smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C[C@@H]2[C@H](C[C@@H]1OC(=O)NC(=O)CN1CCCCC1)C2(C)C ZINC000230053633 398355708 /nfs/dbraw/zinc/35/57/08/398355708.db2.gz HDJPSKKYTOTTMY-ILXRZTDVSA-N 0 1 320.433 2.716 50 30 DFEAMN COc1ccccc1[C@@H](C#N)NC(=O)c1[nH]nc2c1CCCCC2 ZINC000225605875 186282634 /nfs/dbraw/zinc/28/26/34/186282634.db2.gz ZVEVFNCLULQFQN-OAHLLOKOSA-N 0 1 324.384 2.682 50 30 DFEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000004309830 181096066 /nfs/dbraw/zinc/09/60/66/181096066.db2.gz MKYNESGOBWZPSV-CYBMUJFWSA-N 0 1 306.749 2.697 50 30 DFEAMN C=CC[C@@]1(C(=O)[O-])CCC[N@H+](C2CSCCSC2)C1 ZINC000091493611 193064232 /nfs/dbraw/zinc/06/42/32/193064232.db2.gz RYZGTZVVJJEQMX-CQSZACIVSA-N 0 1 301.477 2.578 50 30 DFEAMN Cc1ccc2nc(C3C(O)=CN(C4CCCCC4)C3=N)[nH]c2c1 ZINC000007995057 181517210 /nfs/dbraw/zinc/51/72/10/181517210.db2.gz LTBWYRIPESKIGU-UHFFFAOYSA-N 0 1 310.401 2.716 50 30 DFEAMN COc1ccc([C@@H]2NC(=O)C(=O)C2C(=O)c2ccc(C)cc2)cc1 ZINC000018208095 182099058 /nfs/dbraw/zinc/09/90/58/182099058.db2.gz AQBPLAKWKKSEEG-INIZCTEOSA-N 0 1 323.348 2.870 50 30 DFEAMN N=C(Nc1ccc(F)cc1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000020081961 182185054 /nfs/dbraw/zinc/18/50/54/182185054.db2.gz RZVIOCVFJFJMBT-UHFFFAOYSA-N 0 1 323.331 2.634 50 30 DFEAMN C=C(C)COc1ccccc1CN[C@@H](Cc1ccccc1)C(N)=O ZINC000055060812 542453309 /nfs/dbraw/zinc/45/33/09/542453309.db2.gz XZJVLLNQQWZMGQ-SFHVURJKSA-N 0 1 324.424 2.828 50 30 DFEAMN Cc1nc2c([nH]1)CC[C@@H](C(=O)NC1(c3cccc(C#N)c3)CC1)C2 ZINC000408523688 257254951 /nfs/dbraw/zinc/25/49/51/257254951.db2.gz UQQDFXVXHAKQNX-CQSZACIVSA-N 0 1 320.396 2.500 50 30 DFEAMN CC(=O)Nc1ccn([C@H]2CCN(Cc3c(C)noc3C)C2)n1 ZINC000328641833 257263468 /nfs/dbraw/zinc/26/34/68/257263468.db2.gz YBNRPBYEHCRMHN-ZDUSSCGKSA-N 0 1 303.366 2.543 50 30 DFEAMN Cc1ccc2ncc(S(=O)(=O)c3ccc(C#N)cc3)c(O)c2c1 ZINC000015828914 292301982 /nfs/dbraw/zinc/30/19/82/292301982.db2.gz NGZAUIFMCZOUQZ-UHFFFAOYSA-N 0 1 324.361 2.541 50 30 DFEAMN O=C(COC1CCCCC1)Nc1nc(-c2ccccn2)n[nH]1 ZINC000053528053 425888253 /nfs/dbraw/zinc/88/82/53/425888253.db2.gz IZMLXWSUEBNDKB-UHFFFAOYSA-N 0 1 301.350 2.804 50 30 DFEAMN COc1ccc(-c2nc(N3CCC(C)CC3)[nH]c(=O)c2C#N)cc1 ZINC000008671538 425671815 /nfs/dbraw/zinc/67/18/15/425671815.db2.gz MARUODJKUDGCJJ-UHFFFAOYSA-N 0 1 324.384 2.966 50 30 DFEAMN CCCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000008682523 425672906 /nfs/dbraw/zinc/67/29/06/425672906.db2.gz GXHFHNVWLWSBGA-UHFFFAOYSA-N 0 1 308.407 2.540 50 30 DFEAMN COc1ccc(CC(=N)NOC(=O)CCc2ccccc2)cc1 ZINC000004191753 425616435 /nfs/dbraw/zinc/61/64/35/425616435.db2.gz MACFUKCDJBOFMG-UHFFFAOYSA-N 0 1 312.369 2.896 50 30 DFEAMN CCc1cc(N2CCN(C)CC2)n2c3ccccc3nc2c1C#N ZINC000005269720 425624209 /nfs/dbraw/zinc/62/42/09/425624209.db2.gz MCYMGRASZMMEFM-UHFFFAOYSA-N 0 1 319.412 2.673 50 30 DFEAMN N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccncc2)n[nH]1 ZINC000012762700 425737276 /nfs/dbraw/zinc/73/72/76/425737276.db2.gz UXEYAEJRJRQZHY-UHFFFAOYSA-N 0 1 324.325 2.798 50 30 DFEAMN C=CCC1S/C(=N\N=C\c2ccc(OCCC)cc2)NC1=O ZINC000012843903 425739155 /nfs/dbraw/zinc/73/91/55/425739155.db2.gz AVMRRVHGECEWQM-SWEABUAFSA-N 0 1 317.414 2.973 50 30 DFEAMN Cc1cc(C(=O)CON=C(N)c2ccccc2)c(C)n1C1CC1 ZINC000014234809 425768709 /nfs/dbraw/zinc/76/87/09/425768709.db2.gz ROJZYKUPEXOMBA-UHFFFAOYSA-N 0 1 311.385 2.960 50 30 DFEAMN CC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1cc(C#N)ccc1F ZINC000069920253 425962495 /nfs/dbraw/zinc/96/24/95/425962495.db2.gz MLJLQACAJZVTMC-MSOLQXFVSA-N 0 1 315.392 2.673 50 30 DFEAMN N#Cc1nccnc1Nc1cccc(CN2CCSCC2)c1 ZINC000069902644 425962590 /nfs/dbraw/zinc/96/25/90/425962590.db2.gz VVCSMLRFMIODLI-UHFFFAOYSA-N 0 1 311.414 2.641 50 30 DFEAMN CN(CCCSCC#N)[C@H]1CCCN(c2ccccc2)C1=O ZINC000074991040 426060998 /nfs/dbraw/zinc/06/09/98/426060998.db2.gz ZFLDDLZLDBTNOZ-INIZCTEOSA-N 0 1 317.458 2.761 50 30 DFEAMN C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1Nc1ncccc1C#N ZINC000075140119 426064880 /nfs/dbraw/zinc/06/48/80/426064880.db2.gz XGGQGEOVFNGGCF-PBHICJAKSA-N 0 1 307.401 2.671 50 30 DFEAMN C=CC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2c(C)nc3sccn23)C1 ZINC000091475780 426341488 /nfs/dbraw/zinc/34/14/88/426341488.db2.gz SSUMVJJVPVCUTL-MRXNPFEDSA-N 0 1 319.430 2.947 50 30 DFEAMN C=CC[C@]1(C(=O)[O-])CCC[N@H+](C2CSCCSC2)C1 ZINC000091493610 426341594 /nfs/dbraw/zinc/34/15/94/426341594.db2.gz RYZGTZVVJJEQMX-AWEZNQCLSA-N 0 1 301.477 2.578 50 30 DFEAMN N#CC(C(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2)c1ccccn1 ZINC000246520073 426841907 /nfs/dbraw/zinc/84/19/07/426841907.db2.gz HSTQUUJONLIZEY-ZNMIVQPWSA-N 0 1 320.348 2.833 50 30 DFEAMN CO[C@@H]1C[C@@H](c2n[nH]c(C3CC3)n2)N(Cc2ccc(C#N)cc2)C1 ZINC000343977865 428600495 /nfs/dbraw/zinc/60/04/95/428600495.db2.gz KJXXLCOIQCNYEY-CVEARBPZSA-N 0 1 323.400 2.516 50 30 DFEAMN