smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[NH+](CCCNC(=O)CCCN2c3ccccc3Sc3ncccc3C2=O)CC1 ZINC000020993552 195263046 /nfs/dbraw/zinc/26/30/46/195263046.db2.gz FFVGLEOPCXTYSH-UHFFFAOYSA-N 1 1 453.612 2.727 10 0 JFAEMO CC[C@H](C)NC(=O)c1cnc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000033278278 524001881 /nfs/dbraw/zinc/00/18/81/524001881.db2.gz VZDVXMQGTHHHMD-SFHVURJKSA-N 1 1 459.616 2.746 10 0 JFAEMO CCCC[N@@H+](C)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759073 194395381 /nfs/dbraw/zinc/39/53/81/194395381.db2.gz YRZBIJNCRRGKIN-UHFFFAOYSA-N 1 1 458.422 2.758 10 0 JFAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21 ZINC000021943374 195339807 /nfs/dbraw/zinc/33/98/07/195339807.db2.gz ZTTDXBFLKHSXHN-LJQANCHMSA-N 1 1 453.518 2.811 10 0 JFAEMO COC(=O)c1c(OC[C@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CCN(C/C=C/c1ccco1)CC2 ZINC000012245200 521781915 /nfs/dbraw/zinc/78/19/15/521781915.db2.gz AFOLCZRHJLHLPV-QTWIXLPOSA-N 1 1 455.555 2.520 10 0 JFAEMO CCn1c(=O)c(N2CCC[C@@H](C(=O)NCCC[N@H+]3CCc4ccccc4C3)C2)nc2cccnc21 ZINC000033259460 523101873 /nfs/dbraw/zinc/10/18/73/523101873.db2.gz DXTGBMLBTJTRLH-JOCHJYFZSA-N 1 1 474.609 2.592 10 0 JFAEMO O=S(=O)(N[C@H]1Cc2ccccc2[C@@H]1N1CC[NH+](CCc2ccccn2)CC1)c1ccccc1 ZINC000022785548 527244534 /nfs/dbraw/zinc/24/45/34/527244534.db2.gz CSPQAOKASBARQE-UIOOFZCWSA-N 1 1 462.619 2.886 10 0 JFAEMO COc1cc2[nH+]c(N(C)CCCN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)nc(N)c2cc1OC ZINC000026568916 563029921 /nfs/dbraw/zinc/02/99/21/563029921.db2.gz OHZFFAMIBUNLJI-UHFFFAOYSA-N 1 1 499.568 2.854 10 0 JFAEMO CC(C)c1ccccc1OCC(=O)c1ccc2c(c1)N(CC(=O)N1CC[NH+](C)CC1)C(=O)CO2 ZINC000037519462 569792656 /nfs/dbraw/zinc/79/26/56/569792656.db2.gz AZIJRTBZXHFNOI-UHFFFAOYSA-N 1 1 465.550 2.571 10 0 JFAEMO O=S(=O)(N[C@@H]1Cc2ccccc2[C@H]1N1CC[NH+](CCc2ccccn2)CC1)c1ccccc1 ZINC000022785555 527239117 /nfs/dbraw/zinc/23/91/17/527239117.db2.gz CSPQAOKASBARQE-CLJLJLNGSA-N 1 1 462.619 2.886 10 0 JFAEMO CC[N@H+]1CCC[C@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831317 555533077 /nfs/dbraw/zinc/53/30/77/555533077.db2.gz FJEIWRGXSZUKTA-FQEVSTJZSA-N 1 1 476.556 2.765 10 0 JFAEMO COc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(S(=O)(=O)c2ccccc2)CC3)cc1 ZINC000034676829 569641539 /nfs/dbraw/zinc/64/15/39/569641539.db2.gz LNYLOBDGSZJCIO-UHFFFAOYSA-N 1 1 495.605 2.776 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@H+](C[C@@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000169680448 569870431 /nfs/dbraw/zinc/87/04/31/569870431.db2.gz BWJPINIIFBNMNC-VQTJNVASSA-N 1 1 452.592 2.528 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@@H+](C[C@@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000169680448 569870432 /nfs/dbraw/zinc/87/04/32/569870432.db2.gz BWJPINIIFBNMNC-VQTJNVASSA-N 1 1 452.592 2.528 10 0 JFAEMO Cn1ccnc1[C@@H]1CCCC[N@H+]1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000012098618 555905451 /nfs/dbraw/zinc/90/54/51/555905451.db2.gz OYIWPULWTPNQOI-VWLOTQADSA-N 1 1 480.657 2.678 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000034691314 569645915 /nfs/dbraw/zinc/64/59/15/569645915.db2.gz BWJPINIIFBNMNC-UXHICEINSA-N 1 1 452.592 2.528 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000034691314 