smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)=NC(=O)N[C@@H]1c1ccccc1 ZINC000016044112 520519890 /nfs/dbraw/zinc/51/98/90/520519890.db2.gz MYNAZRYTGNONFS-GOSISDBHSA-N 0 1 457.443 1.823 50 5 JDBAMN O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009540353 555332888 /nfs/dbraw/zinc/33/28/88/555332888.db2.gz UZNARUGDFKHUKS-UHFFFAOYSA-N 0 1 475.479 1.883 50 5 JDBAMN CCOC(=O)C1CCN(C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000010021917 555597666 /nfs/dbraw/zinc/59/76/66/555597666.db2.gz CQVOEWUOQJOJJR-QGZVFWFLSA-N 0 1 485.559 1.394 50 5 JDBAMN CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nn2)CC1 ZINC000015391635 555903209 /nfs/dbraw/zinc/90/32/09/555903209.db2.gz ROBFXLPMPMUTGC-UHFFFAOYSA-N 0 1 461.548 1.038 50 5 JDBAMN CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1 ZINC000015391633 555903372 /nfs/dbraw/zinc/90/33/72/555903372.db2.gz ZBKRGMJZSBGCMW-UHFFFAOYSA-N 0 1 461.548 1.038 50 5 JDBAMN COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000017211628 556241770 /nfs/dbraw/zinc/24/17/70/556241770.db2.gz DLTZSFGVXZRAMZ-CQSZACIVSA-N 0 1 455.339 1.616 50 5 JDBAMN COC(=O)[C@@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000017211628 556241771 /nfs/dbraw/zinc/24/17/71/556241771.db2.gz DLTZSFGVXZRAMZ-CQSZACIVSA-N 0 1 455.339 1.616 50 5 JDBAMN Nc1cc(N)nc(SCC(=O)Nc2nc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cs2)n1 ZINC000035269478 569679170 /nfs/dbraw/zinc/67/91/70/569679170.db2.gz VADYKZCGWRNGJF-UHFFFAOYSA-N 0 1 467.514 1.569 50 5 JDBAMN COc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2)c1 ZINC000009715255 194912896 /nfs/dbraw/zinc/91/28/96/194912896.db2.gz MHDVOQHNVZZRGL-UHFFFAOYSA-N 0 1 488.478 1.747 50 5 JDBAMN CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)cc1 ZINC000009130557 554930338 /nfs/dbraw/zinc/93/03/38/554930338.db2.gz NPHMBLQOWYMFTC-UHFFFAOYSA-N 0 1 475.571 1.964 50 5 JDBAMN CCOC(=O)C1CCN(C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000010021916 555597652 /nfs/dbraw/zinc/59/76/52/555597652.db2.gz CQVOEWUOQJOJJR-KRWDZBQOSA-N 0 1 485.559 1.394 50 5 JDBAMN O=C1NC(=O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000020117136 555654611 /nfs/dbraw/zinc/65/46/11/555654611.db2.gz BEWXYLVEEPXAMR-ZIAGYGMSSA-N 0 1 470.423 1.956 50 5 JDBAMN O=C1NC(=O)C2(C(=O)N1)[C@H](c1ccccc1[N+](=O)[O-])NC(=O)N[C@H]2c1ccccc1[N+](=O)[O-] ZINC000020133086 555657394 /nfs/dbraw/zinc/65/73/94/555657394.db2.gz RQLSVUYJQWZAJQ-KBPBESRZSA-N 0 1 454.355 1.791 50 5 JDBAMN CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)CC1 ZINC000015391638 555903284 /nfs/dbraw/zinc/90/32/84/555903284.db2.gz AKLJDLPJLRMOMW-UHFFFAOYSA-N 0 1 475.575 1.346 50 5 JDBAMN COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3ccsc3)N(C)C)CC2)cc1[N+](=O)[O-] ZINC000032803438 556497754 /nfs/dbraw/zinc/49/77/54/556497754.db2.gz OUNALVNHWBPWPK-GOSISDBHSA-N 0 1 497.599 1.984 50 5 JDBAMN COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-] ZINC000104089718 569840685 /nfs/dbraw/zinc/84/06/85/569840685.db2.gz MBEVKLJAOHQIFH-VYBLRCALSA-N 0 1 493.476 1.102 50 5 JDBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@H]43)C2=O)cc1 ZINC000230037917 570043980 /nfs/dbraw/zinc/04/39/80/570043980.db2.gz POOGYTSAJYJEBF-CVDCTZTESA-N 0 1 465.466 1.549 50 5 JDBAMN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000628981 553716446 /nfs/dbraw/zinc/71/64/46/553716446.db2.gz ISDGPWYUTXLTEH-OAQYLSRUSA-N 0 1 458.515 1.793 50 5 JDBAMN