smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000019225052 518259359 /nfs/dbraw/zinc/25/93/59/518259359.db2.gz SRSZJCAJVDPURV-FQEVSTJZSA-N 0 3 387.524 1.304 50 30 GDEAHN C=CCNC(=O)N1CCO[C@H](CN(CCN(C)C)C(=O)c2ccc(C)cc2)C1 ZINC000034692287 518905187 /nfs/dbraw/zinc/90/51/87/518905187.db2.gz QQQVBOYHDKYBEY-LJQANCHMSA-N 0 3 388.512 1.595 50 30 GDEAHN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN([C@H]2CCOC2)CC1 ZINC000575415583 570306222 /nfs/dbraw/zinc/30/62/22/570306222.db2.gz BCZYUFQEVFDCQW-INIZCTEOSA-N 0 3 390.871 1.767 50 30 GDEAHN C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(C)cc3)NC(=O)N2)CC1 ZINC000051318432 570910582 /nfs/dbraw/zinc/91/05/82/570910582.db2.gz QPZINZZQITXQPI-IBGZPJMESA-N 0 3 384.480 1.580 50 30 GDEAHN C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c(NS(C)(=O)=O)c1 ZINC000033033128 518768557 /nfs/dbraw/zinc/76/85/57/518768557.db2.gz ZDWMSCFAAULPGX-UHFFFAOYSA-N 0 3 378.498 1.282 50 30 GDEAHN CC(C)OCCCNC(=O)C(C#N)C(=O)[C@H]1CSCN1C(=O)C1CCCC1 ZINC000101441682 570823569 /nfs/dbraw/zinc/82/35/69/570823569.db2.gz RUYDZIOQQBEQHI-HZPDHXFCSA-N 0 3 395.525 1.718 50 30 GDEAHN CC(C)OCCCNC(=O)C(C#N)C(=O)[C@@H]1CSCN1C(=O)C1CCCC1 ZINC000101441675 570823455 /nfs/dbraw/zinc/82/34/55/570823455.db2.gz RUYDZIOQQBEQHI-HOTGVXAUSA-N 0 3 395.525 1.718 50 30 GDEAHN COC(=O)CSc1nc(N2CCNCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000008990255 204295857 /nfs/dbraw/zinc/29/58/57/204295857.db2.gz INJCMADADWXLMZ-UHFFFAOYSA-N 0 3 376.482 1.479 50 30 GDEAHN CS(=O)(=O)N1CC[C@@H](CN2CCCN(Cc3ccc(C#N)cc3)CC2)C1 ZINC000225769407 206074293 /nfs/dbraw/zinc/07/42/93/206074293.db2.gz QLGVTJZUWUWIIZ-IBGZPJMESA-N 0 3 376.526 1.347 50 30 GDEAHN C=C(C)CN(C)Cc1ccc(OC)cc1OC[C@H](O)CN1CCN(C)CC1 ZINC000019607713 518589078 /nfs/dbraw/zinc/58/90/78/518589078.db2.gz KETOJLKCHPAXFF-LJQANCHMSA-N 0 3 377.529 1.690 50 30 GDEAHN C[C@@H](NC[C@@H](O)COc1ccc(C#N)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000009512766 203862537 /nfs/dbraw/zinc/86/25/37/203862537.db2.gz WMKYIPSIDLIBOP-CZUORRHYSA-N 0 3 375.450 1.296 50 30 GDEAHN Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(Cc2ccc(C#N)cc2)C1 ZINC000426433605 534689268 /nfs/dbraw/zinc/68/92/68/534689268.db2.gz ILSGWJXNSIJQJA-LJQANCHMSA-N 0 3 380.496 1.899 50 30 GDEAHN C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(CCN2CCCOCC2)CC1 ZINC000170599783 570857863 /nfs/dbraw/zinc/85/78/63/570857863.db2.gz CTQBFVVJAWHUGF-GOSISDBHSA-N 0 3 385.512 1.225 50 30 GDEAHN N#Cc1ccc(-c2ccc(C(=O)NCCN3CCC[C@H](C(N)=O)C3)cc2)cn1 ZINC000426428930 231220731 /nfs/dbraw/zinc/22/07/31/231220731.db2.gz SMNZWVQCPBEDAQ-SFHVURJKSA-N 0 3 377.448 1.547 50 30 GDEAHN N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](N2CC[NH2+]CC2)C(F)(F)F)c(Cl)c1 ZINC000241132890 206125770 /nfs/dbraw/zinc/12/57/70/206125770.db2.gz JMWPESKMIBKOMM-CYBMUJFWSA-N 0 3 396.822 1.326 50 30 GDEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 ZINC000102736041 526482452 /nfs/dbraw/zinc/48/24/52/526482452.db2.gz ORUSGRVUQCFYDA-HVESIFNPSA-N 0 3 383.452 1.795 50 30 GDEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 ZINC000102741767 526483765 /nfs/dbraw/zinc/48/37/65/526483765.db2.gz DYPBLOJFYAIWCM-HVESIFNPSA-N 0 3 383.452 1.795 50 30 GDEAHN O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1N=NC1CN2CCC1CC2 ZINC000004663726 527362614 /nfs/dbraw/zinc/36/26/14/527362614.db2.gz CLTLMDNFZLYZRT-DYTRJAOYSA-N 0 3 388.472 1.203 50 30 GDEAHN C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000023374886 570300294 /nfs/dbraw/zinc/30/02/94/570300294.db2.gz PYGWWPDRUUZFGA-FQEVSTJZSA-N 0 3 389.540 1.856 50 30 GDEAHN CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N ZINC000012421171 570672236 /nfs/dbraw/zinc/67/22/36/570672236.db2.gz QZULPRCVQKBEGC-UHFFFAOYSA-N 0 3 389.481 1.971 50 30 GDEAHN CCc1cc(CN(C)C(=O)[C@@H]2C[C@@H](NC(=O)c3cccc(C#N)c3)CN2)on1 ZINC000067847826 222162707 /nfs/dbraw/zinc/16/27/07/222162707.db2.gz GLYFVIGOMFYXIS-AEFFLSMTSA-N 0 3 381.436 1.228 50 30 GDEAHN C=CCN1CCN(C[C@]2(O)CCCN(Cc3cc(OC)ccc3F)C2=O)CC1 ZINC000067755382 518866124 /nfs/dbraw/zinc/86/61/24/518866124.db2.gz CBQPXYHPNOSZBE-OAQYLSRUSA-N 0 3 391.487 1.491 50 30 GDEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 ZINC000102741768 526482321 /nfs/dbraw/zinc/48/23/21/526482321.db2.gz DYPBLOJFYAIWCM-GROYHEBESA-N 0 3 383.452 1.795 50 30 GDEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 ZINC000013728819 527605822 /nfs/dbraw/zinc/60/58/22/527605822.db2.gz MYLVKYKSEDWSKZ-SFHVURJKSA-N 0 3 397.479 1.962 50 30 GDEAHN CCC12CN3CC(CN(C1)CC3)C2=NN=C1C2CN3CC1(CC)CN(C2)CC3 ZINC000252605683 571007131 /nfs/dbraw/zinc/00/71/31/571007131.db2.gz GLWGVQOEGIRZIJ-UHFFFAOYSA-N 0 3 384.572 1.098 50 30 GDEAHN C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(C)cc3)NC(=O)N2)CC1 ZINC000051318431 570910592 /nfs/dbraw/zinc/91/05/92/570910592.db2.gz QPZINZZQITXQPI-LJQANCHMSA-N 0 3 384.480 1.580 50 30 GDEAHN CCN1CCN(C2=NC3(CC[NH+](Cc4ccccc4)CC3)C(C#N)=C([O-])N2)CC1 ZINC000020673346 521672455 /nfs/dbraw/zinc/67/24/55/521672455.db2.gz GUCASFRTKWGJJR-IBGZPJMESA-N 0 3 394.523 1.284 50 30 GDEAHN CN1CCN(C[C@@H](O)COc2ccc(CN3CCC(C)(C#N)CC3)cc2)CC1 ZINC000095505395 523905325 /nfs/dbraw/zinc/90/53/25/523905325.db2.gz MWECURSVWKTNKS-HXUWFJFHSA-N 0 3 386.540 1.799 50 30 GDEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1 ZINC000102741614 527601807 /nfs/dbraw/zinc/60/18/07/527601807.db2.gz BQIBJORPIVWGSP-GHNGSUTGSA-N 0 3 397.479 1.805 50 30 GDEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1 ZINC000102752545 526483951 /nfs/dbraw/zinc/48/39/51/526483951.db2.gz