569645916 /nfs/dbraw/zinc/64/59/16/569645916.db2.gz BWJPINIIFBNMNC-UXHICEINSA-N 1 1 452.592 2.528 10 0 JFAEMO O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@@H]12 ZINC000035893948 569722830 /nfs/dbraw/zinc/72/28/30/569722830.db2.gz UQRPPLMJXOEMOM-ZCYQVOJMSA-N 1 1 452.574 2.532 10 0 JFAEMO COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CC[N@H+](Cc1ccc3nsnc3c1)CC2 ZINC000020994358 195263088 /nfs/dbraw/zinc/26/30/88/195263088.db2.gz WHEMRSOPYVOLDX-UHFFFAOYSA-N 1 1 477.546 2.672 10 0 JFAEMO COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CC[N@@H+](Cc1ccc3nsnc3c1)CC2 ZINC000020994358 195263090 /nfs/dbraw/zinc/26/30/90/195263090.db2.gz WHEMRSOPYVOLDX-UHFFFAOYSA-N 1 1 477.546 2.672 10 0 JFAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 ZINC000014744367 521640091 /nfs/dbraw/zinc/64/00/91/521640091.db2.gz BHNGUZBFJLEQLW-HXUWFJFHSA-N 1 1 464.614 2.783 10 0 JFAEMO COCCNC(=O)CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014882236 523891521 /nfs/dbraw/zinc/89/15/21/523891521.db2.gz SAEZPKIBEGCQOE-UKILVPOCSA-N 1 1 483.632 2.776 10 0 JFAEMO COCCNC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014882236 523891524 /nfs/dbraw/zinc/89/15/24/523891524.db2.gz SAEZPKIBEGCQOE-UKILVPOCSA-N 1 1 483.632 2.776 10 0 JFAEMO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC[N@@H+](C)Cc3ccccc3)c21 ZINC000002456197 554222297 /nfs/dbraw/zinc/22/22/97/554222297.db2.gz SQWHFQXJXJRAHA-UHFFFAOYSA-N 1 1 466.401 2.768 10 0 JFAEMO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC[N@H+](C)Cc3ccccc3)c21 ZINC000002456197 554222300 /nfs/dbraw/zinc/22/23/00/554222300.db2.gz SQWHFQXJXJRAHA-UHFFFAOYSA-N 1 1 466.401 2.768 10 0 JFAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831316 555533185 /nfs/dbraw/zinc/53/31/85/555533185.db2.gz FJEIWRGXSZUKTA-HXUWFJFHSA-N 1 1 476.556 2.765 10 0 JFAEMO O=C1CN(CCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)[C@@H]2CSCN12 ZINC000020028405 555603748 /nfs/dbraw/zinc/60/37/48/555603748.db2.gz YMBTXTUDWLPOBV-QHCPKHFHSA-N 1 1 464.635 2.527 10 0 JFAEMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCNC(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000009407494 562956018 /nfs/dbraw/zinc/95/60/18/562956018.db2.gz JFLLTMCZVVFDJI-HDICACEKSA-N 1 1 453.587 2.831 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@@H+](C[C@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000034691313 569645847 /nfs/dbraw/zinc/64/58/47/569645847.db2.gz BWJPINIIFBNMNC-PMACEKPBSA-N 1 1 452.592 2.528 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@H+](C[C@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000034691313 569645846 /nfs/dbraw/zinc/64/58/46/569645846.db2.gz BWJPINIIFBNMNC-PMACEKPBSA-N 1 1 452.592 2.528 10 0 JFAEMO CCC(CC)[C@H](CNC(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C)[NH+]1CCOCC1 ZINC000012868607 195162373 /nfs/dbraw/zinc/16/23/73/195162373.db2.gz HRXRYEUCCJDTDT-GOTSBHOMSA-N 1 1 463.619 2.711 10 0 JFAEMO CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CC[NH+](C)CC4)n3)c(=O)oc21 ZINC000020617725 195189540 /nfs/dbraw/zinc/18/95/40/195189540.db2.gz BCRZALRLGCUAHY-UHFFFAOYSA-N 1 1 470.551 2.808 10 0 JFAEMO CC[N@H+]1CCC[C@H]1CNC(=O)CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21 ZINC000021943377 195339781 /nfs/dbraw/zinc/33/97/81/195339781.db2.gz ZTTDXBFLKHSXHN-IBGZPJMESA-N 1 1 453.518 2.811 10 0 JFAEMO CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)c1=O ZINC000014990779 519902195 /nfs/dbraw/zinc/90/21/95/519902195.db2.gz MCLSBGQBUFBSJJ-JOCHJYFZSA-N 1 1 458.562 2.651 10 0 JFAEMO CC[C@@H](C)NC(=O)c1cnc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000033278277 522223270 /nfs/dbraw/zinc/22/32/70/522223270.db2.gz VZDVXMQGTHHHMD-GOSISDBHSA-N 1 1 459.616 2.746 10 0 JFAEMO C[C@@H](CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000046140956 524580099 /nfs/dbraw/zinc/58/00/99/524580099.db2.gz JHENZIJTLGQARQ-SFHVURJKSA-N 1 1 450.004 2.821 10 0 JFAEMO Cc1ccccc1NC(=O)c1cnc(Nc2cc(N3CC[NH+](CCO)CC3)nc(C)n2)s1 ZINC000033359310 525265242 /nfs/dbraw/zinc/26/52/42/525265242.db2.gz AMOFUFYOLNJZBB-UHFFFAOYSA-N 1 1 453.572 2.660 10 0 JFAEMO C[C@@H]1CCCC[N@H+]1CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459321 554222996 /nfs/dbraw/zinc/22/29/96/554222996.db2.gz GQCSBIAKADJBHO-CQSZACIVSA-N 1 1 470.433 2.901 10 0 JFAEMO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020209279 563015899 /nfs/dbraw/zinc/01/58/99/563015899.db2.gz WIKGRKSLPFFUHE-UHFFFAOYSA-N 1 1 479.581 2.804 10 0 JFAEMO CCc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+]3CCOCC3)c3c2CCC3)cc1 ZINC000022908913 563017319 /nfs/dbraw/zinc/01/73/19/563017319.db2.gz JKYGFEOIRWVQCU-UHFFFAOYSA-N 1 1 456.612 2.748 10 0 JFAEMO CC1CCN(c2nc3c(c(N4CC[NH+](C)CC4)n2)CN(C(=O)Cc2cccs2)CC3)CC1 ZINC000034676686 569641544 /nfs/dbraw/zinc/64/15/44/569641544.db2.gz HSRHXVLQUVAWAE-UHFFFAOYSA-N 1 1 454.644 2.654 10 0 JFAEMO O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@H]12 ZINC000035893943 569722845 /nfs/dbraw/zinc/72/28/45/569722845.db2.gz UQRPPLMJXOEMOM-UKILVPOCSA-N 1 1 452.574 2.532 10 0 JFAEMO O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2N2CCN(c3ccc(F)cc3)C[C@H]12 ZINC000035893945 569722894 /nfs/dbraw/zinc/72/28/94/569722894.db2.gz UQRPPLMJXOEMOM-ILBGXUMGSA-N 1 1 452.574 2.532 10 0 JFAEMO C[C@H](CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000046140957 524302575 /nfs/dbraw/zinc/30/25/75/524302575.db2.gz JHENZIJTLGQARQ-GOSISDBHSA-N 1 1 450.004 2.821 10 0 JFAEMO COc1ccc(CC(=O)NC2CC[NH+](CC(=O)N3CCCc4ccccc43)CC2)cc1OC ZINC000004409778 562933356 /nfs/dbraw/zinc/93/33/56/562933356.db2.gz HMGOJSQXMUROGR-UHFFFAOYSA-N 1 1 451.567 2.806 10 0 JFAEMO COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000035911155 569726405 /nfs/dbraw/zinc/72/64/05/569726405.db2.gz TWONEHAOCCFTKH-JBRSBNLGSA-N 1 1 453.558 2.993 10 0 JFAEMO C[C@@H](CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1Cl)c1ccccc1 ZINC000046140934 524579477 /nfs/dbraw/zinc/57/94/77/524579477.db2.gz RKUYMSNEOCPEOZ-SFHVURJKSA-N 1 1 450.004 2.821 10 0 JFAEMO O=S(=O)(N[C@@H]1Cc2ccccc2[C@@H]1N1CC[NH+](CCc2ccccn2)CC1)c1ccccc1 ZINC000022785542 527239679 /nfs/dbraw/zinc/23/96/79/527239679.db2.gz CSPQAOKASBARQE-FTJBHMTQSA-N 1 1 462.619 2.886 10 0 JFAEMO CC(C)c1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)C[C@H](C)c2ccccc2)cc1 ZINC000015868941 556047710 /nfs/dbraw/zinc/04/77/10/556047710.db2.gz GNQXTNMCOKJUOQ-NRFANRHFSA-N 1 1 493.695 2.839 10 0 JFAEMO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1)NC1N=NC(=S)S1 ZINC000013796987 562993335 /nfs/dbraw/zinc/99/33/35/562993335.db2.gz