smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O ZINC000033673407 520188441 /nfs/dbraw/zinc/18/84/41/520188441.db2.gz UTBPSPAIKHECJY-XDHOZWIPSA-N 0 0 480.615 4.235 10 10 JICERN CCOc1ccc(CC2=NN3C(=NC(=O)/C(=C\c4ccc5c(c4)OCO5)C3=N)S2)cc1OCC ZINC000033559767 520940680 /nfs/dbraw/zinc/94/06/80/520940680.db2.gz WZPYANCXCXHECH-PDBBVDDMSA-N 0 0 478.530 4.075 10 10 JICERN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O ZINC000033351572 519749792 /nfs/dbraw/zinc/74/97/92/519749792.db2.gz DAHMFJDCPUTZAC-WOJGMQOQSA-N 0 0 468.579 4.303 10 10 JICERN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000033459455 523946456 /nfs/dbraw/zinc/94/64/56/523946456.db2.gz SXJKDJHGTMPPLN-IQFISFIMSA-N 0 0 456.637 4.239 10 10 JICERN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(N3CCCC3)nc12 ZINC000033473034 525455773 /nfs/dbraw/zinc/45/57/73/525455773.db2.gz JOPPCPZVSPMJAT-CPNJWEJPSA-N 0 0 480.590 4.144 10 10 JICERN CN(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000002368408 554168725 /nfs/dbraw/zinc/16/87/25/554168725.db2.gz RDJDDJZFAHQVDO-OWXSRONMSA-N 0 0 469.635 4.446 10 10 JICERN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c(NCC(C)C)nc12 ZINC000033351699 525456029 /nfs/dbraw/zinc/45/60/29/525456029.db2.gz BWKNBKGAOQJNAV-XDHOZWIPSA-N 0 0 464.616 4.472 10 10 JICERN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1F)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000004201025 194384525 /nfs/dbraw/zinc/38/45/25/194384525.db2.gz OQEPCWVNTPCEDO-NJYVYQBISA-N 0 0 493.849 4.313 10 10 JICERN Cc1cc(O)ccc1NC(=O)CN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S ZINC000016922611 556180690 /nfs/dbraw/zinc/18/06/90/556180690.db2.gz VOPKNPVTMKQKIV-SXGWCWSVSA-N 0 0 450.488 4.142 10 10 JICERN Cc1ccccc1-n1c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)n2c2ccccc2c1=O ZINC000003366757 194303772 /nfs/dbraw/zinc/30/37/72/194303772.db2.gz HHMHNHBNZOEKQB-UHFFFAOYSA-N 0 0 498.520 4.152 10 10 JICERN CCOc1ccc(CC2=NN3C(=NC(=O)/C(=C\c4ccc(F)cc4)C3=N)S2)cc1OCC ZINC000033559765 520940290 /nfs/dbraw/zinc/94/02/90/520940290.db2.gz TZFRBFHVPPKWQF-KUYAPCGNSA-N 0 0 452.511 4.485 10 10 JICERN COc1ccc(-c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020247728 555742429 /nfs/dbraw/zinc/74/24/29/555742429.db2.gz SKWRBUNQPFHEDU-UNOMPAQXSA-N 0 0 481.511 4.410 10 10 JICERN Cc1ccc(O)c(NC(=O)CN2C(=O)/C(=C/c3ccccc3OC(F)F)SC2=S)c1 ZINC000016922614 556180663 /nfs/dbraw/zinc/18/06/63/556180663.db2.gz QOYLIDYUCABPOZ-SXGWCWSVSA-N 0 0 450.488 4.142 10 10 JICERN CCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)cc1 ZINC000013914988 521488773 /nfs/dbraw/zinc/48/87/73/521488773.db2.gz VBBCQZAJKGABEJ-SXGWCWSVSA-N 0 0 459.296 4.146 10 10 