smiles
stringlengths 19
154
| value
bool 2
classes | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| scaffold
stringlengths 8
90
| mwt
float64 158
904
| clogp
float64 -1.98
9.33
| tpsa
float64 3.24
369
|
|---|---|---|---|---|---|---|---|
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1cccc2ccccc12 | false | SCB-45995618 | AVTQCLISYQTDGJ-RKZNWXTNSA-N | O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1cccc2ccccc12 | 364.215078 | 3.744 | 41.57 |
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1cccc2ccccc12 | false | SCB-63406754 | ZDGGIHYVFAXCLZ-LDLYASANSA-N | O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1cccc2ccccc12 | 360.183778 | 4.3582 | 45.48 |
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccccc1 | false | SCB-17435842 | MKDFWWSSCBFLQD-ADUSGHPRSA-N | O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccccc1 | 314.199428 | 2.5908 | 41.57 |
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-] | false | SCB-81530790 | IHFKUUHNHKRBIO-QKDCVEJESA-N | O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccccc1 | 389.114234 | 3.7666 | 88.62 |
COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2 | false | SCB-89419135 | CKJPETQDQGIHJS-UHFFFAOYSA-N | O=C(NCCN1CCc2ccccc2C1)c1ccccc1 | 384.204907 | 2.80892 | 60.03 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(Br)cc1)CC2 | true | SCB-11038406 | PCLRRDSRKSMPGP-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 480.104855 | 4.6516 | 61.8 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2 | true | SCB-24646089 | IGMYCJFCNUVBNZ-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 427.189592 | 3.76078 | 85.59 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(Cl)cc1)CC2 | true | SCB-65090899 | GLVQEUAFPSVVKQ-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 436.15537 | 4.5425 | 61.8 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(F)cc1)CC2 | true | SCB-88446886 | QMHQSKUJOYRTHB-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 420.184921 | 4.0282 | 61.8 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(I)c(OC)c1)CC2 | true | SCB-82275804 | JIOUQSMHLCSGTJ-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 558.101555 | 4.5023 | 71.03 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(I)cc1)CC2 | true | SCB-27344385 | RQSWCCACWBNPPO-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 528.090991 | 4.4937 | 61.8 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Br)c1)CC2 | true | SCB-75841422 | QYAUUWJPEUPHAT-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 480.104855 | 4.6516 | 61.8 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(C#N)c1)CC2 | true | SCB-21375232 | XFLGSSQRQNMLNA-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 427.189592 | 3.76078 | 85.59 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Cl)c1)CC2 | true | SCB-10488066 | DJIHVEIRASRGEQ-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 436.15537 | 4.5425 | 61.8 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1Br)CC2 | true | SCB-10547135 | AGUIOVNIFLIHLU-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 480.104855 | 4.6516 | 61.8 |
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1OC)CC2 | true | SCB-14466697 | PKBLQXOBPRBPQT-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 432.204907 | 3.8977 | 71.03 |
COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2 | true | SCB-10247452 | SAUWBVJOXSKPQX-UHFFFAOYSA-N | c1ccc(-c2cn(CCCCN3CCc4ccccc4C3)c3ccccc23)cc1 | 458.236956 | 6.3031 | 26.63 |
COc1cc2c(cc1OC)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2 | true | SCB-98139272 | CLAAZMXUBMWYHD-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 441.205242 | 4.06378 | 74.59 |
COc1ccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)cc1 | true | SCB-13225257 | QRRPJFYRWJVNBL-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 432.204907 | 3.8977 | 71.03 |
COc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)c1 | true | SCB-86505142 | QHGCDJHEAXDUFX-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 432.204907 | 3.8977 | 71.03 |
N#Cc1ccc(C(=O)NCc2ccccc2CN2CCc3cc(O)c(O)cc3C2)cc1 | true | SCB-64578514 | QEYMQXWYAIZBBS-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 413.173942 | 3.45778 | 96.59 |
