97/358269897.db2.gz KCDHRZJWCYKGAS-BJMVGYQFSA-N 0 2 228.045 2.092 10 30 BEEELN ONCC(C#Cc1ccccc1)C(F)(F)F ZINC000584647593 358302163 /nfs/dbraw/zinc/30/21/63/358302163.db2.gz FECJWNYTTZKAHO-SNVBAGLBSA-N 0 2 229.201 2.195 10 30 BEEELN C[C@H](C#N)C(=O)c1occc1Br ZINC000575506374 387373059 /nfs/dbraw/zinc/37/30/59/387373059.db2.gz GMGXTABWMFSPLJ-RXMQYKEDSA-N 0 2 228.045 2.384 10 30 BEEELN CC[N@H+](CCC#N)Cc1cc(C(=O)[O-])cs1 ZINC000711378881 977537956 /nfs/dbraw/zinc/53/79/56/977537956.db2.gz SERCGWDCPXJPBY-UHFFFAOYSA-N 0 2 238.312 2.182 10 30 BEEELN CC[N@@H+](CCC#N)Cc1cc(C(=O)[O-])cs1 ZINC000711378881 977537958 /nfs/dbraw/zinc/53/79/58/977537958.db2.gz SERCGWDCPXJPBY-UHFFFAOYSA-N 0 2 238.312 2.182 10 30 BEEELN C=C[C@H](C)NC(=O)c1ccc(S)cc1 ZINC000235505193 344927707 /nfs/dbraw/zinc/92/77/07/344927707.db2.gz KJXTUCXWZDLNDB-QMMMGPOBSA-N 0 2 207.298 2.280 10 30 BEEELN N#C[C@@H](C(=O)[C@@H]1CCCO1)c1cccs1 ZINC000052902561 353132111 /nfs/dbraw/zinc/13/21/11/353132111.db2.gz WOHQVYGEOQBXSZ-BDAKNGLRSA-N 0 2 221.281 2.103 10 30 BEEELN N#CC(C(=O)[C@@H]1CCCO1)c1cccs1 ZINC000052902561 353132113 /nfs/dbraw/zinc/13/21/13/353132113.db2.gz WOHQVYGEOQBXSZ-BDAKNGLRSA-N 0 2 221.281 2.103 10 30 BEEELN N#C[C@@H](C(=O)[C@H]1CCCO1)c1ccccc1F ZINC000049671554 181054542 /nfs/dbraw/zinc/05/45/42/181054542.db2.gz XTNXEDSYZLTLFL-ZYHUDNBSSA-N 0 2 233.242 2.181 10 30 BEEELN N#CC(C(=O)[C@H]1CCCO1)c1ccccc1F ZINC000049671554 181054544 /nfs/dbraw/zinc/05/45/44/181054544.db2.gz XTNXEDSYZLTLFL-ZYHUDNBSSA-N 0 2 233.242 2.181 10 30 BEEELN N#C[C@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 ZINC000100905358 181068016 /nfs/dbraw/zinc/06/80/16/181068016.db2.gz LFXTTZMNZZKSPO-VXGBXAGGSA-N 0 2 213.236 2.325 10 30 BEEELN C=CC/C(=N/O)c1ccc([N+](=O)[O-])cc1 ZINC000584613632 358278016 /nfs/dbraw/zinc/27/80/16/358278016.db2.gz ULTSZEIQDFHWAI-KHPPLWFESA-N 0 2 206.201 2.349 10 30 BEEELN C/[NH+]=C1\CC[N@@H+]2CCc3ccccc3[C@H]2C1 ZINC000584605274 358264577 /nfs/dbraw/zinc/26/45/77/358264577.db2.gz ICTYEVZKPMCCKA-FQZGENGWSA-N 0 2 214.312 2.450 10 30 BEEELN O=C(/C=N/O)c1ccccc1Br ZINC000141699113 368412705 /nfs/dbraw/zinc/41/27/05/368412705.db2.gz YRUDEXOYOJEORP-BJMVGYQFSA-N 0 2 228.045 2.092 10 30 BEEELN O=C(/C=N/O)c1ccc(Br)cc1 ZINC000038976267 384098855 /nfs/dbraw/zinc/09/88/55/384098855.db2.gz FFJWXANTUQPJJO-BJMVGYQFSA-N 0 2 228.045 2.092 10 30 BEEELN C=C[C@@H](C)NC(=O)c1ccc(S)cc1 ZINC000235201067 384259101 /nfs/dbraw/zinc/25/91/01/384259101.db2.gz KJXTUCXWZDLNDB-MRVPVSSYSA-N 0 2 207.298 2.280 10 30 BEEELN O=C(/C=C/Cl)c1c(O)cccc1F ZINC000575462539 387036338 /nfs/dbraw/zinc/03/63/38/387036338.db2.gz KZLWBARBCQYYNG-SNAWJCMRSA-N 0 