smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000031666903 1077395377 /nfs/dbraw/zinc/39/53/77/1077395377.db2.gz UGXALPVXMZXQBC-UHFFFAOYSA-N -1 0 400.416 0.933 20 30 HCEDRM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000032631754 1078006298 /nfs/dbraw/zinc/00/62/98/1078006298.db2.gz BZFRJURBOPHHLW-UHFFFAOYSA-N -1 0 420.472 0.480 20 30 HCEDRM CS(=O)(=O)[N-]c1nnc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)s1 ZINC000057269435 1080304314 /nfs/dbraw/zinc/30/43/14/1080304314.db2.gz HVLJSMHODQTAFI-UHFFFAOYSA-N -1 0 415.478 0.335 20 30 HCEDRM Cc1ccc(S(=O)(=O)NCCC(=O)Nc2n[n-]c(S(C)(=O)=O)n2)cc1C ZINC000064348020 1079258844 /nfs/dbraw/zinc/25/88/44/1079258844.db2.gz LMCJEDKYVZPJPD-UHFFFAOYSA-N -1 0 401.470 0.782 20 30 HCEDRM CS(=O)(=O)c1nc(NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)n[n-]1 ZINC000064348043 1079258894 /nfs/dbraw/zinc/25/88/94/1079258894.db2.gz LNAOOKZHVRIZCI-UHFFFAOYSA-N -1 0 407.861 0.818 20 30 HCEDRM CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2n[n-]c(S(C)(=O)=O)n2)cc1 ZINC000064348052 1079258424 /nfs/dbraw/zinc/25/84/24/1079258424.db2.gz XOULIKZLAJKVAR-UHFFFAOYSA-N -1 0 417.469 0.564 20 30 HCEDRM C=CCNC(=O)CN1CCN(C(=O)c2cc(Cl)ccc2[N-]S(C)(=O)=O)CC1 ZINC000064486960 1078511549 /nfs/dbraw/zinc/51/15/49/1078511549.db2.gz QOPNOBSKKINGTB-UHFFFAOYSA-N -1 0 414.915 0.772 20 30 HCEDRM N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)[N-]CC(F)(F)F)CC2)cc1 ZINC000442904070 1075307654 /nfs/dbraw/zinc/30/76/54/1075307654.db2.gz RLFLXQNLWPKZKY-UHFFFAOYSA-N -1 0 412.415 0.261 20 30 HCEDRM N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC000442904568 1075309315 /nfs/dbraw/zinc/30/93/15/1075309315.db2.gz CPFRRCJBCQRDFC-UHFFFAOYSA-N -1 0 412.415 0.261 20 30 HCEDRM COC(=O)Cn1cnc([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)n1 ZINC000443363770 1075712337 /nfs/dbraw/zinc/71/23/37/1075712337.db2.gz DBPIEGNYHQBIMC-UHFFFAOYSA-N -1 0 400.214 0.886 20 30 HCEDRM CN(C)C(=O)Cn1cnc([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)n1 ZINC000443369707 1075728332 /nfs/dbraw/zinc/72/83/32/1075728332.db2.gz ZSYCZJLWJWMNPX-UHFFFAOYSA-N -1 0 413.257 0.801 20 30 HCEDRM Cn1c2ncc([N-]S(=O)(=O)c3ccc(C#N)c(Cl)c3)cc2c(=O)n(C)c1=O ZINC000443374543 1075754784 /nfs/dbraw/zinc/75/47/84/1075754784.db2.gz ZPQLPTVBVFMMAE-UHFFFAOYSA-N -1 0 405.823 0.958 20 30 HCEDRM Cn1c2ncc([N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)cc2c(=O)n(C)c1=O ZINC000443391895 1075766373 /nfs/dbraw/zinc/76/63/73/1075766373.db2.gz VUIJVEQPNSWYOE-UHFFFAOYSA-N -1 0 405.823 0.958 20 30 HCEDRM Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)n1 