COc1ccccc1N1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000009119823 554911568 /nfs/dbraw/zinc/91/15/68/554911568.db2.gz BZIUGDSUQUQTHY-UHFFFAOYSA-N 0 1 463.560 1.770 50 5 JDBAMN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O ZINC000019931811 555549382 /nfs/dbraw/zinc/54/93/82/555549382.db2.gz YPKAFVXLYXTZST-HXUWFJFHSA-N 0 1 463.494 1.879 50 5 JDBAMN O=C1NC(=O)C2(C(=O)N1)[C@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000020117140 555654546 /nfs/dbraw/zinc/65/45/46/555654546.db2.gz BEWXYLVEEPXAMR-KBPBESRZSA-N 0 1 470.423 1.956 50 5 JDBAMN O=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1[N+](=O)[O-])NC(=O)N[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000020133083 555657382 /nfs/dbraw/zinc/65/73/82/555657382.db2.gz RQLSVUYJQWZAJQ-ZIAGYGMSSA-N 0 1 454.355 1.791 50 5 JDBAMN Cn1c2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(N3CCCCC3)cc2n(C)c(=O)c1=O ZINC000015936576 556074560 /nfs/dbraw/zinc/07/45/60/556074560.db2.gz CISDKNQJTTXPOI-UHFFFAOYSA-N 0 1 473.511 1.937 50 5 JDBAMN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3ccccc3NC2=O)cc1[N+](=O)[O-] ZINC000016013234 556112366 /nfs/dbraw/zinc/11/23/66/556112366.db2.gz RSLWBISIEDBBKM-HZNUMKHLSA-N 0 1 463.450 1.094 50 5 JDBAMN COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3ccccc3NC2=O)c(C)cc1[N+](=O)[O-] ZINC000016033847 556118071 /nfs/dbraw/zinc/11/80/71/556118071.db2.gz MBEVKLJAOHQIFH-OJHRKZRYSA-N 0 1 493.476 1.102 50 5 JDBAMN CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1 ZINC000055496540 569591997 /nfs/dbraw/zinc/59/19/97/569591997.db2.gz IEGDJADVHQMQBB-UHFFFAOYSA-N 0 1 459.572 1.999 50 5 JDBAMN Cc1c2c(ccc1Cl)[C@]1(N[C@H](CCC(N)=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000253487868 570099979 /nfs/dbraw/zinc/09/99/79/570099979.db2.gz SDBUTYOFVWEMJA-LCRZVWJLSA-N 0 1 497.895 1.747 50 5 JDBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@@H]43)C2=O)cc1 ZINC000009123255 524394405 /nfs/dbraw/zinc/39/44/05/524394405.db2.gz LHWAVSIROMZLBD-XMSQKQJNSA-N 0 1 452.423 1.634 50 5 JDBAMN Cc1ccc(CN(CCN(C)C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])o1 ZINC000048312425 524405095 /nfs/dbraw/zinc/40/50/95/524405095.db2.gz LBUXCWMUNURDCD-UHFFFAOYSA-N 0 1 474.561 1.499 50 5 JDBAMN COc1ccccc1N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O ZINC000009123262 524535927 /nfs/dbraw/zinc/53/59/27/524535927.db2.gz BFJHALXEYKVZAA-XMSQKQJNSA-N 0 1 452.423 1.634 50 5 JDBAMN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000002654471 554270406 /nfs/dbraw/zinc/27/04/06/554270406.db2.gz WPJULQCWCVVRMT-UHFFFAOYSA-N 0 1 482.434 1.420 50 5 JDBAMN COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)N(c1ccc(F)cc1)C2=O)OC ZINC000009302894 555075889 /nfs/dbraw/zinc/07/58/89/555075889.db2.gz IKXBZTIEFJCGNZ-QFIPXVFZSA-N 0 1 472.429 1.985 50 5 JDBAMN Nc1cc(N)nc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1 ZINC000019957160 555572007 /nfs/dbraw/zinc/57/20/07/555572007.db2.gz YUGFPACWSALCPH-UHFFFAOYSA-N 0 1 467.514 1.569 50 5 JDBAMN O=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1[N+](=O)[O-])NC(=O)N[C@H]2c1ccccc1[N+](=O)[O-] ZINC000020133080 555657375 /nfs/dbraw/zinc/65/73/75/555657375.db2.gz RQLSVUYJQWZAJQ-OKILXGFUSA-N 0 1 454.355 1.791 50 5 JDBAMN Cc1c2c(ccc1Cl)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000020533533 555804917 /nfs/dbraw/zinc/80/49/17/555804917.db2.gz SDBUTYOFVWEMJA-XITLKHQFSA-N 0 1 497.895 1.747 50 5 JDBAMN Cc1c2c(ccc1Cl)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000016013247 