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]1CN(S(=O)(=O)CCCCC#N)C[C@H]1[NH+]1CCOCC1 ZINC000246489313 238159621 /nfs/dbraw/zinc/15/96/21/238159621.db2.gz MBGHXDLDOUCVGZ-UONOGXRCSA-N 1 2 315.439 0.663 10 30 DCEELO N#C[C@@H]1CN(C(=O)NCCCn2cc[nH+]c2)CCN1C1CC1 ZINC000369221280 239166060 /nfs/dbraw/zinc/16/60/60/239166060.db2.gz WMMZKLINONHQIO-CQSZACIVSA-N 1 2 302.382 0.655 10 30 DCEELO C[N@@H+](CC(N)=O)C[C@H]1CN(Cc2cccc(C#N)c2)CCO1 ZINC000275842989 130396118 /nfs/dbraw/zinc/39/61/18/130396118.db2.gz WEKVLFVGWHLBJM-HNNXBMFYSA-N 1 2 302.378 0.176 10 30 DCEELO C[N@H+](CC(N)=O)C[C@H]1CN(Cc2cccc(C#N)c2)CCO1 ZINC000275842989 130396124 /nfs/dbraw/zinc/39/61/24/130396124.db2.gz WEKVLFVGWHLBJM-HNNXBMFYSA-N 1 2 302.378 0.176 10 30 DCEELO CN(CC(N)=O)C[C@H]1C[N@H+](Cc2cccc(C#N)c2)CCO1 ZINC000275842989 130396128 /nfs/dbraw/zinc/39/61/28/130396128.db2.gz WEKVLFVGWHLBJM-HNNXBMFYSA-N 1 2 302.378 0.176 10 30 DCEELO CN(CC(N)=O)C[C@H]1C[N@@H+](Cc2cccc(C#N)c2)CCO1 ZINC000275842989 130396131 /nfs/dbraw/zinc/39/61/31/130396131.db2.gz WEKVLFVGWHLBJM-HNNXBMFYSA-N 1 2 302.378 0.176 10 30 DCEELO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000123227103 395892786 /nfs/dbraw/zinc/89/27/86/395892786.db2.gz YPSQCPDAUIRWQZ-AWEZNQCLSA-N 1 2 323.418 0.635 10 30 DCEELO COC(=O)C[C@H]1C[N@H+](C[C@@H](O)c2ccc(C#N)cc2)CCO1 ZINC000246126484 395941924 /nfs/dbraw/zinc/94/19/24/395941924.db2.gz ZCJTUCGBRNSUEY-LSDHHAIUSA-N 1 2 304.346 0.856 10 30 DCEELO COC(=O)C[C@H]1C[N@@H+](C[C@@H](O)c2ccc(C#N)cc2)CCO1 ZINC000246126484 395941926 /nfs/dbraw/zinc/94/19/26/395941926.db2.gz ZCJTUCGBRNSUEY-LSDHHAIUSA-N 1 2 304.346 0.856 10 30 DCEELO C=CCNC(=O)C[NH+]1CCN(c2nc(C)nc3[nH]ccc32)CC1 ZINC000080945638 396289064 /nfs/dbraw/zinc/28/90/64/396289064.db2.gz HXOJGAYIIHMRHZ-UHFFFAOYSA-N 1 2 314.393 0.691 10 30 DCEELO CC(=O)N1CC[NH+](CCNC(=O)c2ccc(C#N)cc2C)CC1 ZINC000269579737 396425947 /nfs/dbraw/zinc/42/59/47/396425947.db2.gz ALGUFLBECAXNMR-UHFFFAOYSA-N 1 2 314.389 0.761 10 30 DCEELO C=CC[C@@H]1CCN(S(=O)(=O)CCC[NH+]2CCOCC2)C1 ZINC000625353639 396844376 /nfs/dbraw/zinc/84/43/76/396844376.db2.gz DTKYTOQAAQYRAP-CQSZACIVSA-N 1 2 302.440 0.937 10 30 DCEELO Cc1onc(CC(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)c1C#N ZINC000408151965 160048532 /nfs/dbraw/zinc/04/85/32/160048532.db2.gz YWJGDAJRWLDEKB-ABAIWWIYSA-N 1 2 318.377 0.576 10 30 DCEELO C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000408443615 160109087 /nfs/dbraw/zinc/10/90/87/160109087.db2.gz QIDWRMBMIFZMSH-GGZOMVNGSA-N 1 2 321.402 0.473 10 30 DCEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000116887652 415733486 /nfs/dbraw/zinc/73/34/86/415733486.db2.gz ZITWNONLHQXMLK-OLZOCXBDSA-N 1 2 317.455 0.423 10 30 DCEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000116887652 415733487 /nfs/dbraw/zinc/73/34/87/415733487.db2.gz