COc1ccc(-c2nc(-c3ccccn3)[nH]c(=O)c2C#N)cc1 ZINC000004002682 277860957 /nfs/dbraw/zinc/86/09/57/277860957.db2.gz MUZLSCFLLAGLPF-UHFFFAOYSA-N 0 1 304.309 2.791 50 30 DFEAMN CCS[C@@H]1CCCC[C@@H]1N[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000225549503 280044850 /nfs/dbraw/zinc/04/48/50/280044850.db2.gz YYMJDBRZKGNWOR-XHSDSOJGSA-N 0 1 317.458 2.739 50 30 DFEAMN COc1cc(O)ccc1[C@H]1NC(=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000028294020 295005213 /nfs/dbraw/zinc/00/52/13/295005213.db2.gz ZOGZLRRPIZTYMP-OAHLLOKOSA-N 0 1 316.357 2.602 50 30 DFEAMN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1ccc(C)s1 ZINC000036101123 518312426 /nfs/dbraw/zinc/31/24/26/518312426.db2.gz AAJGCJLSLYAESX-OAHLLOKOSA-N 0 1 319.426 2.662 50 30 DFEAMN C=CC[C@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH]c(CCCC)n2)C1 ZINC000091694017 519120281 /nfs/dbraw/zinc/12/02/81/519120281.db2.gz PYAKIJAKCVGJDX-KRWDZBQOSA-N 0 1 305.422 2.995 50 30 DFEAMN C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2cnc(CCCC)[nH]2)C1 ZINC000091694017 519120284 /nfs/dbraw/zinc/12/02/84/519120284.db2.gz PYAKIJAKCVGJDX-KRWDZBQOSA-N 0 1 305.422 2.995 50 30 DFEAMN C=CC[C@]1(C(=O)[O-])CCC[N@H+](Cc2cnc(CCCC)[nH]2)C1 ZINC000091694017 519120289 /nfs/dbraw/zinc/12/02/89/519120289.db2.gz PYAKIJAKCVGJDX-KRWDZBQOSA-N 0 1 305.422 2.995 50 30 DFEAMN C=CCn1cc(CNCc2c(C)nn(CCC)c2C)c(C)n1 ZINC000055225906 519281131 /nfs/dbraw/zinc/28/11/31/519281131.db2.gz KUEBTZDJEYPTGW-UHFFFAOYSA-N 0 1 301.438 2.891 50 30 DFEAMN CCCc1nc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)n[nH]1 ZINC000014076012 521462648 /nfs/dbraw/zinc/46/26/48/521462648.db2.gz IFAAHUYKQBJWJJ-LLVKDONJSA-N 0 1 321.450 2.580 50 30 DFEAMN CCCc1n[nH]c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)n1 ZINC000014076012 521462659 /nfs/dbraw/zinc/46/26/59/521462659.db2.gz IFAAHUYKQBJWJJ-LLVKDONJSA-N 0 1 321.450 2.580 50 30 DFEAMN COCCOc1ccccc1C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000066504302 524058204 /nfs/dbraw/zinc/05/82/04/524058204.db2.gz AXWZNPPQJGGISF-CYBMUJFWSA-N 0 1 316.382 2.967 50 30 DFEAMN COCCOc1ccccc1C(=O)C(C#N)c1nc(C)cs1 ZINC000066504302 524058206 /nfs/dbraw/zinc/05/82/06/524058206.db2.gz AXWZNPPQJGGISF-CYBMUJFWSA-N 0 1 316.382 2.967 50 30 DFEAMN COc1ccc2c(ccn2CC(=O)Nc2nc(C3CC3)n[nH]2)c1 ZINC000095480232 185373646 /nfs/dbraw/zinc/37/36/46/185373646.db2.gz GEYVUZITBSUFQK-UHFFFAOYSA-N 0 1 311.345 2.934 50 30 DFEAMN