O=C(NCc1ccccc1CN1CCc2cc(O)c(O)cc2C1)c1cccc(Br)c1 | true | SCB-11436803 | PTUSEMHIKWRSIP-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 466.089205 | 4.3486 | 72.8 |
N#Cc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(O)c(O)cc3C2)c1 | true | SCB-30982289 | WRUNDYWPHKJEIH-UHFFFAOYSA-N | O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1 | 413.173942 | 3.45778 | 96.59 |
COc1ccc(C)cc1C(=O)NCCN1C2C3C4CC5C6C4C2C6C1(O)C53 | false | SCB-98918522 | ZOAKYUHDXICZSY-UHFFFAOYSA-N | O=C(NCCN1C2C3C4CC5C6C4C2C6C1C53)c1ccccc1 | 366.194343 | 1.49392 | 61.8 |
Cc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1 | false | SCB-10858729 | DSHAQKQNBSNNEJ-UHFFFAOYSA-N | O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 463.177503 | 3.46892 | 77.13 |
Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1 | false | SCB-10803753 | OAUFPDQMACFAMN-UHFFFAOYSA-N | O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 463.177503 | 3.46892 | 77.13 |
O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | false | SCB-10658099 | XRHMVCVKZQLVNP-UHFFFAOYSA-N | O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 483.12288 | 3.8139 | 77.13 |
O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | true | SCB-80331663 | RCUUBRFHZZUGFH-UHFFFAOYSA-N | O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 449.161853 | 3.1605 | 77.13 |
O=c1[nH]c2cc(-c3ccc(Cl)cc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | false | SCB-89834702 | DMQPHRQAXQYLGW-UHFFFAOYSA-N | O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 483.12288 | 3.8139 | 77.13 |
O=c1[nH]c2cc(-c3ccccc3Cl)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | true | SCB-10459686 | FMDAKEXJKXHJKI-UHFFFAOYSA-N | O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 483.12288 | 3.8139 | 77.13 |
O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | true | SCB-80646741 | SZUAWSHWOGGCTK-UHFFFAOYSA-N | O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 373.130553 | 1.4935 | 77.13 |
Cc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1 | true | SCB-28584691 | BUGWHHJMDZILIY-UHFFFAOYSA-N | O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 463.177503 | 3.46892 | 77.13 |
O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | true | SCB-40692023 | QMMPFJGZOGDNHT-UHFFFAOYSA-N | O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1 | 483.12288 | 3.8139 | 77.13 |
COc1ccc2[nH]c(C)c(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1 | true | SCB-74073991 | YVYFBBDHUFSWDX-UHFFFAOYSA-N | c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1 | 376.178693 | 4.78282 | 70.42 |
COc1ccc2[nH]cc(CCNCc3ccc(-c4cnc5ccccc5c4)o3)c2c1 | false | SCB-60384016 | LDFDHYVHCWAUGE-UHFFFAOYSA-N | c1ccc2ncc(-c3ccc(CNCCc4c[nH]c5ccccc45)o3)cc2c1 | 397.179027 | 5.317 | 63.08 |
COc1cccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c12 | true | SCB-67684953 | CZLSEABFCZWLAR-UHFFFAOYSA-N | c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1 | 362.163043 | 4.4744 | 70.42 |
Oc1ccc(-c2ccc(CNCCc3c[nH]c4cc(F)ccc34)o2)cc1 | true | SCB-71226568 | MZAZKADMJHOUAD-UHFFFAOYSA-N | c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1 | 350.143056 | 4.6049 | 61.19 |
Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(F)cc34)o2)cc1 | true | SCB-69590248 | YKUHLXRZNYUNSP-UHFFFAOYSA-N | c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1 | 350.143056 | 4.6049 | 61.19 |
Oc1ccc(-c2ccc(CNCCc3c[nH]c4ncc(F)cc34)o2)cc1 | true | SCB-63901105 | VTRMFVAGEAFJTR-UHFFFAOYSA-N | c1ccc(-c2ccc(CNCCc3c[nH]c4ncccc34)o2)cc1 | 351.138305 | 3.9999 | 74.08 |
O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1 | false | SCB-12579727 | GJUWVTJJMMQPAO-UHFFFAOYSA-N | O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1 | 334.168128 | 3.2024 | 49.41 |
COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OCCc1ccccc1 | false | SCB-51109847 | QCBXRMVDVAHCPR-UHFFFAOYSA-N | c1ccc(CCOc2cccc(CCN3C4C5C6CC7C8C6C4C8C3C75)c2)cc1 | 429.230394 | 3.6197 | 41.93 |
Cc1ccnc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)c1 | false | SCB-16301423 | DQPPITADMDONIT-UHFFFAOYSA-N | O=C1NC(CCN2CCN(c3ccccn3)CC2)c2ccccc21 | 336.195011 | 2.38682 | 48.47 |