ZITWNONLHQXMLK-OLZOCXBDSA-N 1 2 317.455 0.423 10 30 DCEELO C=C(C)CN(CC)C(=O)C[N@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000354474089 415796623 /nfs/dbraw/zinc/79/66/23/415796623.db2.gz ZTGDHGMBZVLQNF-CYBMUJFWSA-N 1 2 302.440 0.778 10 30 DCEELO C=C(C)CN(CC)C(=O)C[N@@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000354474089 415796634 /nfs/dbraw/zinc/79/66/34/415796634.db2.gz ZTGDHGMBZVLQNF-CYBMUJFWSA-N 1 2 302.440 0.778 10 30 DCEELO CC(=O)N1CC[N@H+](CC(=O)NCc2cccc(C#N)c2)[C@@H](C)C1 ZINC000357310105 416061230 /nfs/dbraw/zinc/06/12/30/416061230.db2.gz SDGPNYMFPBIKAY-ZDUSSCGKSA-N 1 2 314.389 0.727 10 30 DCEELO CC(=O)N1CC[N@@H+](CC(=O)NCc2cccc(C#N)c2)[C@@H](C)C1 ZINC000357310105 416061233 /nfs/dbraw/zinc/06/12/33/416061233.db2.gz SDGPNYMFPBIKAY-ZDUSSCGKSA-N 1 2 314.389 0.727 10 30 DCEELO C=CCNC(=O)C[NH+]1CCN(c2nnc(CC3CC3)n2C)CC1 ZINC000337726090 416002376 /nfs/dbraw/zinc/00/23/76/416002376.db2.gz ZYHASTRMYXKXTO-UHFFFAOYSA-N 1 2 318.425 0.192 10 30 DCEELO CSC[C@H](C)NC(=O)N1CCO[C@H](C[N@H+](C)CC(N)=O)C1 ZINC000328637789 416125913 /nfs/dbraw/zinc/12/59/13/416125913.db2.gz OVCQRWBQOKDCBO-WDEREUQCSA-N 1 2 318.443 0.820 10 30 DCEELO CSC[C@H](C)NC(=O)N1CCO[C@H](C[N@@H+](C)CC(N)=O)C1 ZINC000328637789 416125916 /nfs/dbraw/zinc/12/59/16/416125916.db2.gz OVCQRWBQOKDCBO-WDEREUQCSA-N 1 2 318.443 0.820 10 30 DCEELO Cn1ccc(CCNC(=O)N2CC[C@H]3OCC[N@H+](C)[C@@H]3C2)n1 ZINC000328845291 416135667 /nfs/dbraw/zinc/13/56/67/416135667.db2.gz AEHQJLQMTAWIBL-ZIAGYGMSSA-N 1 2 307.398 0.282 10 30 DCEELO Cn1ccc(CCNC(=O)N2CC[C@H]3OCC[N@@H+](C)[C@@H]3C2)n1 ZINC000328845291 416135668 /nfs/dbraw/zinc/13/56/68/416135668.db2.gz AEHQJLQMTAWIBL-ZIAGYGMSSA-N 1 2 307.398 0.282 10 30 DCEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCCn4ncnc43)C[C@H]21 ZINC000328888539 416138328 /nfs/dbraw/zinc/13/83/28/416138328.db2.gz QEFJKWHWPQUVEG-JHJVBQTASA-N 1 2 320.397 0.432 10 30 DCEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCCn4ncnc43)C[C@H]21 ZINC000328888539 416138332 /nfs/dbraw/zinc/13/83/32/416138332.db2.gz QEFJKWHWPQUVEG-JHJVBQTASA-N 1 2 320.397 0.432 10 30 DCEELO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000329052419 416147091 /nfs/dbraw/zinc/14/70/91/416147091.db2.gz ABLRIYMVVBZDPQ-MROQNXINSA-N 1 2 316.423 0.629 10 30 DCEELO C[C@H](C(=O)NC[C@@H]1CCCO1)[N@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000329052419 416147095 /nfs/dbraw/zinc/14/70/95/416147095.db2.gz ABLRIYMVVBZDPQ-MROQNXINSA-N 1 2 316.423 0.629 10 30 DCEELO COC[C@@H]1CN(C(=O)NC[C@H]2C[N@H+](C)CCO2)CC(C)(C)O1 ZINC000329113744 416151972 /nfs/dbraw/zinc/15/19/72/416151972.db2.gz HLLUHKBBOZUXFA-STQMWFEESA-N 1 2 315.414 0.357 10 30 DCEELO COC[C@@H]1CN(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC(C)(C)O1 ZINC000329113744 416151973 /nfs/dbraw/zinc/15/19/73/416151973.db2.gz HLLUHKBBOZUXFA-STQMWFEESA-N 1 2 315.414 0.357 10 30 DCEELO Cn1cc(NC(=O)N2C[C@@H]3[C@H](C2)OCC[N@@H+]3C)c(C2CC2)n1 ZINC000329633223 416182118 /nfs/dbraw/zinc/18/21/18/416182118.db2.gz SIHYOJYKIJHUTG-OLZOCXBDSA-N 1 2 305.382 0.858 10 30 DCEELO Cn1cc(NC(=O)N2C[C@@H]3[C@H](C2)OCC[N@H+]3C)c(C2CC2)n1 ZINC000329633223 416182119 /nfs/dbraw/zinc/18/21/19/416182119.db2.gz SIHYOJYKIJHUTG-OLZOCXBDSA-N 1 2 305.382 0.858 10 30 DCEELO C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)[nH+]c(C)n2C ZINC000573167822 417466499 /nfs/dbraw/zinc/46/64/99/417466499.db2.gz ZFIHNOBBHRKFGQ-GFCCVEGCSA-N 1 2 316.361 0.873 10 30 DCEELO C=CCNC(=O)C[NH+]1CCN(c2cc(COC)ncn2)CC1 ZINC000574597304 417485443 /nfs/dbraw/zinc/48/54/43/417485443.db2.gz SLTJHEHQDQCNTB-UHFFFAOYSA-N 1 2 305.382 0.047 10 30 DCEELO C=CCOc1ccc(C[NH+]2CC(n3cc(C(N)=O)nn3)C2)cc1 ZINC000459627979 534882069 /nfs/dbraw/zinc/88/20/69/534882069.db2.gz XRYYJKDYKOHPRA-UHFFFAOYSA-N 1 2 313.361 0.999 10 30 DCEELO C=CCNC(=O)C[NH+]1CCN(Cc2ccc(C(=O)OC)[nH]2)CC1 ZINC000359229586 526538922 /nfs/dbraw/zinc/53/89/22/526538922.db2.gz QVTHFKTXKNHFAY-UHFFFAOYSA-N 1 2 320.393 0.221 10 30 DCEELO C=C(C)COCC[NH2+]Cc1nccn1S(=O)(=O)N(C)C ZINC000356104298 526653936 /nfs/dbraw/zinc/65/39/36/526653936.db2.gz GVHBAIRXKFOPSN-UHFFFAOYSA-N 1 2 302.400 0.220 10 30 DCEELO C=CC[C@@H](CO)NC(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000182915952 527091833 /nfs/dbraw/zinc/09/18/33/527091833.db2.gz MZDCQRYWXWYEIH-AWEZNQCLSA-N 1 2 320.393 0.654 10 30 DCEELO C=CCCCN(C)C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000369486028 527187642 /nfs/dbraw/zinc/18/76/42/527187642.db2.gz MJZCVIWMUZZYHF-OAHLLOKOSA-N 1 2 323.437 0.592 10 30 DCEELO C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1C[C@@H](C)O[C@@H](C(=O)OC)C1 ZINC000246593069 527629201 /nfs/dbraw/zinc/62/92/01/527629201.db2.gz TYXGDTFRJWUERA-MGPQQGTHSA-N 1 2 310.394 0.838 10 30 DCEELO C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C(=O)OC)C1 ZINC000246593069 527629205 /nfs/dbraw/zinc/62/92/05/527629205.db2.gz TYXGDTFRJWUERA-MGPQQGTHSA-N 1 2 310.394 0.838 10 30 DCEELO N#Cc1ccccc1/C=C/C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000192708407 670185488 /nfs/dbraw/zinc/18/54/88/670185488.db2.gz PEOCRBPAXXIABA-SQRWCISFSA-N 1 2 315.373 0.381 10 30 DCEELO CC[C@H](O)C[NH+]1CCN(S(=O)(=O)CC2(C#N)CC2)CC1 ZINC000180420633 529701547 /nfs/dbraw/zinc/70/15/47/529701547.db2.gz GCCAMSRSPXLQBJ-LBPRGKRZSA-N 1 2 301.412 0.008 10 30 DCEELO CNC(=O)CC[N@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000178999865 529856894 /nfs/dbraw/zinc/85/68/94/529856894.db2.gz OJWGBHOPHXSKKE-UHFFFAOYSA-N 1 2 309.391 0.400 10 30 DCEELO CNC(=O)CC[N@@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000178999865 529856895 /nfs/dbraw/zinc/85/68/95/529856895.db2.gz