smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1 ZINC000005319358 204125390 /nfs/dbraw/zinc/12/53/90/204125390.db2.gz YBDCSKNFSXQMSN-AXPXABNXSA-N 0 1 376.460 0.853 50 10 GCCAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNCCCO)C2=O)cc1OC ZINC000006092035 570242364 /nfs/dbraw/zinc/24/23/64/570242364.db2.gz MTPAVFDOSQFLJQ-ACCUITESSA-N 0 1 377.397 0.181 50 10 GCCAMN COc1ccc(CN2C(=O)NC(=O)C(=CNCCN3CCOCC3)C2=O)cc1 ZINC000100793796 570447684 /nfs/dbraw/zinc/44/76/84/570447684.db2.gz WMXSWHJZHRPUFD-FOWTUZBSSA-N 0 1 388.424 0.079 50 10 GCCAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 ZINC000102694277 570857248 /nfs/dbraw/zinc/85/72/48/570857248.db2.gz IBNUFWRZDMAMBP-JFBXQDQPSA-N 0 1 375.406 0.932 50 10 GCCAMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=CNCCN1CCOCC1 ZINC000019994688 210311439 /nfs/dbraw/zinc/31/14/39/210311439.db2.gz GAFZXHCAXCVODJ-SDNWHVSQSA-N 0 1 394.884 0.893 50 10 GCCAMN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CNC(N)=O)C3)CC2)cc1 ZINC000072158503 136167297 /nfs/dbraw/zinc/16/72/97/136167297.db2.gz JRQPDHQWKQUJCM-MRXNPFEDSA-N 0 1 375.473 0.477 50 10 GCCAMN CC(C)NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594314 1199918309 /nfs/dbraw/zinc/91/83/09/1199918309.db2.gz QWYUKIXMYLTHLQ-SFHVURJKSA-N 0 1 375.517 0.682 50 10 GCCAMN CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594334 1199918368 /nfs/dbraw/zinc/91/83/68/1199918368.db2.gz ZQLTUUXLWYIQCI-IBGZPJMESA-N 0 1 389.544 0.930 50 10 GCCAMN COc1ccc(N2C(=O)C(=CNCCN3CCOCC3)C(=O)NC2=S)cc1 ZINC000020024748 210312453 /nfs/dbraw/zinc/31/24/53/210312453.db2.gz UODXZOINWMBHFD-NTCAYCPXSA-N 0 1 390.465 0.249 50 10 GCCAMN CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022734235 570541362 /nfs/dbraw/zinc/54/13/62/570541362.db2.gz GVJSLPOXJKLQGG-LJQANCHMSA-N 0 1 387.528 0.610 50 10 GCCAMN CC(C)OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)NC1=O ZINC000005825597 570794737 /nfs/dbraw/zinc/79/47/37/570794737.db2.gz CKDZRCMOEXRERP-OAHLLOKOSA-N 0 1 384.392 0.870 50 10 biogenic GCCAMN CC(C)S(=O)(=O)NCc1nnc2n1CC[N@H+](Cc1ccccc1O)CC2 ZINC000012028460 1199519588 /nfs/dbraw/zinc/51/95/88/1199519588.db2.gz JOLVDARNSZKJPI-UHFFFAOYSA-N 0 1 379.486 0.870 50 10 GCCAMN COc1ccc(CN2C(=O)NC(=O)C(=CNCCN3CCOCC3)C2=O)cc1 ZINC000020024896 210313429 /nfs/dbraw/zinc/31/34/29/210313429.db2.gz WMXSWHJZHRPUFD-VBKFSLOCSA-N 0 1 388.424 0.079 50 10 GCCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNCCN1CCOCC1 ZINC000019949215 570233172 /nfs/dbraw/zinc/23/31/72/570233172.db2.gz OZBHXPWVHRHXMT-VAWYXSNFSA-N 0 1 378.429 0.379 50 10 GCCAMN COc1ccccc1N1C(=O)C(=CNCCN2CCOCC2)C(=O)NC1=S ZINC000019995053 570234282 /nfs/dbraw/zinc/23/42/82/570234282.db2.gz ZCCOHQBNEOLNAA-OUKQBFOZSA-N 0 1 390.465 0.249 50 10 GCCAMN Cc1cc(=O)oc2c1ccc(O)c2CN1CCN(S(=O)(=O)N(C)C)CC1 ZINC000079479864 211156113 /nfs/dbraw/zinc/15/61/13/211156113.db2.gz LFRWBTLRSMKXDB-UHFFFAOYSA-N 0 1 381.454 0.731 50 10 biogenic GCCAMN O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000020332966 570252515 /nfs/dbraw/zinc/25/25/15/570252515.db2.gz