JICERN COc1ccc(CCN2C(=O)/C(=C\c3c(NCC(C)C)nc4ccccn4c3=O)SC2=S)cc1 ZINC000033910766 523943115 /nfs/dbraw/zinc/94/31/15/523943115.db2.gz FLANDCBUIPVYIQ-XSFVSMFZSA-N 0 0 494.642 4.215 10 10 JICERN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(NCC(C)C)nc12 ZINC000033925949 525455512 /nfs/dbraw/zinc/45/55/12/525455512.db2.gz ULIQBGZLKPDAPM-LICLKQGHSA-N 0 0 454.577 4.065 10 10 JICERN CCOc1cccc(CN2C[C@H](NC(=O)c3cccc(-c4ccc(F)cc4)c3)C[C@H]2C(=O)OC)c1O ZINC000014885657 521346163 /nfs/dbraw/zinc/34/61/63/521346163.db2.gz NVBKCXFCUOJRTN-RPWUZVMVSA-N 0 0 492.547 4.143 10 10 JICERN Nc1cc(Nc2cc(N)c3c(c2)C(=O)c2ccccc2C3=O)cc2c1C(=O)c1ccccc1C2=O ZINC000003848528 194364301 /nfs/dbraw/zinc/36/43/01/194364301.db2.gz KZHMXPBPSYVENM-UHFFFAOYSA-N 0 0 459.461 4.145 10 10 JICERN COc1ccc(N2CCN(C(=O)c3ccc(N4CCSc5ncccc54)s3)CC2)cc1 ZINC000015769835 555988384 /nfs/dbraw/zinc/98/83/84/555988384.db2.gz OIHQYZWALDKFMU-UHFFFAOYSA-N 0 0 452.605 4.358 10 10 JICERN CN(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000002368405 554168762 /nfs/dbraw/zinc/16/87/62/554168762.db2.gz RDJDDJZFAHQVDO-ZMIGGIFCSA-N 0 0 469.635 4.446 10 10 JICERN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000033459454 522106704 /nfs/dbraw/zinc/10/67/04/522106704.db2.gz SXJKDJHGTMPPLN-YAJBTMAUSA-N 0 0 456.637 4.239 10 10 JICERN CC(=O)N(c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1)S(C)(=O)=O ZINC000026840988 563036819 /nfs/dbraw/zinc/03/68/19/563036819.db2.gz HXETVTOHTZTQSP-UHFFFAOYSA-N 0 0 450.476 4.352 10 10 JICERN C[C@H](c1ccccc1)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000033445640 526096274 /nfs/dbraw/zinc/09/62/74/526096274.db2.gz YWDUOKCZOTXILP-ORMOWBNMSA-N 0 0 462.600 4.257 10 10 JICERN COc1ccc(N2CCN(c3nnc(C(=O)Nc4cccc(OC)c4)c4ccccc43)CC2)cc1 ZINC000034838551 569666605 /nfs/dbraw/zinc/66/66/05/569666605.db2.gz OWURSXOYCIJQEH-UHFFFAOYSA-N 0 0 469.545 4.226 10 10 JICERN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCc2ccco2)SC(=S)N1C1CCCCC1 ZINC000033525507 526944546 /nfs/dbraw/zinc/94/45/46/526944546.db2.gz OCUYLTTZJIJELY-QGOAFFKASA-N 0 0 466.588 4.434 10 10 JICERN COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(OC)c(OC)c(OC)c1 ZINC000033338211 522871992 /nfs/dbraw/zinc/87/19/92/522871992.db2.gz NGNQOFFUNFOWPO-RQZCQDPDSA-N 0 0 488.334 4.352 10 10 JICERN Cc1ccc(CN2C(=O)/C(=C\c3c(NCC(C)C)nc4ccccn4c3=O)SC2=S)cc1 ZINC000033351588 524427300 /nfs/dbraw/zinc/42/73/00/524427300.db2.gz FPVISHYGNUOBQF-XDHOZWIPSA-N 0 0 464.616 4.472 10 10 JICERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1)C(=O)c1cccs1 ZINC000035962098 569737448 /nfs/dbraw/zinc/73/74/48/569737448.db2.gz HVCXGTRSCDIJNR-OAQYLSRUSA-N 0 0 485.009 4.207 10 10 JICERN