smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CC(=O)Nc2ccc(NC(=O)[C@@H](N)CS)cc2C(=O)c2ccccc2)cc1 ZINC000013863784 563013472 /nfs/dbraw/zinc/01/34/72/563013472.db2.gz FWCVPCBOIZCNOC-NRFANRHFSA-N 0 1 447.560 3.603 1 30 IHEFMN Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@H](O)COc1ccc(C#N)cc1 ZINC000027029466 563038958 /nfs/dbraw/zinc/03/89/58/563038958.db2.gz XYKRRSKYFPOBFH-NRFANRHFSA-N 0 1 438.959 3.945 1 30 IHEFMN COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 ZINC000028954431 563070073 /nfs/dbraw/zinc/07/00/73/563070073.db2.gz VSCASMLRSQQEQP-UHFFFAOYSA-N 0 1 430.508 3.629 1 30 in-vitro IHEFMN C#C[C@H](c1cccnc1C)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000013833163 563011670 /nfs/dbraw/zinc/01/16/70/563011670.db2.gz AFOGUCKEGAZFKY-AREMUKBSSA-N 0 1 438.575 3.588 1 30 IHEFMN COc1cccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095581301 563187586 /nfs/dbraw/zinc/18/75/86/563187586.db2.gz XDLCIHHAULONSP-OAQYLSRUSA-N 0 1 443.551 3.985 1 30 IHEFMN N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(-n2ccnc2)cc1 ZINC000095584288 563188522 /nfs/dbraw/zinc/18/85/22/563188522.db2.gz ATQAZOFRJFAFNQ-UHFFFAOYSA-N 0 1 435.440 3.871 1 30 IHEFMN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(CN(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026396103 563031734 /nfs/dbraw/zinc/03/17/34/563031734.db2.gz XJABMIVRKIDJCJ-PNHDBRANSA-N 0 1 429.649 3.702 1 30 IHEFMN COc1cc([C@@H]2Oc3cc(/C=C/C(=O)c4ccccc4O)ccc3O[C@@H]2CO)ccc1O ZINC000071316153 563161917 /nfs/dbraw/zinc/16/19/17/563161917.db2.gz DCAIWSVFJZUHIA-PLPUTBGLSA-N 0 1 434.444 3.876 1 30 IHEFMN CN1CCN(c2ccc(Nc3nc4c(OCc5ccccc5C#N)cccn4n3)cc2)CC1 ZINC000096169767 563195420 /nfs/dbraw/zinc/19/54/20/563195420.db2.gz LUURLSRRLKQXGT-UHFFFAOYSA-N 0 1 439.523 3.675 1 30 IHEFMN O=C1c2ccccc2C(=O)C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=C1Cl ZINC000001768412 562924609 /nfs/dbraw/zinc/92/46/09/562924609.db2.gz WGHYFHLNXCHPER-UHFFFAOYSA-N 0 1 445.909 3.885 1 30 IHEFMN O=C1NC(=O)[C@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)S1 ZINC000026024179 563028765 /nfs/dbraw/zinc/02/87/65/563028765.db2.gz KUSRENFTMMHVFQ-SFHVURJKSA-N 0 1 439.436 3.600 1 30 IHEFMN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(CN(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026396110 563031727 /nfs/dbraw/zinc/03/17/27/563031727.db2.gz XJABMIVRKIDJCJ-JNVZBHIQSA-N 0 1 429.649 3.702 1 30 IHEFMN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCCNCc1cncn1C2 ZINC000029486891 563081395 /nfs/dbraw/zinc/08/13/95/563081395.db2.gz AFXXVFSLJYLSOC-UHFFFAOYSA-N 0 1 437.503 3.972 1 30 IHEFMN CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 ZINC000045384177 563133694 /nfs/dbraw/zinc/13/36/94/563133694.db2.gz RYGVENVBVWLPEN-YAOQVLACSA-N 0 1 428.508 3.839 1 30 IHEFMN COc1ccc(C(=O)/C=C/N2CCC(O)(c3ccc(Br)cc3)CC2)c(O)c1 