ZINC000443405963 1075789099 /nfs/dbraw/zinc/78/90/99/1075789099.db2.gz CLAUDTBADLRKHN-UHFFFAOYSA-N -1 0 423.398 0.933 20 30 HCEDRM Cc1nc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)n(-c2ccc(C#N)cc2)n1 ZINC000443406179 1075787520 /nfs/dbraw/zinc/78/75/20/1075787520.db2.gz DJRMYDSXVBUBRE-UHFFFAOYSA-N -1 0 422.426 0.896 20 30 HCEDRM 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Cc1nc([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)n(-c2ccc(C#N)cc2)n1 ZINC000443419303 1075806114 /nfs/dbraw/zinc/80/61/14/1075806114.db2.gz RAICTQXVDARYKG-UHFFFAOYSA-N -1 0 423.458 0.861 20 30 HCEDRM Cc1nc([N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)n(-c2ccc(C#N)cc2)n1 ZINC000443420246 1075804946 /nfs/dbraw/zinc/80/49/46/1075804946.db2.gz SZQNTMBKBGRPLZ-UHFFFAOYSA-N -1 0 407.419 0.646 20 30 HCEDRM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1nc(C)nn1-c1ccc(C#N)cc1 ZINC000443420442 1075805952 /nfs/dbraw/zinc/80/59/52/1075805952.db2.gz UDXNZFCUHSQNFC-UHFFFAOYSA-N -1 0 401.408 0.570 20 30 HCEDRM COC(=O)Cn1cc(S(=O)(=O)[N-]c2nc(C)nn2-c2ccc(C#N)cc2)cn1 ZINC000443420663 1075805588 /nfs/dbraw/zinc/80/55/88/1075805588.db2.gz VSUNECAJOIBHFR-UHFFFAOYSA-N -1 0 401.408 0.040 20 30 HCEDRM Cc1nc([N-]S(=O)(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccc(C#N)cc2)n1 ZINC000443421428 1075805821 /nfs/dbraw/zinc/80/58/21/1075805821.db2.gz XHKKQXFFIPIOCR-UHFFFAOYSA-N -1 0 407.419 0.646 20 30 HCEDRM Cc1nc([N-]S(=O)(=O)c2cccc(S(N)(=O)=O)c2)n(-c2ccc(C#N)cc2)n1 ZINC000443421452 1075802959 /nfs/dbraw/zinc/80/29/59/1075802959.db2.gz XLFOVLYLPPWGSK-UHFFFAOYSA-N -1 0 418.460 0.318 20 30 HCEDRM CCn1cc(S(=O)(=O)[N-]c2nc(C)nn2-c2ccc(C#N)cc2)c([N+](=O)[O-])n1 ZINC000443422803 1075804654 /nfs/dbraw/zinc/80/46/54/1075804654.db2.gz OGSPJMCGQZLXTL-UHFFFAOYSA-N -1 0 402.396 0.795 20 30 HCEDRM Cc1nc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)n(-c2ccc(C#N)cc2)n1 ZINC000443422963 1075802803 /nfs/dbraw/zinc/80/28/03/1075802803.db2.gz BDBWPEXXGNFHJH-UHFFFAOYSA-N -1 0 408.443 0.956 20 30 HCEDRM COC(=O)c1nscc1S(=O)(=O)[N-]c1nc(C)nn1-c1ccc(C#N)cc1 ZINC000443424690 1075818722 /nfs/dbraw/zinc/81/87/22/1075818722.db2.gz VZBAAEXZICSIJS-UHFFFAOYSA-N -1 0 404.433 0.913 20 30 HCEDRM COC(=O)c1cc(S(=O)(=O)[N-]c2nc(C)nn2-c2ccc(C#N)cc2)cn1C ZINC000443424756 1075814385 /nfs/dbraw/zinc/81/43/85/1075814385.db2.gz WQQQUHDOUHEQLQ-UHFFFAOYSA-N -1 0 400.420 0.795 20 30 HCEDRM Cc1nc([N-]S(=O)(=O)c2cccc(-c3nnnn3C)c2)n(-c2ccc(C#N)cc2)n1 ZINC000443425700 1075818541 /nfs/dbraw/zinc/81/85/41/1075818541.db2.gz YORJSXUDFRLBHB-UHFFFAOYSA-N -1 0 421.446 