XEZCKLOUAASXMC-RVDMUPIBSA-N 0 1 376.388 0.210 50 10 GCCAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 ZINC000102694273 570857270 /nfs/dbraw/zinc/85/72/70/570857270.db2.gz IBNUFWRZDMAMBP-ODUNQGDFSA-N 0 1 375.406 0.932 50 10 GCCAMN CCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594130 1199918390 /nfs/dbraw/zinc/91/83/90/1199918390.db2.gz SVVHOZROILAELG-SFHVURJKSA-N 0 1 375.517 0.684 50 10 GCCAMN CC(C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594339 221564535 /nfs/dbraw/zinc/56/45/35/221564535.db2.gz ZQLTUUXLWYIQCI-LJQANCHMSA-N 0 1 389.544 0.930 50 10 GCCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000020025766 570235418 /nfs/dbraw/zinc/23/54/18/570235418.db2.gz VWDFXQYFRFXFQG-SDNWHVSQSA-N 0 1 378.429 0.379 50 10 GCCAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 ZINC000020622909 570272878 /nfs/dbraw/zinc/27/28/78/570272878.db2.gz IBNUFWRZDMAMBP-LFGHMXSPSA-N 0 1 375.406 0.092 50 10 GCCAMN CC(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)NC1=O ZINC000005825600 570794850 /nfs/dbraw/zinc/79/48/50/570794850.db2.gz CKDZRCMOEXRERP-HNNXBMFYSA-N 0 1 384.392 0.870 50 10 biogenic GCCAMN COC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000001198652 530114495 /nfs/dbraw/zinc/11/44/95/530114495.db2.gz FDVBWUMJARASPQ-UHFFFAOYSA-N 0 1 383.154 0.750 50 10 GCCAMN COCCCN1C(=O)NC(=O)C(=CNCc2nc(-c3ccccc3)no2)C1=O ZINC000020622342 210354283 /nfs/dbraw/zinc/35/42/83/210354283.db2.gz HMTSIZRUPFRZKM-JLHYYAGUSA-N 0 1 385.380 0.825 50 10 GCCAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 ZINC000020622911 570272996 /nfs/dbraw/zinc/27/29/96/570272996.db2.gz IBNUFWRZDMAMBP-PCRWRXJSSA-N 0 1 375.406 0.092 50 10 GCCAMN COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCn4cnnn4)C3)CC2)cc1 ZINC000096879122 136187700 /nfs/dbraw/zinc/18/77/00/136187700.db2.gz OESQDSTXFDBCNH-SFHVURJKSA-N 0 1 399.499 0.885 50 10 GCCAMN CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1 ZINC000022735233 535786780 /nfs/dbraw/zinc/78/67/80/535786780.db2.gz AWZPCALNFCHPMQ-IBGZPJMESA-N 0 1 387.528 0.610 50 10 GCCAMN COc1ccc(N2C(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1 ZINC000020624031 570273231 /nfs/dbraw/zinc/27/32/31/570273231.db2.gz CXQAWUUYHIWDSL-SEEODLKFSA-N 0 1 393.446 0.227 50 10 GCCAMN CC(C)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022734459 570541421 /nfs/dbraw/zinc/54/14/21/570541421.db2.gz RTWQSQPKVCCYPD-LJQANCHMSA-N 0 1 387.528 0.608 50 10 GCCAMN COc1ccc(N2CCN([C@H]3CCCN(C(=O)CNC(N)=O)C3)CC2)cc1 ZINC000072158504 136167268 /nfs/dbraw/zinc/16/72/68/136167268.db2.gz JRQPDHQWKQUJCM-INIZCTEOSA-N 0 1 375.473 0.477 50 10 GCCAMN COc1ccc(CN2C(=O)NC(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000020624008 570273160 /nfs/dbraw/zinc/27/31/60/570273160.db2.gz OZJPVROGEVQSRO-ZBQKXELDSA-N 0 1 391.405 0.058 50 10 GCCAMN N#[N+]C=C([O-])CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000004898296 570359220 /nfs/dbraw/zinc/35/92/20/570359220.db2.gz GXTIBNUMZNOKKN-QGZVFWFLSA-N 0 1 376.372 0.880 50 10 GCCAMN COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(N)=O