2 200.596 2.467 10 30 BEEELN N#Cc1cc(O)c(C(F)F)c([N+](=O)[O-])c1 ZINC000575669325 387329919 /nfs/dbraw/zinc/32/99/19/387329919.db2.gz SFMCSGYTYGOVQP-UHFFFAOYSA-N 0 2 214.127 2.110 10 30 BEEELN C/C(=N\O)c1ccc([N+](=O)[O-])cc1Cl ZINC000306366107 387916273 /nfs/dbraw/zinc/91/62/73/387916273.db2.gz FJHHFBDQJNBBKF-BJMVGYQFSA-N 0 2 214.608 2.446 10 30 BEEELN COc1ccc(OC)c(/C(Cl)=N/O)c1 ZINC000228815594 322929738 /nfs/dbraw/zinc/92/97/38/322929738.db2.gz SGTOYCNFMMCYJJ-LUAWRHEFSA-N 0 2 215.636 2.078 10 30 BEEELN COc1cc2cc(C#N)c(=S)[nH]c2cc1OC ZINC000084075404 175026773 /nfs/dbraw/zinc/02/67/73/175026773.db2.gz JYKAZSQFJNNMPR-UHFFFAOYSA-N 0 2 246.291 2.412 10 30 BEEELN N#Cc1c[nH]c2c(F)ccc(Cl)c2c1=O ZINC000019502374 187252981 /nfs/dbraw/zinc/25/29/81/187252981.db2.gz NZJUALPFBBMWNH-UHFFFAOYSA-N 0 2 222.606 2.192 10 30 BEEELN N#CCC(=O)c1nscc1Br ZINC000404752351 343605587 /nfs/dbraw/zinc/60/55/87/343605587.db2.gz XRYNFWICLPRMFR-UHFFFAOYSA-N 0 2 231.074 2.002 10 30 BEEELN Cc1cc(NC2CC[NH+](C)CC2)c(C#N)c(C)[nH+]1 ZINC000157390670 344045734 /nfs/dbraw/zinc/04/57/34/344045734.db2.gz ROFGAUSASWLYLT-UHFFFAOYSA-N 0 2 244.342 2.076 10 30 BEEELN N#CC[C@@H]1[NH2+]CCc2cc(Cl)ccc21 ZINC000083661217 188356310 /nfs/dbraw/zinc/35/63/10/188356310.db2.gz BQXBMVRPOUAPKI-NSHDSACASA-N 0 2 206.676 2.440 10 30 BEEELN N#Cc1cc(Cl)c(Cl)c(O)c1O ZINC000039096410 181085602 /nfs/dbraw/zinc/08/56/02/181085602.db2.gz PVSPFEYNKCJBJN-UHFFFAOYSA-N 0 2 204.012 2.276 10 30 BEEELN C=CC[C@H](C)NC(=O)c1c(O)cc(F)cc1F ZINC000116987674 370860387 /nfs/dbraw/zinc/86/03/87/370860387.db2.gz MWPSZQUUCZKXCX-ZETCQYMHSA-N 0 2 241.237 2.365 10 30 BEEELN O=C(C=CO)c1ccc(Br)o1 ZINC000131800316 371680204 /nfs/dbraw/zinc/68/02/04/371680204.db2.gz KKULKECTCGPIFQ-ONEGZZNKSA-N 0 2 217.018 2.297 10 30 BEEELN COC(=O)c1cc(C#N)c(O)c(C(F)(F)F)c1 ZINC000575392234 386963980 /nfs/dbraw/zinc/96/39/80/386963980.db2.gz OUPLUOZWHJLRTM-UHFFFAOYSA-N 0 2 245.156 2.069 10 30 BEEELN C=C[C@H](C(=O)[O-])[N@H+](C)Cc1ccc(Cl)s1 ZINC000301047614 487572084 /nfs/dbraw/zinc/57/20/84/487572084.db2.gz PQLHOKDPAFUDBE-MRVPVSSYSA-N 0 2 245.731 2.473 10 30 BEEELN C=C[C@H](C(=O)[O-])[N@@H+](C)Cc1ccc(Cl)s1 ZINC000301047614 487572089 /nfs/dbraw/zinc/57/20/89/487572089.db2.gz PQLHOKDPAFUDBE-MRVPVSSYSA-N 0 2 245.731 2.473 10 30 BEEELN COc1ccc(Cl)c2[nH]cc(C#N)c(=O)c12 ZINC000043318061 175119609 /nfs/dbraw/zinc/11/96/09/175119609.db2.gz WKKFBHMDIHCPHR-UHFFFAOYSA-N 0 2 234.642 2.474 10 30 BEEELN C[C@@H](CC#N)[N@H+](C)Cc1csc(C(=O)[O-])c1 ZINC000689077822 976205467 /nfs/dbraw/zinc/20/54/67/976205467.db2.gz MRKXFHSKKZRKMZ-QMMMGPOBSA-N 0 2 238.312 2.180 10 30 BEEELN C[C@@H](CC#N)[N@@H+](C)Cc1csc(C(=O)[O-])c1 