0.861 20 30 HCEDRM COc1ccc(S(=O)(=O)[N-]c2nc(C)nn2-c2ccc(C#N)cc2)cc1C(N)=O ZINC000443433213 1075818751 /nfs/dbraw/zinc/81/87/51/1075818751.db2.gz ZRODGAZDHIEGKL-UHFFFAOYSA-N -1 0 412.431 0.778 20 30 HCEDRM Cn1ccnc1[C@H]1CCCN(C(=O)C(=O)N=c2ncn(Cc3ccc(C#N)cc3)[n-]2)C1 ZINC000447352882 1079066390 /nfs/dbraw/zinc/06/63/90/1079066390.db2.gz CNGLJJQGRPUGEX-KRWDZBQOSA-N -1 0 418.461 0.698 20 30 HCEDRM Cn1ccnc1[C@@H]1CCCN(C(=O)C(=O)N=c2ncn(Cc3ccc(C#N)cc3)[n-]2)C1 ZINC000447352883 1079066508 /nfs/dbraw/zinc/06/65/08/1079066508.db2.gz CNGLJJQGRPUGEX-QGZVFWFLSA-N -1 0 418.461 0.698 20 30 HCEDRM CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cnn(-c3ncccc3C#N)c2)c1 ZINC000460761193 1077270067 /nfs/dbraw/zinc/27/00/67/1077270067.db2.gz VRDMIRZDYKMPNG-UHFFFAOYSA-N -1 0 418.460 0.848 20 30 HCEDRM N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cn1 ZINC000460762745 1077270121 /nfs/dbraw/zinc/27/01/21/1077270121.db2.gz IJIUQSCBNQAKMH-UHFFFAOYSA-N -1 0 404.433 0.587 20 30 HCEDRM CNS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cnn(-c3ncccc3C#N)c2)cc1 ZINC000460763474 1077270139 /nfs/dbraw/zinc/27/01/39/1077270139.db2.gz QLPWBWXMHLTUDL-UHFFFAOYSA-N -1 0 418.460 0.848 20 30 HCEDRM N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2ccccc2S(N)(=O)=O)cn1 ZINC000460766368 1077270157 /nfs/dbraw/zinc/27/01/57/1077270157.db2.gz CNQNEIFLYZZXQH-UHFFFAOYSA-N -1 0 404.433 0.587 20 30 HCEDRM Cc1cn(-c2ccc(C#N)cn2)nc1[N-]S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000460774071 1077271830 /nfs/dbraw/zinc/27/18/30/1077271830.db2.gz AYTCGTQCXBPMOD-UHFFFAOYSA-N -1 0 418.460 0.896 20 30 HCEDRM Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)[N-]c3cnn(-c4ncccc4C#N)c3)cnc21 ZINC000460775172 1077271950 /nfs/dbraw/zinc/27/19/50/1077271950.db2.gz QAQACWJRVSOBIE-UHFFFAOYSA-N -1 0 424.402 0.287 20 30 HCEDRM COC(=O)Cn1cc(S(=O)(=O)[N-]c2nn(-c3ccc(C#N)cn3)cc2C)cn1 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COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cnn(CC(=O)N2CCOCC2)c1 ZINC000463786190 1075812553 /nfs/dbraw/zinc/81/25/53/1075812553.db2.gz BOIZULHNKFAWBL-UHFFFAOYSA-N -1 0 405.436 0.423 20 30 HCEDRM C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N=c1nc(C(C)(C)C)[n-]s1 ZINC000465417647 1077566280 /nfs/dbraw/zinc/56/62/80/1077566280.db2.gz PHSJVOCXAFTJFO-LLVKDONJSA-N -1 0 414.495 0.595 20 30 HCEDRM C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N=c1nc(C(C)(C)C)[n-]s1 ZINC000465417648 1077566446 /nfs/dbraw/zinc/56/64/46/1077566446.db2.gz PHSJVOCXAFTJFO-NSHDSACASA-N -1 0 414.495 0.595 20 30 HCEDRM