ZINC000000876906 570504180 /nfs/dbraw/zinc/50/41/80/570504180.db2.gz XOHJHLXXFBAQIE-QPEQYQDCSA-N 0 1 399.359 0.814 50 10 GCCAMN CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1 ZINC000009009781 1200303479 /nfs/dbraw/zinc/30/34/79/1200303479.db2.gz VKXWAMLSQMPKPN-UHFFFAOYSA-N 0 1 387.352 0.853 50 10 GCCAMN Cc1c2c(cc(=O)n1N1CC[NH+](C)CC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000669637759 570436853 /nfs/dbraw/zinc/43/68/53/570436853.db2.gz VNOKSMRTQHKADD-UHFFFAOYSA-O 0 1 397.484 0.347 50 10 GCCAMN O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000100756537 570440434 /nfs/dbraw/zinc/44/04/34/570440434.db2.gz GYBQVZGUACCGHY-DTQAZKPQSA-N 0 1 390.415 0.252 50 10 GCCAMN COc1ccc(CN2C(=O)NC(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000102706871 570857690 /nfs/dbraw/zinc/85/76/90/570857690.db2.gz OZJPVROGEVQSRO-QENILXLESA-N 0 1 391.405 0.898 50 10 GCCAMN COc1cccc(N2C(=O)C(=CNCCN3CCOCC3)C(=O)NC2=S)c1 ZINC000019948867 207173139 /nfs/dbraw/zinc/17/31/39/207173139.db2.gz WPCXJOPPTMHYNL-NTCAYCPXSA-N 0 1 390.465 0.249 50 10 GCCAMN O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNCCCN1CCOCC1 ZINC000020291901 207186201 /nfs/dbraw/zinc/18/62/01/207186201.db2.gz PHOWXJRZCFIDHM-FYWRMAATSA-N 0 1 380.514 0.758 50 10 GCCAMN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CCn4cnnn4)C3)CC2)cc1 ZINC000096879121 136187608 /nfs/dbraw/zinc/18/76/08/136187608.db2.gz OESQDSTXFDBCNH-GOSISDBHSA-N 0 1 399.499 0.885 50 10 GCCAMN COCCCN1C(=O)NC(=O)C(=CNCc2noc(-c3ccccc3)n2)C1=O ZINC000020623903 570273239 /nfs/dbraw/zinc/27/32/39/570273239.db2.gz VBRSZTKFDIHOHM-JLHYYAGUSA-N 0 1 385.380 0.825 50 10 GCCAMN COc1ccc(CN2C(=O)NC(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000102706873 570857700 /nfs/dbraw/zinc/85/77/00/570857700.db2.gz OZJPVROGEVQSRO-UGMNDJHYSA-N 0 1 391.405 0.898 50 10 GCCAMN CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1 ZINC000022735230 535787022 /nfs/dbraw/zinc/78/70/22/535787022.db2.gz AWZPCALNFCHPMQ-LJQANCHMSA-N 0 1 387.528 0.610 50 10 GCCAMN COc1ccc(N2C(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1 ZINC000102689983 536657134 /nfs/dbraw/zinc/65/71/34/536657134.db2.gz CXQAWUUYHIWDSL-AAIQCTMTSA-N 0 1 393.446 0.638 50 10 GCCAMN COc1ccc(N2C(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1 ZINC000102689988 536657762 /nfs/dbraw/zinc/65/77/62/536657762.db2.gz CXQAWUUYHIWDSL-GARZTLJTSA-N 0 1 393.446 0.638 50 10 GCCAMN O=C1NC(=S)N(c2ccccc2Cl)C(=O)C1=CNCCN1CCOCC1 ZINC000019998018 570234653 /nfs/dbraw/zinc/23/46/53/570234653.db2.gz OSBMQVAITOGYOB-VAWYXSNFSA-N 0 1 394.884 0.893 50 10 GCCAMN O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020267589 570250597 /nfs/dbraw/zinc/25/05/97/570250597.db2.gz XULDDNPPRYIACO-JQIJEIRASA-N 0 1 391.541 0.499 50 10 GCCAMN COc1ccc(N2C(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1 ZINC000020624028 570273183 /nfs/dbraw/zinc/27/31/83/570273183.db2.gz CXQAWUUYHIWDSL-XNFYSYIQSA-N 0 1 393.446 0.227 50 10 GCCAMN CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022734237 570541431 /nfs/dbraw/zinc/54/14/31/570541431.db2.gz