ZINC000045387259 563133916 /nfs/dbraw/zinc/13/39/16/563133916.db2.gz LPXUJNRUSIGTMX-DHZHZOJOSA-N 0 1 432.314 3.843 1 30 IHEFMN COc1ccccc1CNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000095585601 563188958 /nfs/dbraw/zinc/18/89/58/563188958.db2.gz SKCPJRRVOYESRE-LJQANCHMSA-N 0 1 429.524 3.942 1 30 IHEFMN N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1ccccc1C(=O)NCC[NH+]1CCCCC1 ZINC000013488174 562989578 /nfs/dbraw/zinc/98/95/78/562989578.db2.gz NHYXVLQPWDAPJJ-UHFFFAOYSA-N 0 1 441.535 3.791 1 30 IHEFMN CC[N-]C(=S)Oc1ccc2c(c1)cc(C(=O)NCC[NH+](C)C)c1nc3ccccc3nc21 ZINC000013586921 562995545 /nfs/dbraw/zinc/99/55/45/562995545.db2.gz JKDGYLFWYYDZGR-UHFFFAOYSA-N 0 1 447.564 3.912 1 30 IHEFMN CCCCCC#CCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000028003214 563049269 /nfs/dbraw/zinc/04/92/69/563049269.db2.gz JQQVCFPPEBPPIO-NRFANRHFSA-N 0 1 447.495 3.927 1 30 IHEFMN CCCCCCC[C@@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)NC1=O ZINC000049757312 563139259 /nfs/dbraw/zinc/13/92/59/563139259.db2.gz XKIXGWZHMAQQHW-DEOSSOPVSA-N 0 1 430.593 3.979 1 30 IHEFMN CN(C)c1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000095585486 563188941 /nfs/dbraw/zinc/18/89/41/563188941.db2.gz LIRRXKUSWBLKDY-NRFANRHFSA-N 0 1 442.567 4.000 1 30 IHEFMN Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000027029460 563038921 /nfs/dbraw/zinc/03/89/21/563038921.db2.gz XYKRRSKYFPOBFH-OAQYLSRUSA-N 0 1 438.959 3.945 1 30 IHEFMN COc1cc(C#N)ccc1OCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)[nH]c1=O ZINC000028570697 563059146 /nfs/dbraw/zinc/05/91/46/563059146.db2.gz FDGPENQQJQGRGW-UHFFFAOYSA-N 0 1 432.480 3.600 1 30 IHEFMN CC1(C)C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 ZINC000045384170 563133725 /nfs/dbraw/zinc/13/37/25/563133725.db2.gz RYGVENVBVWLPEN-NIUGFEKISA-N 0 1 428.508 3.839 1 30 IHEFMN COc1cc([C@@H]2Oc3cc(/C=C/C(=O)c4ccccc4O)ccc3O[C@H]2CO)ccc1O ZINC000071316151 563161912 /nfs/dbraw/zinc/16/19/12/563161912.db2.gz DCAIWSVFJZUHIA-QCRXNWCPSA-N 0 1 434.444 3.876 1 30 IHEFMN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NCCc3cncn3C2)C1=O ZINC000003870367 562939138 /nfs/dbraw/zinc/93/91/38/562939138.db2.gz OBXLXUGOZZWQOW-XMMPIXPASA-N 0 1 449.514 4.000 1 30 IHEFMN N[C@@H](CS)C(=O)Nc1ccc(NC(=O)CCc2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863777 563013394 /nfs/dbraw/zinc/01/33/94/563013394.db2.gz QIIUXKHLZDXNTQ-NRFANRHFSA-N 0 1 447.560 3.685 1 30 IHEFMN CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc1ccc(CN=Nc3ccccn3)cc1c2=O ZINC000040393504 563100180 /nfs/dbraw/zinc/10/01/80/563100180.db2.gz ISEYQJFJBOLYOR-BRJLIKDPSA-N 0 1 431.404 3.638 1 30 IHEFMN CCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043920134 563121432 /nfs/dbraw/zinc/12/14/32/563121432.db2.gz IAKLXPLKBYMOFA-FQEVSTJZSA-O 0 1 440.538 3.915 1 30 IHEFMN CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(F)cc2)N[C@H]1c1ccc(F)cc1 ZINC000045384174 563133707 /nfs/dbraw/zinc/13/37/07/563133707.db2.gz RYGVENVBVWLPEN-GLUZGEKLSA-N 0 1 428.508 3.839 1 30 IHEFMN O=[N+]([O-])c1cccc(C=Nn2c(CCNc3nc4ccccc4s3)n[nH]c2=S)c1 ZINC000053276434 563141596 /nfs/dbraw/zinc/14/15/96/563141596.db2.gz IYZFRTLPWGJQTH-RGVLZGJSSA-N 0 1 425.499 3.995 1 30 IHEFMN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@@H]3O5 ZINC000058502292 563143686 /nfs/dbraw/zinc/14/36/86/563143686.db2.gz YCVWSXMAEATMKR-HBMTYJCASA-N 0 1 445.559 3.959 1 30 IHEFMN OC(c1cnc(N2CCN(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F ZINC000064527971 563154659 /nfs/dbraw/zinc/15/46/59/563154659.db2.gz OZZNNMJOLOZBCJ-UHFFFAOYSA-N 0 1 429.361 3.921 1 30 IHEFMN COc1cc(OC)c(CN=Nc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1 ZINC000005955375 562945519 /nfs/dbraw/zinc/94/55/19/562945519.db2.gz RFILMEWFEGRKGZ-MYYYXRDXSA-N 0 1 430.464 3.858 1 30 IHEFMN COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1C[N@H+](C)CCOC(C)=O ZINC000028896985 563068847 /nfs/dbraw/zinc/06/88/47/563068847.db2.gz XIXUOQCMABNEKJ-MDZDMXLPSA-N 0 1 447.915 3.954 1 30 IHEFMN COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1C[N@@H+](C)CCOC(C)=O ZINC000028896985 563068848 /nfs/dbraw/zinc/06/88/48/563068848.db2.gz XIXUOQCMABNEKJ-MDZDMXLPSA-N 0 1 447.915 3.954 1 30 IHEFMN CCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043920136 563121463 /nfs/dbraw/zinc/12/14/63/563121463.db2.gz IAKLXPLKBYMOFA-HXUWFJFHSA-O 0 1 440.538 3.915 1 30 in-vitro IHEFMN C[C@@H](C(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000013863799 563013469 /nfs/dbraw/zinc/01/34/69/563013469.db2.gz IVAVBLJZUKLUKH-IERDGZPVSA-N 0 1 447.560 3.855 1 30 IHEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)S1 ZINC000026024185 563028785 /nfs/dbraw/zinc/02/87/85/563028785.db2.gz KUSRENFTMMHVFQ-GOSISDBHSA-N 0 1 439.436 3.600 1 30 IHEFMN CCCCCC#CCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1 ZINC000028003219 563049280 /nfs/dbraw/zinc/04/92/80/563049280.db2.gz JQQVCFPPEBPPIO-OAQYLSRUSA-N 0 1 447.495 3.927 1 30 IHEFMN CN(C)c1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000095585487 563188944 /nfs/dbraw/zinc/18/89/44/563188944.db2.gz LIRRXKUSWBLKDY-OAQYLSRUSA-N 0 1 442.567 4.000 1 30 IHEFMN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccc(C#N)cc4)n[nH]c2-3)C(=O)O1 ZINC000028949208 563069385 /nfs/dbraw/zinc/06/93/85/563069385.db2.gz LPAHYCPNNWRHAL-FQEVSTJZSA-N 0 1 441.491 3.565 1 30 IHEFMN C=C[C@@H]1C[C@]23C[C@H]([C@H](OC(=O)CCC(=O)[O-])c4ccnc5ccc(OC)cc54)[N@@H+]2CC[C@H]13 ZINC000039939790 563099321 /nfs/dbraw/zinc/09/93/21/563099321.db2.gz BTRXFGSLKKTPJW-QJDGYERSSA-N 0 1 436.508 3.731 1 30 IHEFMN N#CC(C(=O)NCCc1ccc(N)cc1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000095581080 563187462 /nfs/dbraw/zinc/18/74/62/563187462.db2.gz WLJRBNWWVYBKJF-FQEVSTJZSA-N 0 1 428.540 3.558 1 30 IHEFMN C=CCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000033822399 717122110 /nfs/dbraw/zinc/12/21/10/717122110.db2.gz BPFZLUFVUFISLU-HXUWFJFHSA-O 0 1 438.522 3.691 1 30 IHEFMN NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(Br)c1O ZINC000064512551 563154060 /nfs/dbraw/zinc/15/40/60/563154060.db2.gz LLROGRLFDHYAOS-PDGQHHTCSA-N 0 1 429.137 3.503 1 30 IHEFMN N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1-c1nnco1 ZINC000095582314 563187868 /nfs/dbraw/zinc/18/78/68/563187868.db2.gz HAEBVZWIEOGGNN-UHFFFAOYSA-N 0 1 437.412 3.735 1 30 IHEFMN Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCCN1CCN(Cc2ccccc2)CC1 ZINC000028470130 563055443 /nfs/dbraw/zinc/05/54/43/563055443.db2.gz OVJTUDOINURSEO-LGUFXXKBSA-N 0 1 433.556 3.689 1 30 IHEFMN COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4ccccc4O)ccc3O[C@@H]2CO)ccc1O ZINC000071316152 563161852 /nfs/dbraw/zinc/16/18/52/563161852.db2.gz DCAIWSVFJZUHIA-ILQVVISJSA-N 0 1 434.444 3.876 1 30 IHEFMN N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1cccc(C(=O)NCC[NH+]2CCCCC2)c1 ZINC000013488175 562989550 /nfs/dbraw/zinc/98/95/50/562989550.db2.gz IIUWLYVYJPBLIA-UHFFFAOYSA-N 0 1 441.535 3.791 1 30 IHEFMN O=C([N-]S(=O)(=O)c1ccc(OCCCC[NH+]2CCCCC2)cc1)NC1CCCCC1 ZINC000084632244 563174708 /nfs/dbraw/zinc/17/47/08/563174708.db2.gz QDUFFSBPMHTIPH-UHFFFAOYSA-N 0 1 437.606 3.857 1 30 IHEFMN COc1ccccc1CNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000095585600 563188966 /nfs/dbraw/zinc/18/89/66/563188966.db2.gz SKCPJRRVOYESRE-IBGZPJMESA-N 0 1 429.524 3.942 1 30 IHEFMN N#Cc1c(N)nc(-c2ccccc2[O-])cc1-c1ccc(C(=O)NCC[NH+]2CCCCC2)cc1 ZINC000013488176 562989563 /nfs/dbraw/zinc/98/95/63/562989563.db2.gz FNXUOQKPEUVICP-UHFFFAOYSA-N 0 1 441.535 3.791 1 30 IHEFMN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(CN(C)C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000036188759 563091935 /nfs/dbraw/zinc/09/19/35/563091935.db2.gz XJABMIVRKIDJCJ-LRXXXSDPSA-N 0 1 429.649 3.702 1 30 IHEFMN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O ZINC000003870366 562939090 /nfs/dbraw/zinc/93/90/90/562939090.db2.gz OBXLXUGOZZWQOW-DEOSSOPVSA-N 0 1 449.514 4.000 1 30 IHEFMN N#CC(C(=O)NCCc1ccc(N)cc1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000095581079 563187460 /nfs/dbraw/zinc/18/74/60/563187460.db2.gz WLJRBNWWVYBKJF-HXUWFJFHSA-N 0 1 428.540 3.558 1 30 IHEFMN CCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1 ZINC000096924041 563198007 /nfs/dbraw/zinc/19/80/07/563198007.db2.gz WXZJAJSMGOFBPA-JLPGSUDCSA-N 0 1 428.514 3.961 1 30 IHEFMN CCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000014880039 717111449 /nfs/dbraw/zinc/11/14/49/717111449.db2.gz BWKILASWCLJPBO-IBGZPJMESA-O 0 1 440.538 3.651 1 30 in-vivo IHEFMN CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)COCc1ccco1)C2 ZINC000007998405 562948773 /nfs/dbraw/zinc/94/87/73/562948773.db2.gz JADOJWDKKABJCN-AFDYPQSWSA-N 0 1 429.561 3.518 1 30 IHEFMN N#Cc1ccc2c(c1)c(C1=CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013452436 562987460 /nfs/dbraw/zinc/98/74/60/562987460.db2.gz XIIDUDUKMUCPBP-UHFFFAOYSA-N 0 1 429.499 3.756 1 30 IHEFMN C#C[C@@H](c1cccnc1C)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000013833164 563011663 /nfs/dbraw/zinc/01/16/63/563011663.db2.gz AFOGUCKEGAZFKY-SANMLTNESA-N 0 1 438.575 3.588 1 30 IHEFMN COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4ccccc4O)ccc3O[C@H]2CO)ccc1O ZINC000071316150 563161847 /nfs/dbraw/zinc/16/18/47/563161847.db2.gz DCAIWSVFJZUHIA-STADGMBFSA-N 0 1 434.444 3.876 1 30 IHEFMN COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095581873 563187693 /nfs/dbraw/zinc/18/76/93/563187693.db2.gz ZEYDULYHSJJDGS-FQEVSTJZSA-N 0 1 429.524 3.942 1 30 IHEFMN CN1CCN(c2cccc(Nc3nc4c(OCc5ccccc5C#N)cccn4n3)c2)CC1 ZINC000096169768 563195446 /nfs/dbraw/zinc/19/54/46/563195446.db2.gz OICCSJIWOFIPMZ-UHFFFAOYSA-N 0 1 439.523 3.675 1 30 IHEFMN C=C[C@@H]1C[C@]23C[C@H]([C@@H](OC(=O)CCC(=O)[O-])c4ccnc5ccc(OC)cc54)[N@@H+]2CC[C@H]13 ZINC000039939789 563099278 /nfs/dbraw/zinc/09/92/78/563099278.db2.gz BTRXFGSLKKTPJW-XJPQCVPYSA-N 0 1 436.508 3.731 1 30 IHEFMN CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4C#N)CC3)ccc2[nH]1 ZINC000045254331 563127051 /nfs/dbraw/zinc/12/70/51/563127051.db2.gz AYFLQCZJLGCXLR-UHFFFAOYSA-N 0 1 432.524 3.807 1 30 in-vitro IHEFMN OC(c1cnc(N2CCN(c3ccc(F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F ZINC000064744430 563156809 /nfs/dbraw/zinc/15/68/09/563156809.db2.gz ZCYSGYHHWCCVMB-UHFFFAOYSA-N 0 1 429.361 3.921 1 30 IHEFMN COc1cccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095581300 563187607 /nfs/dbraw/zinc/18/76/07/563187607.db2.gz XDLCIHHAULONSP-NRFANRHFSA-N 0 1 443.551 3.985 1 30 IHEFMN CC1S/C(=N\N=C2/C(=O)Nc3ccc(Br)cc32)N(C2CCCCC2)C1=O 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SWFRZLIMYGHZNC-RGVLZGJSSA-N 0 1 425.499 3.995 1 30 IHEFMN CC1(C)CC=C(c2cc(C3CC(=O)NC(=O)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 ZINC000053313625 563142055 /nfs/dbraw/zinc/14/20/55/563142055.db2.gz GEVLRJXWJLBPCZ-UHFFFAOYSA-N 0 1 431.496 3.647 1 30 IHEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 ZINC000003822878 562938915 /nfs/dbraw/zinc/93/89/15/562938915.db2.gz JFAFTOPGNJYGRP-GOSISDBHSA-N 0 1 440.329 3.888 1 30 IHEFMN C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCc3nc(CC)c(CC)cc3C2)[C@H](CO)O1 ZINC000007998404 562948778 /nfs/dbraw/zinc/94/87/78/562948778.db2.gz QQAZBJYJGWZXIR-BBKAIUBHSA-N 0 1 427.589 3.608 1 30 IHEFMN N#CC1(Nc2cccnc2)CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000013729335 563001614 /nfs/dbraw/zinc/00/16/14/563001614.db2.gz