LPGVJJZSJADNTG-HVESIFNPSA-N 0 3 383.452 1.795 50 30 GDEAHN N#Cc1ccc(C(=O)N[C@H]2CN[C@H](C(=O)NCCCc3ccccc3)C2)cc1 ZINC000067713851 205256488 /nfs/dbraw/zinc/25/64/88/205256488.db2.gz JFNXUJSRRZOJFR-UXHICEINSA-N 0 3 376.460 1.768 50 30 GDEAHN C=C(C)CN(C)Cc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000020915569 518588741 /nfs/dbraw/zinc/58/87/41/518588741.db2.gz VDAPGJIEYYSVDM-LJQANCHMSA-N 0 3 377.529 1.690 50 30 GDEAHN C=CCN(CC=C)Cc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000023374888 570300014 /nfs/dbraw/zinc/30/00/14/570300014.db2.gz PYGWWPDRUUZFGA-HXUWFJFHSA-N 0 3 389.540 1.856 50 30 GDEAHN CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1[N+](=O)[O-] ZINC000004170576 204030334 /nfs/dbraw/zinc/03/03/34/204030334.db2.gz SXSPEJYZSIPXJW-INIZCTEOSA-N 0 3 375.381 1.211 50 30 GDEAHN Cc1nn(CC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-] ZINC000047010628 205107769 /nfs/dbraw/zinc/10/77/69/205107769.db2.gz PPTVTZXMIJCPBQ-UHFFFAOYSA-N 0 3 384.440 1.870 50 30 GDEAHN N#Cc1cccc(-c2cccc(C(=O)NCCN3CCC[C@@H](C(N)=O)C3)c2)n1 ZINC000426396683 534799526 /nfs/dbraw/zinc/79/95/26/534799526.db2.gz WAKYKSBGEXLRCE-QGZVFWFLSA-N 0 3 377.448 1.547 50 30 GDEAHN CC(C)OCCCNC(=O)C(C#N)C(=O)[C@@H]1CSCN1C(=O)C1CCCC1 ZINC000101441678 570823478 /nfs/dbraw/zinc/82/34/78/570823478.db2.gz RUYDZIOQQBEQHI-CVEARBPZSA-N 0 3 395.525 1.718 50 30 GDEAHN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)CN2CCC[C@@H](C)C2)cc1 ZINC000229629896 570714976 /nfs/dbraw/zinc/71/49/76/570714976.db2.gz VGDVIJMZEXDXDX-CVEARBPZSA-N 0 3 377.510 1.448 50 30 GDEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)n1 ZINC000102739100 527219311 /nfs/dbraw/zinc/21/93/11/527219311.db2.gz GSWZCBVBFUVVSF-SELCWUDQSA-N 0 3 395.463 1.862 50 30 GDEAHN C=CCc1ccc(OC[C@H](O)CN2CCC(C(=O)N(C)C)CC2)c(OC)c1 ZINC000014200939 206246856 /nfs/dbraw/zinc/24/68/56/206246856.db2.gz RAUARYDAYQWJLB-GOSISDBHSA-N 0 3 376.497 1.964 50 30 GDEAHN N#Cc1cccnc1N1CCN(c2ncnc3sc4c(c32)CCNC4)CC1 ZINC000065408346 136163789 /nfs/dbraw/zinc/16/37/89/136163789.db2.gz HIXFMXCIOGZCOJ-UHFFFAOYSA-N 0 3 377.477 1.930 50 30 GDEAHN COc1ccc(F)c(CN2CCC[C@@](O)(CN3CCC(C#N)CC3)C2=O)c1 ZINC000067856433 524273545 /nfs/dbraw/zinc/27/35/45/524273545.db2.gz AAQHGNBWKGJQDL-HXUWFJFHSA-N 0 3 375.444 1.923 50 30 GDEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)n1 ZINC000102747959 527218280 /nfs/dbraw/zinc/21/82/80/527218280.db2.gz PVNGIQMFXWJCRO-SELCWUDQSA-N 0 3 395.463 1.862 50 30 GDEAHN COCCN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(C#N)cn2C)CC1 ZINC000096160897 208277821 /nfs/dbraw/zinc/27/78/21/208277821.db2.gz FJFIGYXLTQTWFO-IBGZPJMESA-N 0 3 388.512 1.876 50 30 GDEAHN C#CCNC(=O)[C@@H](C)N(CCN1CCN(c2cccc(C)c2)CC1)CC1CC1 ZINC000095456041 518282348 /nfs/dbraw/zinc/28/23/48/518282348.db2.gz