GVJSLPOXJKLQGG-IBGZPJMESA-N 0 1 387.528 0.610 50 10 GCCAMN C[NH+](C)CCNC=C1C(=O)[N-]C(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000002408227 1199464752 /nfs/dbraw/zinc/46/47/52/1199464752.db2.gz GADBSVOTOUONQT-WQLSENKSSA-N 0 1 376.438 0.194 50 10 GCCAMN CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594134 1199918516 /nfs/dbraw/zinc/91/85/16/1199918516.db2.gz SVVHOZROILAELG-GOSISDBHSA-N 0 1 375.517 0.684 50 10 GCCAMN COc1ccc(CN2C(=O)NC(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000020624005 207209548 /nfs/dbraw/zinc/20/95/48/207209548.db2.gz OZJPVROGEVQSRO-ACLQVGRQSA-N 0 1 391.405 0.058 50 10 GCCAMN CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1 ZINC000065362491 570760152 /nfs/dbraw/zinc/76/01/52/570760152.db2.gz HBTKFZLDXHPNIH-QGZVFWFLSA-N 0 1 394.541 0.726 50 10 GCCAMN C[NH+](C)CCNC=C1C(=O)[N-]C(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000101124448 570815643 /nfs/dbraw/zinc/81/56/43/570815643.db2.gz GADBSVOTOUONQT-XYOKQWHBSA-N 0 1 376.438 0.194 50 10 GCCAMN COc1ccc2ccc(O)c(CN3CCN(C(=O)Cn4cnnn4)CC3)c2c1 ZINC000095464576 1199871517 /nfs/dbraw/zinc/87/15/17/1199871517.db2.gz DSIYDYWXSXSFOF-UHFFFAOYSA-N 0 1 382.424 0.885 50 10 GCCAMN CC(C)NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594319 1199918285 /nfs/dbraw/zinc/91/82/85/1199918285.db2.gz QWYUKIXMYLTHLQ-GOSISDBHSA-N 0 1 375.517 0.682 50 10 GCCAMN CN1CCN(NC=C2C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000001314976 206371933 /nfs/dbraw/zinc/37/19/33/206371933.db2.gz SMQAKOJLDDSSRM-GXDHUFHOSA-N 0 1 377.445 0.616 50 10 GCCAMN NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1 ZINC000020076689 207177022 /nfs/dbraw/zinc/17/70/22/207177022.db2.gz MNMNFAFKYMGCRJ-UHFFFAOYSA-N 0 1 387.352 0.886 50 10 GCCAMN O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000019949770 207173037 /nfs/dbraw/zinc/17/30/37/207173037.db2.gz GYBQVZGUACCGHY-SSZFMOIBSA-N 0 1 390.415 0.252 50 10 GCCAMN CC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1 ZINC000062027294 136156329 /nfs/dbraw/zinc/15/63/29/136156329.db2.gz DNHNREGGBZLQCM-UHFFFAOYSA-N 0 1 397.482 0.812 50 10 GCCAMN CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1 ZINC000065362492 570760302 /nfs/dbraw/zinc/76/03/02/570760302.db2.gz HBTKFZLDXHPNIH-KRWDZBQOSA-N 0 1 394.541 0.726 50 10 GCCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000019608041 207143159 /nfs/dbraw/zinc/14/31/59/207143159.db2.gz OETFHNANJWSMHS-SDNWHVSQSA-N 0 1 394.884 0.893 50 10 GCCAMN CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022734462 570541329 /nfs/dbraw/zinc/54/13/29/570541329.db2.gz RTWQSQPKVCCYPD-IBGZPJMESA-N 0 1 387.528 0.608 50 10 GCCAMN O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)N1CCOCC1 ZINC000009111540 570549997 /nfs/dbraw/zinc/54/99/97/570549997.db2.gz ABPFTXFSLCMJCH-UHFFFAOYSA-N 0 1 382.376 0.250 50 10 GCCAMN CN1CCN(c2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)CC1 ZINC000049740673 570665250 /nfs/dbraw/zinc/66/52/50/570665250.db2.gz WJDRZUQDUDOIKL-UHFFFAOYSA-N 0 1 394.541 0.726 50 10 GCCAMN