OJWGBHOPHXSKKE-UHFFFAOYSA-N 1 2 309.391 0.400 10 30 DCEELO C=CCNC(=O)C[NH+]1CCN(Cc2ccoc2C(=O)OC)CC1 ZINC000032490088 395710981 /nfs/dbraw/zinc/71/09/81/395710981.db2.gz XFVJXBOSLALKDK-UHFFFAOYSA-N 1 2 321.377 0.486 10 30 DCEELO C=CCNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000028623856 395696129 /nfs/dbraw/zinc/69/61/29/395696129.db2.gz LRBHTKJBKBSNJJ-UHFFFAOYSA-N 1 2 305.338 0.414 10 30 DCEELO C[C@H](CNC(=O)C(=O)Nc1cccc(C#N)c1)[NH+]1CCOCC1 ZINC000041601101 395738466 /nfs/dbraw/zinc/73/84/66/395738466.db2.gz QIYHZSSWVXYXLA-GFCCVEGCSA-N 1 2 316.361 0.334 10 30 DCEELO N#Cc1ccc(S(=O)(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)cn1 ZINC000153182281 396022499 /nfs/dbraw/zinc/02/24/99/396022499.db2.gz PFMZETSIFVOGFG-ZDUSSCGKSA-N 1 2 322.390 0.095 10 30 DCEELO N#Cc1ccc(S(=O)(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)cn1 ZINC000153182281 396022502 /nfs/dbraw/zinc/02/25/02/396022502.db2.gz PFMZETSIFVOGFG-ZDUSSCGKSA-N 1 2 322.390 0.095 10 30 DCEELO C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H]1C(=O)N(CC)CC ZINC000067652630 396030006 /nfs/dbraw/zinc/03/00/06/396030006.db2.gz NDBYSXXVNITXLB-LBPRGKRZSA-N 1 2 310.398 0.331 10 30 DCEELO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)N(CC)CC ZINC000067652630 396030008 /nfs/dbraw/zinc/03/00/08/396030008.db2.gz NDBYSXXVNITXLB-LBPRGKRZSA-N 1 2 310.398 0.331 10 30 DCEELO C[C@H]1CN(C(=O)c2ccc(C#N)cn2)C[C@H]1[NH+]1CCOCC1 ZINC000173821162 396136405 /nfs/dbraw/zinc/13/64/05/396136405.db2.gz LGNRASDIKRGKMI-SWLSCSKDSA-N 1 2 300.362 0.746 10 30 DCEELO CN(C[C@@H]1C[N@H+](C)CCO1)S(=O)(=O)c1ccccc1C#N ZINC000074775137 396172218 /nfs/dbraw/zinc/17/22/18/396172218.db2.gz VPZCOZBCVAYTLD-ZDUSSCGKSA-N 1 2 309.391 0.509 10 30 DCEELO CN(C[C@@H]1C[N@@H+](C)CCO1)S(=O)(=O)c1ccccc1C#N ZINC000074775137 396172220 /nfs/dbraw/zinc/17/22/20/396172220.db2.gz VPZCOZBCVAYTLD-ZDUSSCGKSA-N 1 2 309.391 0.509 10 30 DCEELO CN1CCC[N@@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1=O ZINC000191099938 396415888 /nfs/dbraw/zinc/41/58/88/396415888.db2.gz OKDIPSOSZHDFGE-OAHLLOKOSA-N 1 2 312.373 0.828 10 30 DCEELO CN1CCC[N@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1=O ZINC000191099938 396415891 /nfs/dbraw/zinc/41/58/91/396415891.db2.gz OKDIPSOSZHDFGE-OAHLLOKOSA-N 1 2 312.373 0.828 10 30 DCEELO C[C@@H](C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1)n1cnc(C#N)n1 ZINC000619597671 397155430 /nfs/dbraw/zinc/15/54/30/397155430.db2.gz QQGODCHZLMLLIO-NWDGAFQWSA-N 1 2 311.349 0.501 10 30 DCEELO C=CCOC[C@@H](NC(=O)[C@H]1CCn2cc(C)[nH+]c2C1)C(=O)OC ZINC000599874338 397533892 /nfs/dbraw/zinc/53/38/92/397533892.db2.gz QBUNZFRVISCWGH-QWHCGFSZSA-N 1 2 321.377 0.614 10 30 DCEELO C[C@](O)(CNC(=O)c1cc(C#N)cs1)C[NH+]1CCOCC1 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