PVQYUXJUBSYORS-UHFFFAOYSA-N 0 1 425.536 3.757 1 30 IHEFMN CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1 ZINC000029042583 563072244 /nfs/dbraw/zinc/07/22/44/563072244.db2.gz ZRGXLBUGKXOXHB-UHFFFAOYSA-N 0 1 440.551 3.592 1 30 IHEFMN 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563155595 /nfs/dbraw/zinc/15/55/95/563155595.db2.gz SDVJBJBRBIOCJZ-UHFFFAOYSA-N 0 1 436.381 3.654 1 30 IHEFMN C[C@H](C(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000013863800 563013438 /nfs/dbraw/zinc/01/34/38/563013438.db2.gz IVAVBLJZUKLUKH-KKSFZXQISA-N 0 1 447.560 3.855 1 30 IHEFMN CO/N=C(/c1ccc(Cl)cc1)[C@@H](COC(C)C)CN1CCN(c2ccccn2)CC1 ZINC000036475972 563095438 /nfs/dbraw/zinc/09/54/38/563095438.db2.gz QJKTWDWXLNNHMK-HZYJKNPPSA-N 0 1 430.980 3.949 1 30 IHEFMN Cc1cccc(CC(=O)Nc2ccc(NC(=O)[C@@H](N)CS)cc2C(=O)c2ccccc2)c1 ZINC000013863783 563013442 /nfs/dbraw/zinc/01/34/42/563013442.db2.gz VOGFUJITTYTSEN-NRFANRHFSA-N 0 1 447.560 3.603 1 30 IHEFMN O=C1c2ccccc2C(=O)C1=C1N[C@H](c2ccccn2)c2c(O)n(-c3ccccc3)c(O)c21 ZINC000018102152 563022303 /nfs/dbraw/zinc/02/23/03/563022303.db2.gz HWRDKBQDANQECX-QKNQBKEWSA-N 0 1 435.439 3.549 1 30 IHEFMN COc1ccc(C#CC[NH+](C)C)cc1-c1n[n-]c2nc(Nc3ccc(F)cc3F)ncc21 ZINC000028566340 563058306 /nfs/dbraw/zinc/05/83/06/563058306.db2.gz PKVMYXJWXRFRCY-UHFFFAOYSA-N 0 1 434.450 3.963 1 30 IHEFMN COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095581874 563187798 /nfs/dbraw/zinc/18/77/98/563187798.db2.gz ZEYDULYHSJJDGS-HXUWFJFHSA-N 0 1 429.524 3.942 1 30 IHEFMN COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccncc2)[C@H](CO)N3)cc1 ZINC000095667539 563194332 /nfs/dbraw/zinc/19/43/32/563194332.db2.gz MAGCYJKIMYSXIS-DURWQBQJSA-N 0 1 425.532 3.840 1 30 IHEFMN O=C(N=S(=O)([O-])c1ccccc1)NC1CC[NH+](Cc2ccc3cc(F)ccc3c2)CC1 ZINC000043120257 563118852 /nfs/dbraw/zinc/11/88/52/563118852.db2.gz SFPGIRFFPMPQLC-UHFFFAOYSA-N 0 1 441.528 3.836 1 30 IHEFMN CCCCCCC[C@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)NC1=O ZINC000049757313 563139224 /nfs/dbraw/zinc/13/92/24/563139224.db2.gz XKIXGWZHMAQQHW-XMMPIXPASA-N 0 1 430.593 3.979 1 30 IHEFMN CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O ZINC000053230638 563141348 /nfs/dbraw/zinc/14/13/48/563141348.db2.gz MHYHMWPNTWEFCB-UHFFFAOYSA-N 0 1 432.528 3.962 1 30 IHEFMN O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 ZINC000001484957 562922168 /nfs/dbraw/zinc/92/21/68/562922168.db2.gz JFAFTOPGNJYGRP-SFHVURJKSA-N 0 1 440.329 3.888 1 30 IHEFMN COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3o2)CC1 ZINC000040753728 563106267 /nfs/dbraw/zinc/10/62/67/563106267.db2.gz ZPMKYPOYZYLBSN-UHFFFAOYSA-N 0 1 432.524 3.645 1 30 IHEFMN CCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840577 571745482 /nfs/dbraw/zinc/74/54/82/571745482.db2.gz DDUZNLUWXLYPCP-GOSISDBHSA-N 0 1 425.503 3.684 1 30 endogenous,in-man IHEFMN