COc1ccc2c(ccn2CC(=O)Nc2n[nH]c(C3CC3)n2)c1 ZINC000095480232 185373647 /nfs/dbraw/zinc/37/36/47/185373647.db2.gz GEYVUZITBSUFQK-UHFFFAOYSA-N 0 1 311.345 2.934 50 30 DFEAMN Cn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N ZINC000072462773 191172598 /nfs/dbraw/zinc/17/25/98/191172598.db2.gz GTZBSLKMRLKKRX-FQEVSTJZSA-N 0 1 323.440 2.712 50 30 DFEAMN COc1ccc(C(=O)C=C(N)C(Cl)(Cl)Cl)c(O)c1 ZINC000006621609 181361293 /nfs/dbraw/zinc/36/12/93/181361293.db2.gz FHQBXNNOHMHTAB-YHYXMXQVSA-N 0 1 310.564 2.796 50 30 DFEAMN COc1ccc(-c2n[nH]c(NC(=O)c3ccc(C#N)cc3)n2)cc1 ZINC000008115937 181527781 /nfs/dbraw/zinc/52/77/81/181527781.db2.gz BICFICZEYHQDPR-UHFFFAOYSA-N 0 1 319.324 2.604 50 30 DFEAMN Cn1ccnc1[C@H](NCc1ccc(C#N)cc1)C1CCOCC1 ZINC000284776408 218173842 /nfs/dbraw/zinc/17/38/42/218173842.db2.gz QAUNMPJDLZMHSU-QGZVFWFLSA-N 0 1 310.401 2.549 50 30 DFEAMN Cc1nc(-c2ccc(C#CC(C)(C)O)o2)n(-c2ccnc(C)c2)n1 ZINC000065534865 184362298 /nfs/dbraw/zinc/36/22/98/184362298.db2.gz HSOKXJGGSYGWSE-UHFFFAOYSA-N 0 1 322.368 2.662 50 30 DFEAMN Cc1ccc2nc(CNC(=O)N3CCC(C)(C#N)CC3)[nH]c2c1 ZINC000355921234 257242482 /nfs/dbraw/zinc/24/24/82/257242482.db2.gz IYNIKTXIHFQVSC-UHFFFAOYSA-N 0 1 311.389 2.707 50 30 DFEAMN N#Cc1ccccc1CN1CCC(OC[C@@H]2CCOC2)CC1 ZINC000131716207 196193902 /nfs/dbraw/zinc/19/39/02/196193902.db2.gz LRLCETZVNBAVQJ-OAHLLOKOSA-N 0 1 300.402 2.576 50 30 DFEAMN CCOc1cccc(CN(CCO)Cc2ccc(C#N)cc2)c1 ZINC000055392980 425893481 /nfs/dbraw/zinc/89/34/81/425893481.db2.gz TWHVVUXFDCJBDA-UHFFFAOYSA-N 0 1 310.397 2.951 50 30 DFEAMN Cc1ccc(-c2n[nH]c(NC(=O)c3ccnc(C)n3)n2)s1 ZINC000058267932 425897558 /nfs/dbraw/zinc/89/75/58/425897558.db2.gz MFNIOHDJOYCBFC-UHFFFAOYSA-N 0 1 300.347 2.576 50 30 DFEAMN CN(CCc1nc2ccc(F)cc2[nH]1)C(=O)c1cccc(C#N)c1 ZINC000067695663 425912533 /nfs/dbraw/zinc/91/25/33/425912533.db2.gz YREJSTVHOZTEBO-UHFFFAOYSA-N 0 1 322.343 2.888 50 30 DFEAMN Cc1n[nH]c(=S)n(N=Cc2cc(Cl)ccc2Cl)c1=O ZINC000000121555 425537931 /nfs/dbraw/zinc/53/79/31/425537931.db2.gz OQLYXTXUVIJGNI-LHHJGKSTSA-N 0 1 315.185 2.798 50 30 DFEAMN CCCCCCCCNC=C1C(=O)NC(=O)N(CCCC)C1=O ZINC000002589097 425596934 /nfs/dbraw/zinc/59/69/34/425596934.db2.gz DTZDMWSDGPQYOG-YPKPFQOOSA-N 0 1 323.437 2.699 50 30 DFEAMN Cc1cc(C2N=NC(=S)N2N=Cc2cccc(Cl)c2)[nH]n1 ZINC000005595750 425626037 /nfs/dbraw/zinc/62/60/37/425626037.db2.gz MIIXPQPUVHXYQW-VIZOYTHASA-N 0 1 318.793 2.801 50 30 DFEAMN Cc1ccc(S(=O)(=O)Nc2nc(C)cc(N=[N+]=[N-])n2)cc1 