Cc1nc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)sc1C | false | SCB-11349296 | RTOJYNJWSUUREU-UHFFFAOYSA-N | O=C1NC(CCN2CCN(c3nccs3)CC2)c2ccccc21 | 356.167082 | 2.75674 | 48.47 |
COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12 | true | SCB-76005332 | RQZXKTXKVVCWAG-UHFFFAOYSA-N | O=S(=O)(c1cccc2ncccc12)n1cc(C2=CCNCC2)c2ccccc21 | 419.130363 | 3.8118 | 73.22 |
O=S(=O)(c1ccc2cccnc2c1)n1cc(C2=CCNCC2)c2cc(Cl)ccc21 | false | SCB-81202737 | MSWZLRLBKLDMKM-UHFFFAOYSA-N | O=S(=O)(c1ccc2cccnc2c1)n1cc(C2=CCNCC2)c2ccccc21 | 423.080825 | 4.4566 | 63.99 |
O=S(=O)(c1ccc2ncccc2c1)n1cc(C2=CCNCC2)c2ccccc21 | false | SCB-90926335 | FMHRYVOSEYAEHQ-UHFFFAOYSA-N | O=S(=O)(c1ccc2ncccc2c1)n1cc(C2=CCNCC2)c2ccccc21 | 389.119798 | 3.8032 | 63.99 |
O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21 | false | SCB-13836057 | WJCGMHIIDQGXLP-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccccc21 | 372.069926 | 3.9084 | 51.1 |
O=S(=O)(c1ccccc1F)n1cc(C2=CCNCC2)c2ccccc21 | false | SCB-17812942 | WIXPGFSAQJCJED-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccccc21 | 356.099477 | 3.3941 | 51.1 |
Cc1ccc(-c2cc(C(=O)NCCCCN3CCOCC3)n[nH]2)s1 | false | SCB-10330104 | LNYAFSUULCKJLV-UHFFFAOYSA-N | O=C(NCCCCN1CCOCC1)c1cc(-c2cccs2)[nH]n1 | 348.161997 | 2.28882 | 70.25 |
O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1 | true | SCB-64039663 | XLZXIDKEIKKBGP-UHFFFAOYSA-N | O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccccc2)CC1 | 470.164017 | 5.0063 | 31.72 |
O=C(/C=C/c1ccccc1)NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1 | true | SCB-36199680 | REVIOUORWMQFEZ-FMQUCBEESA-N | O=C(/C=C/c1ccccc1)NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1 | 467.293663 | 5.3935 | 35.58 |
O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | true | SCB-11389591 | SYEUZBHYJOPLBK-QGOAFFKASA-N | O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 487.23904 | 5.6568 | 35.58 |
O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | true | SCB-40494806 | DUIAUYDNVUUFBK-VHEBQXMUSA-N | O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 453.278013 | 5.0034 | 35.58 |
O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C1CCCCC1 | true | SCB-34622132 | BYOXBMSRXGFRQY-UHFFFAOYSA-N | O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1 | 467.270341 | 5.5237 | 35.58 |
O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccs1 | true | SCB-50727237 | CUKXVIBQJUBHRB-UHFFFAOYSA-N | O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1 | 467.179811 | 5.3187 | 35.58 |
N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1 | true | SCB-29541569 | WZJWRRMYYXEGFD-UHFFFAOYSA-N | c1ccc(N2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1 | 350.129824 | 4.01518 | 46.06 |
Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1 | true | SCB-40159040 | NCKUNUUYANLHKE-UHFFFAOYSA-N | c1ccc(C(c2ccccc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1 | 477.205025 | 6.3044 | 19.37 |
Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1 | false | SCB-41788093 | CCWCGSVNRVVPNM-UHFFFAOYSA-N | c1ccc(CCN2CCC(c3cc(-c4ccccc4)no3)CC2)cc1 | 380.165541 | 5.72552 | 29.27 |
Cc1c(C2CCN(CCc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1 | true | SCB-58554672 | GNGQVEIKYIVCPC-UHFFFAOYSA-N | c1ccc(CCN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1 | 379.181526 | 5.46062 | 31.92 |
Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1 | false | SCB-11299119 | QDMAKDIDFJTXEL-UHFFFAOYSA-N | c1ccc(CCN2CCC(c3cc(-c4ccccc4)on3)CC2)cc1 | 380.165541 | 5.72552 | 29.27 |
Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)[nH]n2)cc1 | true | SCB-81887966 | YCDXELFFFUYKMO-UHFFFAOYSA-N | c1ccc(CCN2CCC(c3cc(-c4ccccc4)n[nH]3)CC2)cc1 | 365.165875 | 5.1522 | 31.92 |
Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)no3)CC2)cc1 | true | SCB-47031178 | BKCOTBJYDGSUFC-UHFFFAOYSA-N | c1ccc(CN2CCC(c3cc(-c4ccccc4)no3)CC2)cc1 | 386.095269 | 6.028 | 29.27 |
Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1 | true | SCB-21411974 | IGAYGUGEWYBNRY-UHFFFAOYSA-N | c1ccc(CN2CCC(c3cc(-c4ccccc4)on3)CC2)cc1 | 386.095269 | 6.028 | 29.27 |
Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1 | true | SCB-46970049 | YATPAHDOUJPRNV-UHFFFAOYSA-N | c1ccc(CN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1 | 385.111253 | 5.7631 | 31.92 |
Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1 | true | SCB-36139769 | IUVSEUFHPNITEQ-UHFFFAOYSA-N | c1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1 | 405.185255 | 3.9811 | 37.83 |
Cc1cccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)c1 | false | SCB-10187183 | IPEQZSDWFQRQIF-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21 | 406.146347 | 3.14452 | 67.23 |
O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21 | false | SCB-27033993 | MUFITXOADYQFSV-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21 | 426.091725 | 3.4895 | 67.23 |
O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21 | false | SCB-74886470 | QNKGTIWNFNPEJL-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21 | 410.121275 | 2.9752 | 67.23 |
c1ccc2c(c1)CCC2CN1CCN(c2cccc3c2OCCO3)CC1 | true | SCB-66010605 | DGDISGPTQDNJPR-UHFFFAOYSA-N | c1ccc2c(c1)CCC2CN1CCN(c2cccc3c2OCCO3)CC1 | 350.199428 | 3.3098 | 24.94 |
O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2 | true | SCB-66338829 | JEYKHDMZDCZJFI-UHFFFAOYSA-N | O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2 | 454.15941 | 4.7009 | 48.47 |
c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2 | true | SCB-65733228 | KTLWNSMULUTOGN-UHFFFAOYSA-N | c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2 | 308.13472 | 4.6348 | 16.13 |
O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2 | true | SCB-17340899 | FPLHVKDUVQOWKV-UHFFFAOYSA-N | O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2 | 404.221226 | 3.579 | 61.61 |
c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2 | true | SCB-21193586 | QJPPEMXOOWNICQ-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2 | 336.183778 | 2.7472 | 24.94 |
NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1 | false | SCB-83863326 | WNUQCGWXPNGORO-NRFANRHFSA-N | c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1 | 401.177313 | 2.1601 | 75.87 |
N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1 | false | SCB-75793829 | VEYSGMPQWOSGTB-UHFFFAOYSA-N | c1ccc(N2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1 | 334.159375 | 3.50088 | 46.06 |
Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1 | false | SCB-73346521 | YBAWYTYNMZWMMJ-UHFFFAOYSA-N | c1ccc(CNCCc2c[nH]c3ccccc23)cc1 | 398.141754 | 4.9185 | 37.05 |
NC(=O)c1ccccc1OCCCN1CC=C(c2cn(Cc3ccccc3)c3ccccc23)CC1 | true | SCB-13506895 | FPGKBFKWSRCNIW-UHFFFAOYSA-N | C1=C(c2cn(Cc3ccccc3)c3ccccc23)CCN(CCCOc2ccccc2)C1 | 465.241627 | 5.3467 | 60.49 |
NC(=O)c1ccccc1OCCCN1CCC(c2cn(Cc3ccccc3)c3ccccc23)CC1 | true | SCB-59774697 | SJIGBFSVBCOEAP-UHFFFAOYSA-N | c1ccc(Cn2cc(C3CCN(CCCOc4ccccc4)CC3)c3ccccc32)cc1 | 467.257277 | 5.437 | 60.49 |
NC(=O)c1ccccc1OCCCNCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | true | SCB-93475621 | STHXBYBOTUFDBJ-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)n1cc(CCNCCCOc2ccccc2)c2ccccc21 | 477.172227 | 3.5784 | 103.42 |
NC(=O)c1ccccc1OCCCNCCc1cn(Cc2ccccc2)c2ccccc12 | true | SCB-73540012 | AXEPKFMEASEADG-UHFFFAOYSA-N | c1ccc(Cn2cc(CCNCCCOc3ccccc3)c3ccccc32)cc1 | 427.225977 | 4.3897 | 69.28 |
O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | true | SCB-62450636 | UPEDKGWAXYKNLY-UHFFFAOYSA-N | O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1 | 501.218305 | 5.5135 | 43.86 |
O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12 | false | SCB-87998318 | RSBRWYJAUXCERN-UHFFFAOYSA-N | O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12 | 320.152478 | 3.4897 | 61.96 |
O=C(CCCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12 | false | SCB-72057359 | UBBCYDDYWOHYNA-UHFFFAOYSA-N | O=C(CCCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12 | 334.168128 | 3.8798 | 61.96 |
OC12C3C4CC5C6C4C1C6C(C53)N2CC1CCCCC1 | false | SCB-63483333 | RRBNCHNWWUXYEM-UHFFFAOYSA-N | C1CCC(CN2C3C4C5CC6C7C5C3C7C2C64)CC1 | 271.193614 | 2.3272 | 23.47 |
O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3cc(F)ccc32)CC1 | true | SCB-58815571 | KOTITFQGTVUMBT-UHFFFAOYSA-N | O=C1c2ccccc2CCCN1CCN1CCC(n2cnc3ccccc32)CC1 | 422.211804 | 3.6065 | 61.6 |