STLNEUZLVWQQGM-HXUWFJFHSA-N 0 3 382.552 1.967 50 30 GDEAHN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)CN2CCC[C@@H](C)C2)cc1 ZINC000055403586 518288568 /nfs/dbraw/zinc/28/85/68/518288568.db2.gz VGDVIJMZEXDXDX-HZPDHXFCSA-N 0 3 377.510 1.448 50 30 GDEAHN CN(CCc1ccccn1)[C@@H]1CCN(Cc2cc(C#CCO)cs2)C[C@H]1O ZINC000012448750 570237748 /nfs/dbraw/zinc/23/77/48/570237748.db2.gz PWSRBFHSTNQKBB-NHCUHLMSSA-N 0 3 385.533 1.597 50 30 GDEAHN N#CCCN(CCN1CCOCC1)C[C@@H]1CN(Cc2ccccc2)CCCO1 ZINC000225678424 570602095 /nfs/dbraw/zinc/60/20/95/570602095.db2.gz BWAGMYHJAOEORZ-JOCHJYFZSA-N 0 3 386.540 1.825 50 30 GDEAHN CCN1CCN(C2=NC3(CC[NH+](Cc4ccccc4)CC3)C(C#N)=C([O-])N2)CC1 ZINC000020673344 521672079 /nfs/dbraw/zinc/67/20/79/521672079.db2.gz GUCASFRTKWGJJR-LJQANCHMSA-N 0 3 394.523 1.284 50 30 GDEAHN N#CCCN(CCN1CCOCC1)C[C@H]1CN(Cc2ccccc2)CCCO1 ZINC000225678399 570601800 /nfs/dbraw/zinc/60/18/00/570601800.db2.gz BWAGMYHJAOEORZ-QFIPXVFZSA-N 0 3 386.540 1.825 50 30 GDEAHN C=CCn1cc(C[N@H+]2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c(C)n1 ZINC000095530684 570996210 /nfs/dbraw/zinc/99/62/10/570996210.db2.gz DUOAOLUGWFJWRS-QUCCMNQESA-N 0 3 389.544 1.680 50 30 GDEAHN C=CCn1cc(C[N@@H+]2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c(C)n1 ZINC000095530684 570996213 /nfs/dbraw/zinc/99/62/13/570996213.db2.gz DUOAOLUGWFJWRS-QUCCMNQESA-N 0 3 389.544 1.680 50 30 GDEAHN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-] ZINC000001165819 206362558 /nfs/dbraw/zinc/36/25/58/206362558.db2.gz ZKIGVGLGVWTRIG-QGZVFWFLSA-N 0 3 389.408 1.602 50 30 GDEAHN CN1CCN([C@@H]2CCN(Cc3ccc(C#Cc4cncnc4)cc3)C[C@H]2O)CC1 ZINC000022851197 523917825 /nfs/dbraw/zinc/91/78/25/523917825.db2.gz BMPFLMYEMZGSAT-DHIUTWEWSA-N 0 3 391.519 1.059 50 30 GDEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 ZINC000013732681 526483935 /nfs/dbraw/zinc/48/39/35/526483935.db2.gz DFOJJSZRRHQFCU-KRWDZBQOSA-N 0 3 383.452 1.952 50 30 GDEAHN CC(C)OCCCNC(=O)C(C#N)C(=O)[C@H]1CSCN1C(=O)C1CCCC1 ZINC000101441680 570823711 /nfs/dbraw/zinc/82/37/11/570823711.db2.gz RUYDZIOQQBEQHI-JKSUJKDBSA-N 0 3 395.525 1.718 50 30 GDEAHN C=C(C)CN(C)Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012313950 518589788 /nfs/dbraw/zinc/58/97/88/518589788.db2.gz XDSJSKYSXHRABU-LJQANCHMSA-N 0 3 378.513 1.900 50 30 GDEAHN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN([C@@H]2CCOC2)CC1 ZINC000575415584 570306168 /nfs/dbraw/zinc/30/61/68/570306168.db2.gz BCZYUFQEVFDCQW-MRXNPFEDSA-N 0 3 390.871 1.767 50 30 GDEAHN CC(C)(O)C#Cc1ccc(CN2C[C@H](CO)[C@H](CN3CCOCC3)C2)s1 ZINC000091650825 570984655 /nfs/dbraw/zinc/98/46/55/570984655.db2.gz OVAAMMODSIRLQE-IAGOWNOFSA-N 0 3 378.538 1.243 50 30 GDEAHN CN1CC[C@@H](NC(=O)N2CCn3nc(C#N)cc3C2)[C@@H](Cc2ccccc2)C1 ZINC000426658495 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