ZINC000689077822 976205476 /nfs/dbraw/zinc/20/54/76/976205476.db2.gz MRKXFHSKKZRKMZ-QMMMGPOBSA-N 0 2 238.312 2.180 10 30 BEEELN N#C[C@H]1C(=O)CC(=O)C[C@H]1c1ccccc1 ZINC000100905354 181067707 /nfs/dbraw/zinc/06/77/07/181067707.db2.gz LFXTTZMNZZKSPO-NWDGAFQWSA-N 0 2 213.236 2.325 10 30 BEEELN N#Cc1c(O)c(Br)ccc1F ZINC000075926737 181074678 /nfs/dbraw/zinc/07/46/78/181074678.db2.gz UVCQJQUVLRTRTE-UHFFFAOYSA-N 0 2 216.009 2.165 10 30 BEEELN COC([O-])=C([N+]#N)C(O)=CCc1ccccc1 ZINC000584606745 358266491 /nfs/dbraw/zinc/26/64/91/358266491.db2.gz PSXYYNZCSODDQS-UHFFFAOYSA-O 0 2 233.247 2.415 10 30 BEEELN N#Cc1cc(O)c(F)c(Br)c1 ZINC000260019740 385648624 /nfs/dbraw/zinc/64/86/24/385648624.db2.gz JAQLGDYDIPNWFT-UHFFFAOYSA-N 0 2 216.009 2.165 10 30 BEEELN CNN=Cc1cc(Cl)cc(Cl)c1O ZINC000254385228 522170185 /nfs/dbraw/zinc/17/01/85/522170185.db2.gz IDFVXBKPCLYQIK-UHFFFAOYSA-N 0 2 219.071 2.252 10 30 BEEELN C=C(C)C[S@](=O)C=C(O)c1ccccc1 ZINC000526883997 343260593 /nfs/dbraw/zinc/26/05/93/343260593.db2.gz GGRGWUCEJNJQOE-HNNXBMFYSA-N 0 2 222.309 2.194 10 30 BEEELN COc1ccc(C(O)=C2C(=O)CCCC2=O)cc1 ZINC000147720958 346029597 /nfs/dbraw/zinc/02/95/97/346029597.db2.gz CKIOLBMAOHESSS-UHFFFAOYSA-N 0 2 246.262 2.443 10 30 BEEELN CC1=CC(=O)C(=C(O)c2ccccc2)C1=O ZINC000100487048 358420891 /nfs/dbraw/zinc/42/08/91/358420891.db2.gz WJVJLHODFNMPPO-QBFSEMIESA-N 0 2 214.220 2.054 10 30 BEEELN N#Cc1cc(F)c(O)cc1Br ZINC000306211180 359305334 /nfs/dbraw/zinc/30/53/34/359305334.db2.gz QPCPQGREYUHVNH-UHFFFAOYSA-N 0 2 216.009 2.165 10 30 BEEELN N#Cc1c(F)cc(O)cc1Br ZINC000306620564 361204542 /nfs/dbraw/zinc/20/45/42/361204542.db2.gz XJAVJCYSDRIVDE-UHFFFAOYSA-N 0 2 216.009 2.165 10 30 BEEELN CCOC(=O)c1cc(C(F)F)c(O)cc1C#N ZINC000575387459 386949033 /nfs/dbraw/zinc/94/90/33/386949033.db2.gz HBDNEGSVCAGVKB-UHFFFAOYSA-N 0 2 241.193 2.378 10 30 BEEELN N#Cc1c(O)cc([N+](=O)[O-])cc1C(F)F ZINC000575668777 387327874 /nfs/dbraw/zinc/32/78/74/387327874.db2.gz NWGFVMAELRWZEI-UHFFFAOYSA-N 0 2 214.127 2.110 10 30 BEEELN N#CCC(=O)c1occc1Br ZINC000575509251 387392285 /nfs/dbraw/zinc/39/22/85/387392285.db2.gz VYPBSUMSDTUYPP-UHFFFAOYSA-N 0 2 214.018 2.138 10 30 BEEELN C[C@@H](C#N)C(=O)c1occc1Br ZINC000575506375 388991950 /nfs/dbraw/zinc/99/19/50/388991950.db2.gz GMGXTABWMFSPLJ-YFKPBYRVSA-N 0 2 228.045 2.384 10 30 BEEELN CCCc1c(O)c2cc(C#N)ccc2[nH]c1=O ZINC000137084896 345832017 /nfs/dbraw/zinc/83/20/17/345832017.db2.gz WUAXBURNHDJYGJ-UHFFFAOYSA-N 0 2 228.251 2.058 10 30 BEEELN N#CCC(=O)c1nc2ccccc2s1 ZINC000036404907 181034758 /nfs/dbraw/zinc/03/47/58/181034758.db2.gz 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