N#Cc1cc(F)c(S(=O)(=O)[N-]c2cnn(CC(=O)N3CCOCC3)c2)c(F)c1 ZINC000466269252 1081053592 /nfs/dbraw/zinc/05/35/92/1081053592.db2.gz PVNMIBTWJDLNFE-UHFFFAOYSA-N -1 0 411.390 0.693 20 30 HCEDRM CN1CCN(C(=O)Cn2cc([N-]S(=O)(=O)c3c(F)cc(C#N)cc3F)cn2)CC1 ZINC000466271444 1081054247 /nfs/dbraw/zinc/05/42/47/1081054247.db2.gz JTLMEVQLOZBOPN-UHFFFAOYSA-N -1 0 424.433 0.608 20 30 HCEDRM N#Cc1cc(F)c(S(=O)(=O)[N-]c2ccn(CC(=O)N3CCOCC3)n2)c(F)c1 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C=C[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cnc([O-])n(C)c1=O ZINC001003116295 1080878385 /nfs/dbraw/zinc/87/83/85/1080878385.db2.gz NDYJEZMWHWYRNE-HPCJDURASA-N -1 0 402.451 0.329 20 30 HCEDRM Cc1nc(S(=O)(=O)[N-]C(=O)[C@H](C)n2cnc(C#N)n2)c(Br)n1C ZINC001117362887 1081080625 /nfs/dbraw/zinc/08/06/25/1081080625.db2.gz GNGKVZKCQDOQCN-LURJTMIESA-N -1 0 402.234 0.020 20 30 HCEDRM COc1cccc([C@H](NC(=O)CCn2cc(C#N)c(=O)[n-]c2=O)c2nccn2C)c1 ZINC001168597499 1080009579 /nfs/dbraw/zinc/00/95/79/1080009579.db2.gz CQOAFWLYCOFGQK-KRWDZBQOSA-N -1 0 408.418 0.859 20 30 HCEDRM COc1cccc([C@@H](NC(=O)CCn2cc(C#N)c(=O)[n-]c2=O)c2nccn2C)c1 ZINC001168597500 1080009492 /nfs/dbraw/zinc/00/94/92/1080009492.db2.gz CQOAFWLYCOFGQK-QGZVFWFLSA-N -1 0 408.418 0.859 20 30 HCEDRM CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)[N-]OCCN1CCCC1=O ZINC001168626501 1080117979 /nfs/dbraw/zinc/11/79/79/1080117979.db2.gz CHCRTOWINBUFDJ-HNNXBMFYSA-N -1 0 422.507 0.810 20 30 HCEDRM CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)[N-]OCCN1CCCC1=O ZINC001168626502 1080118215 /nfs/dbraw/zinc/11/82/15/1080118215.db2.gz CHCRTOWINBUFDJ-OAHLLOKOSA-N -1 0 422.507 0.810 20 30 HCEDRM C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2[O-])CC1 ZINC001212217480 1078172659 /nfs/dbraw/zinc/17/26/59/1078172659.db2.gz XUOZMBRPWDPWBJ-UHFFFAOYSA-N -1 0 405.398 0.467 20 30 HCEDRM C=CCn1c(=O)c2ccc(C(=O)NC3(C(=O)NCCOC)CC3)cc2[n-]c1=S ZINC001626040459 1079592677 /nfs/dbraw/zinc/59/26/77/1079592677.db2.gz BIXICBNOYPKNKK-UHFFFAOYSA-N -1 0 402.476 0.896 20 30 HCEDRM N#Cc1cn(CC(=O)NCc2cc(F)c(N3CCOCC3)c(F)c2)c(=O)[n-]c1=O ZINC001626059027 1079803347 /nfs/dbraw/zinc/80/33/47/1079803347.db2.gz RGOVKVUIFGKVSY-UHFFFAOYSA-N -1 0 405.361 0.252 20 30 HCEDRM N#Cc1cn(CCC(=O)NC[C@@H](c2cccc(F)c2)N2CCOCC2)c(=O)[n-]c1=O ZINC001626060804 1079816191 /nfs/dbraw/zinc/81/61/91/1079816191.db2.gz ZRBHPUXKGWUKEQ-KRWDZBQOSA-N -1 0 415.425 0.539 20 30 HCEDRM N#Cc1cn(CCC(=O)NC[C@H](c2cccc(F)c2)N2CCOCC2)c(=O)[n-]c1=O ZINC001626060805 1079816261 /nfs/dbraw/zinc/81/62/61/1079816261.db2.gz ZRBHPUXKGWUKEQ-QGZVFWFLSA-N -1 0 415.425 0.539 20 30 HCEDRM