CCc1ccc(-n2c(C)cc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)c2C)cc1 ZINC000059325971 195397626 /nfs/dbraw/zinc/39/76/26/195397626.db2.gz IEVWBDSRTHIORG-IWIPYMOSSA-N 0 0 456.546 4.496 10 10 JICERN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccccc2)C1=O ZINC000033674716 519749842 /nfs/dbraw/zinc/74/98/42/519749842.db2.gz XAZNBXLRZAMWHB-XMHGGMMESA-N 0 0 464.616 4.206 10 10 JICERN C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000033445639 526091013 /nfs/dbraw/zinc/09/10/13/526091013.db2.gz YWDUOKCZOTXILP-DAMBIUFKSA-N 0 0 462.600 4.257 10 10 JICERN Cc1ccc2nc(NCC(C)C)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000033351478 526253799 /nfs/dbraw/zinc/25/37/99/526253799.db2.gz HOZBCNJCQYQMGA-RQZCQDPDSA-N 0 0 454.577 4.065 10 10 JICERN O=C1/C(=C\c2ccc(O)cc2O)SC(=S)N1c1ccc(I)cc1 ZINC000033295031 526945898 /nfs/dbraw/zinc/94/58/98/526945898.db2.gz ZZTMAVZEHIVOIL-VGOFMYFVSA-N 0 0 455.298 4.108 10 10 JICERN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCc2ccccc2)SC(=S)N1Cc1ccco1 ZINC000001164845 194056758 /nfs/dbraw/zinc/05/67/58/194056758.db2.gz UQHDRDNIBDZZFL-HMMYKYKNSA-N 0 0 488.594 4.344 10 10 JICERN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000033351655 519749637 /nfs/dbraw/zinc/74/96/37/519749637.db2.gz PAYWCPJDVHPVJD-LDADJPATSA-N 0 0 450.589 4.164 10 10 JICERN O=C(NN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S)c1ccccc1 ZINC000003764429 194359904 /nfs/dbraw/zinc/35/99/04/194359904.db2.gz ZWBAMBNIVXERNQ-PDGQHHTCSA-N 0 0 451.485 4.401 10 10 JICERN CCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000033438281 520073811 /nfs/dbraw/zinc/07/38/11/520073811.db2.gz PAIAQMWMUDDICG-OBGWFSINSA-N 0 0 456.637 4.385 10 10 JICERN CCOc1c(Br)cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC ZINC000020175442 555681293 /nfs/dbraw/zinc/68/12/93/555681293.db2.gz BHHSUHREGHITLM-WJDWOHSUSA-N 0 0 493.404 4.403 10 10 JICERN CCCCN1c2ccccc2/C(=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)C1=O ZINC000033345834 520598390 /nfs/dbraw/zinc/59/83/90/520598390.db2.gz NRCYFYJUYFAIHO-VHEBQXMUSA-N 0 0 451.573 4.058 10 10 JICERN CNC(=O)c1cccc2c1nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000005461015 562934041 /nfs/dbraw/zinc/93/40/41/562934041.db2.gz TWHSQQYCDVSBRK-UHFFFAOYSA-N 0 0 464.547 4.180 10 10 in-man JICERN O=C(COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cc(F)ccc1F ZINC000012311529 562959488 /nfs/dbraw/zinc/95/94/88/562959488.db2.gz RRUWISUHKTYJGI-SIARZVSRSA-N 0 0 488.537 4.294 10 10 JICERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)c1cccs1 ZINC000035962097 569737438 /nfs/dbraw/zinc/73/74/38/569737438.db2.gz HVCXGTRSCDIJNR-NRFANRHFSA-N 0 0 485.009 4.207 10 10 JICERN