ZINC000013635095 425756583 /nfs/dbraw/zinc/75/65/83/425756583.db2.gz IOHSQDGDLIHCMG-UHFFFAOYSA-N 0 1 304.335 2.836 50 30 DFEAMN O=C(Nc1nc(-c2ccccn2)n[nH]1)[C@@H]1COc2ccccc2C1 ZINC000048275824 425874077 /nfs/dbraw/zinc/87/40/77/425874077.db2.gz WWNYBTUMWBWQPR-LBPRGKRZSA-N 0 1 321.340 2.706 50 30 DFEAMN C=C(C)CN(CC)C(=O)c1cc(F)ccc1N1CCN(C)CC1 ZINC000069666071 425952769 /nfs/dbraw/zinc/95/27/69/425952769.db2.gz VLLCFUDAEFSWRL-UHFFFAOYSA-N 0 1 319.424 2.616 50 30 DFEAMN C=C(Cl)CN1CCC[C@@H]([C@H](C)NC(=O)NC(C)(C)C)C1 ZINC000071915923 426004810 /nfs/dbraw/zinc/00/48/10/426004810.db2.gz BUHBIWCJLCVYGB-QWHCGFSZSA-N 0 1 301.862 2.937 50 30 DFEAMN O=c1[nH][nH]cc1CCCN=Cc1cc(Cl)cc(Cl)c1O ZINC000100241913 426481754 /nfs/dbraw/zinc/48/17/54/426481754.db2.gz QWAVLXQSJRZFHH-NGZXACEBSA-N 0 1 314.172 2.630 50 30 DFEAMN O=C(c1ccccc1)C1=C(O)C(=CN2CCCCC2)C(=O)CC1 ZINC000210102634 426547868 /nfs/dbraw/zinc/54/78/68/426547868.db2.gz SAYCXJDBYRVYAM-WSTOHFRZSA-N 0 1 311.381 2.787 50 30 DFEAMN N#Cc1ccc(S(=O)(=O)CCN2CC[C@@H]3CCCC[C@H]32)cc1 ZINC000230100105 426644179 /nfs/dbraw/zinc/64/41/79/426644179.db2.gz KBFJRHJROKBAMP-DOTOQJQBSA-N 0 1 318.442 2.596 50 30 DFEAMN COc1cccc([C@H](C)N2CCN(c3cccc(C#N)n3)CC2)c1 ZINC000265539700 426651599 /nfs/dbraw/zinc/65/15/99/426651599.db2.gz OTBFXVQGFZISOS-HNNXBMFYSA-N 0 1 322.412 2.845 50 30 DFEAMN CC1(C)Cc2c(C#N)c(Nc3ccccc3)nc(NN)c2CO1 ZINC000006662283 275871076 /nfs/dbraw/zinc/87/10/76/275871076.db2.gz KQZGBIGQYXPARS-UHFFFAOYSA-N 0 1 309.373 2.834 50 30 DFEAMN CCS[C@@H]1CCCC[C@@H]1N[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000252572203 280044933 /nfs/dbraw/zinc/04/49/33/280044933.db2.gz YYMJDBRZKGNWOR-ARFHVFGLSA-N 0 1 317.458 2.739 50 30 DFEAMN C=C(C)CN(CC)C(=O)C1CCN(Cc2cccnc2)CC1 ZINC000000236126 337366515 /nfs/dbraw/zinc/36/65/15/337366515.db2.gz JWYZTUWWZSNAAD-UHFFFAOYSA-N 0 1 301.434 2.718 50 30 DFEAMN CC(=O)c1ccc(OCC(=O)C(C#N)c2nc(C)cs2)cc1 ZINC000025925541 518394254 /nfs/dbraw/zinc/39/42/54/518394254.db2.gz ZUYDGHQNJDDGTQ-AWEZNQCLSA-N 0 1 314.366 2.909 50 30 DFEAMN C[C@H](C1CC1)N(CCC#N)Cc1ccc(NS(C)(=O)=O)cc1 ZINC000071897157 526207118 /nfs/dbraw/zinc/20/71/18/526207118.db2.gz QCJDFSUPPMMGFI-CYBMUJFWSA-N 0 1 321.446 2.572 50 30 DFEAMN Cc1nc2c(s1)CCC[C@H]2CNC([O-])=[NH+]c1ccnn1C ZINC000328616597 398566262 /nfs/dbraw/zinc/56/62/62/398566262.db2.gz BVBCSJZUOHWPEM-JTQLQIEISA-N 0 1 305.407 2.631 50 30 DFEAMN 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