556112431 /nfs/dbraw/zinc/11/24/31/556112431.db2.gz SDBUTYOFVWEMJA-VGHKVXAASA-N 0 1 497.895 1.747 50 5 JDBAMN COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000016957774 556188907 /nfs/dbraw/zinc/18/89/07/556188907.db2.gz DLTZSFGVXZRAMZ-AWEZNQCLSA-N 0 1 455.339 1.616 50 5 JDBAMN COC(=O)[C@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000016957774 556188909 /nfs/dbraw/zinc/18/89/09/556188909.db2.gz DLTZSFGVXZRAMZ-AWEZNQCLSA-N 0 1 455.339 1.616 50 5 JDBAMN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1 ZINC000013000230 556192866 /nfs/dbraw/zinc/19/28/66/556192866.db2.gz QTXDQZRJYGBRTI-UHFFFAOYSA-N 0 1 465.484 1.969 50 5 JDBAMN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O ZINC000035851800 569716580 /nfs/dbraw/zinc/71/65/80/569716580.db2.gz YPKAFVXLYXTZST-FQEVSTJZSA-N 0 1 463.494 1.879 50 5 JDBAMN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3ccccc3NC2=O)cc1[N+](=O)[O-] ZINC000035855663 569717001 /nfs/dbraw/zinc/71/70/01/569717001.db2.gz RSLWBISIEDBBKM-NSNOHRKYSA-N 0 1 463.450 1.094 50 5 JDBAMN NC(=O)C1(N2CCCCC2)CCN(C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000101469727 569798878 /nfs/dbraw/zinc/79/88/78/569798878.db2.gz VDFIIECVPPYFGS-UHFFFAOYSA-N 0 1 450.408 1.357 50 5 JDBAMN Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(c5ccccc5NC4=O)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000106021201 569853643 /nfs/dbraw/zinc/85/36/43/569853643.db2.gz RSLWBISIEDBBKM-LEWJJULVSA-N 0 1 463.450 1.094 50 5 JDBAMN Cc1c2c(ccc1Cl)[C@]1(N[C@H](CCC(N)=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2 ZINC000229614490 570040740 /nfs/dbraw/zinc/04/07/40/570040740.db2.gz SDBUTYOFVWEMJA-GCUZGZFTSA-N 0 1 497.895 1.747 50 5 JDBAMN COc1ccccc1N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O ZINC000230058358 570044278 /nfs/dbraw/zinc/04/42/78/570044278.db2.gz BFJHALXEYKVZAA-AVRDEDQJSA-N 0 1 452.423 1.634 50 5 JDBAMN COc1cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(c5ccccc5NC4=O)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248106916 570074097 /nfs/dbraw/zinc/07/40/97/570074097.db2.gz MBEVKLJAOHQIFH-ADPCTKTASA-N 0 1 493.476 1.102 50 5 JDBAMN COc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-] ZINC000012643857 195072982 /nfs/dbraw/zinc/07/29/82/195072982.db2.gz IFWPVKWPIVHVED-UHFFFAOYSA-N 0 1 479.544 1.570 50 5 JDBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@@H]43)C2=O)cc1 ZINC000009123256 524395189 /nfs/dbraw/zinc/39/51/89/524395189.db2.gz LHWAVSIROMZLBD-GCJKJVERSA-N 0 1 452.423 1.634 50 5 JDBAMN COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@H]43)C2=O)cc1 ZINC000012416769 524395260 /nfs/dbraw/zinc/39/52/60/524395260.db2.gz POOGYTSAJYJEBF-WMZHIEFXSA-N 0 1 465.466 1.549 50 5 JDBAMN O=C1NC(=O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000020117138 527047213 /nfs/dbraw/zinc/04/72/13/527047213.db2.gz BEWXYLVEEPXAMR-OKILXGFUSA-N 0 1 470.423 1.956 50 5 JDBAMN COc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1 ZINC000009490881 555267086 /nfs/dbraw/zinc/26/70/86/555267086.db2.gz LSGKVUPRERPDKM-IBGZPJMESA-N 0 1 493.494 1.406 50 5 JDBAMN Cn1c(=O)c(=O)[nH]c2c(=O)oc3ccc(S(=O)(=O)NCCc4ccc(Cl)cc4)cc3c21 ZINC000009606267 555432538 /nfs/dbraw/zinc/43/25/38/555432538.db2.gz ZHJKYMAPOOMPJY-UHFFFAOYSA-N 0 1 461.883 1.508 50 5 JDBAMN Cc1c2c(ccc1Cl)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]31)C(=O)N2 ZINC000020533532 555804946 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