ZKPIBBFZVZLIIO-IBGZPJMESA-N 1 1 482.635 2.904 10 0 JFAEMO CC1CCN(c2nc3c(c(N4CC[NH+](C)CC4)n2)CN(C(=O)c2ccc(F)cc2F)CC3)CC1 ZINC000034676688 569641637 /nfs/dbraw/zinc/64/16/37/569641637.db2.gz JYWVPLPGNRUHRY-UHFFFAOYSA-N 1 1 470.568 2.941 10 0 JFAEMO COc1cccc(CC(=O)N2CCc3nc(N4CCC(C)CC4)nc(N4CC[NH+](C)CC4)c3C2)c1 ZINC000034756422 569656547 /nfs/dbraw/zinc/65/65/47/569656547.db2.gz ZRWINBNVYKULAE-UHFFFAOYSA-N 1 1 478.641 2.601 10 0 JFAEMO CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H]2CC[N@@H+](Cc3ccccc3)C2)c1=O ZINC000014990781 519902015 /nfs/dbraw/zinc/90/20/15/519902015.db2.gz MCLSBGQBUFBSJJ-QFIPXVFZSA-N 1 1 458.562 2.651 10 0 JFAEMO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@H+](C3CCCCCC3)C2)nn1 ZINC000014995731 522330873 /nfs/dbraw/zinc/33/08/73/522330873.db2.gz JJJGBWUQPNKKRZ-UGKGYDQZSA-N 1 1 455.559 2.728 10 0 JFAEMO CCn1c(=O)c(N2CCC[C@H](C(=O)NCCC[N@H+]3CCc4ccccc4C3)C2)nc2cccnc21 ZINC000033259461 523101178 /nfs/dbraw/zinc/10/11/78/523101178.db2.gz DXTGBMLBTJTRLH-QFIPXVFZSA-N 1 1 474.609 2.592 10 0 JFAEMO COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CC[NH+](C(C)C)CC2)c1 ZINC000014983056 524520277 /nfs/dbraw/zinc/52/02/77/524520277.db2.gz OVIARYMIWNFVAP-UHFFFAOYSA-N 1 1 482.625 2.847 10 0 JFAEMO CC(C)(C)OC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1 ZINC000034677538 569641874 /nfs/dbraw/zinc/64/18/74/569641874.db2.gz LDLGYCYORDPZQP-GOSISDBHSA-N 1 1 450.967 2.874 10 0 JFAEMO CCOC(=O)/C(=C/NC(=S)Nc1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000103614789 569836658 /nfs/dbraw/zinc/83/66/58/569836658.db2.gz CUDPTOYOGDUILM-HEHNFIMWSA-N 1 1 452.580 2.764 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000169680449 569870550 /nfs/dbraw/zinc/87/05/50/569870550.db2.gz BWJPINIIFBNMNC-WOJBJXKFSA-N 1 1 452.592 2.528 10 0 JFAEMO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@@H](O)C(C)C)CCO2)cc(OC)c1OC ZINC000169680449 569870551 /nfs/dbraw/zinc/87/05/51/569870551.db2.gz BWJPINIIFBNMNC-WOJBJXKFSA-N 1 1 452.592 2.528 10 0 JFAEMO CC[N@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1c[nH]c3ccccc13)CC2 ZINC000014744368 521657157 /nfs/dbraw/zinc/65/71/57/521657157.db2.gz BHNGUZBFJLEQLW-FQEVSTJZSA-N 1 1 464.614 2.783 10 0 JFAEMO C[C@H](CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1Cl)c1ccccc1 ZINC000046140935 524303553 /nfs/dbraw/zinc/30/35/53/524303553.db2.gz RKUYMSNEOCPEOZ-GOSISDBHSA-N 1 1 450.004 2.821 10 0 JFAEMO O=C1CN(CCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)[C@H]2CSCN12 ZINC000020028406 555603851 /nfs/dbraw/zinc/60/38/51/555603851.db2.gz YMBTXTUDWLPOBV-HSZRJFAPSA-N 1 1 464.635 2.527 10 0 JFAEMO O=C(c1nn(Cc2ccccc2)c2c1C[N@H+](Cc1cccc3nccnc13)CC2)N1CCOCC1 ZINC000014541826 555832344 /nfs/dbraw/zinc/83/23/44/555832344.db2.gz QIURJLCDARDNSB-UHFFFAOYSA-N 1 1 468.561 2.905 10 0 JFAEMO O=C(c1nn(Cc2ccccc2)c2c1C[N@@H+](Cc1cccc3nccnc13)CC2)N1CCOCC1 ZINC000014541826 555832348 /nfs/dbraw/zinc/83/23/48/555832348.db2.gz QIURJLCDARDNSB-UHFFFAOYSA-N 1 1 468.561 2.905 10 0 JFAEMO O=C(NCCC[NH+]1CCOCC1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000020999773 563016496 /nfs/dbraw/zinc/01/64/96/563016496.db2.gz UBQUTUYIPROZFY-UHFFFAOYSA-N 1 1 458.566 2.757 10 0 JFAEMO 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