Search is not available for this dataset
SMILES
stringlengths 42
229
| ROWNUM
int64 1
2.44M
| id
stringlengths 12
12
| inchikey
stringlengths 27
27
| smiles
stringlengths 42
229
| scaffold
stringlengths 16
157
| mwt
float64 322
1.49k
| clogp
float64 -1.47
17
| tpsa
float64 32.3
357
| is_train
bool 2
classes | is_test
bool 2
classes | is_validation
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccn([C@H](C)CC(=O)N2CC[C@@H](c3cccc(-c4ccc([C@@H]5CCC(=O)N5)cc4)c3)[C@H]2C(=O)NC[3H])n1 | 2,442,107 | SCB-47367756 | BQSBSNMSTWPDGV-UHWDPPFOSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc([C@@H]4CCC(=O)N4)cc3)c2)CCN1C(=O)C[C@@H](C)n1ccc(C)n1 | O=C1CC[C@@H](c2ccc(-c3cccc([C@@H]4CCN(C(=O)CCn5cccn5)C4)c3)cc2)N1 | 515.282214 | 3.89142 | 96.33 | false | false | true |
Cc1ccn([C@H](C)CC(=O)N2CC[C@@H](c3cccc(-c4ccc(C5(CO)CC5)cc4)c3)[C@H]2C(=O)NC[3H])n1 | 2,442,109 | SCB-82792013 | ZMBHXKSQTXRXPB-QQULLWMDSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C4(CO)CC4)cc3)c2)CCN1C(=O)C[C@@H](C)n1ccc(C)n1 | O=C(CCn1cccn1)N1CC[C@@H](c2cccc(-c3ccc(C4CC4)cc3)c2)C1 | 502.286965 | 3.96422 | 87.46 | false | false | true |
Cc1ccn([C@H](C)CC(=O)N2CC[C@@H](c3cccc(-c4ccc5nnn(C)c5c4)c3)[C@H]2C(=O)NC[3H])n1 | 2,442,115 | SCB-48803761 | YDXSYCWUDLHCHO-SWLGTIBNSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4nnn(C)c4c3)c2)CCN1C(=O)C[C@@H](C)n1ccc(C)n1 | O=C(CCn1cccn1)N1CC[C@@H](c2cccc(-c3ccc4nn[nH]c4c3)c2)C1 | 487.262147 | 3.22202 | 97.94 | false | false | true |
Cc1ccn([C@H](C)CC(=O)N2CC[C@@H](c3cccc(-c4ccc(C5CC(=O)C5)cc4)c3)[C@H]2C(=O)NC[3H])n1 | 2,442,116 | SCB-63017177 | QNOQOIJKJHUIOO-RCIGDTJESA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C4CC(=O)C4)cc3)c2)CCN1C(=O)C[C@@H](C)n1ccc(C)n1 | O=C1CC(c2ccc(-c3cccc([C@@H]4CCN(C(=O)CCn5cccn5)C4)c3)cc2)C1 | 500.271315 | 4.38682 | 84.3 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc(Oc4ccccc4)cc3)c2)CCN1S(=O)(=O)c1nnc[nH]1 | 2,442,139 | SCB-94049775 | WJYOBZOEGMRCFB-WLPYPEIYSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(Oc4ccccc4)cc3)c2)CCN1S(=O)(=O)c1nnc[nH]1 | O=S(=O)(c1nnc[nH]1)N1CC[C@@H](c2cccc(-c3ccc(Oc4ccccc4)cc3)c2)C1 | 505.17095 | 3.5568 | 117.28 | false | false | true |
Cc1nc2ccc(C(=O)N3CC[C@H](c4cccc(-c5cccc6c5OCCCO6)c4)[C@@H]3C(=O)NC[3H])cc2n1C | 2,442,159 | SCB-20169603 | PPHMDNAFZOIYLR-NYTJOGKXSA-N | [3H]CNC(=O)[C@H]1[C@@H](c2cccc(-c3cccc4c3OCCCO4)c2)CCN1C(=O)c1ccc2nc(C)n(C)c2c1 | O=C(c1ccc2nc[nH]c2c1)N1CC[C@H](c2cccc(-c3cccc4c3OCCCO4)c2)C1 | 526.25058 | 4.45432 | 85.69 | false | false | true |
Cc1nc2ccc(C(=O)N3CC[C@H](c4cccc(-c5ccc([C@@H]6CCC(=O)N6)cc5)c4)[C@@H]3C(=O)NC[3H])cc2n1C | 2,442,161 | SCB-23219068 | LMLZCHGNCQOQKC-CUGBDGJESA-N | [3H]CNC(=O)[C@H]1[C@@H](c2cccc(-c3ccc([C@@H]4CCC(=O)N4)cc3)c2)CCN1C(=O)c1ccc2nc(C)n(C)c2c1 | O=C1CC[C@@H](c2ccc(-c3cccc([C@H]4CCN(C(=O)c5ccc6nc[nH]c6c5)C4)c3)cc2)N1 | 537.266564 | 4.24412 | 96.33 | false | false | true |
Cc1nc2ccc(C(=O)N3CC[C@H](c4cccc(-c5ccc6c(c5)CCOC6)c4)[C@@H]3C(=O)NC[3H])cc2n1C | 2,442,169 | SCB-35965871 | IBPKXMCVCFRNML-SDCLNHIFSA-N | [3H]CNC(=O)[C@H]1[C@@H](c2cccc(-c3ccc4c(c3)CCOC4)c2)CCN1C(=O)c1ccc2nc(C)n(C)c2c1 | O=C(c1ccc2nc[nH]c2c1)N1CC[C@H](c2cccc(-c3ccc4c(c3)CCOC4)c2)C1 | 510.255665 | 4.36572 | 76.46 | false | false | true |
Cn1nnc2ccc(-c3ccc(O[C@H]4C[C@@H](C(=O)NC[3H])N(C(=O)[C@@H]5CCC(=O)c6cccn65)C4)cc3)cc21 | 2,442,173 | SCB-68037359 | BJTCVLKJHLJHQE-YUGVCLBESA-N | [3H]CNC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccc4nnn(C)c4c3)cc2)CN1C(=O)[C@@H]1CCC(=O)c2cccn21 | O=C1CC[C@@H](C(=O)N2CC[C@H](Oc3ccc(-c4ccc5nn[nH]c5c4)cc3)C2)n2cccc21 | 514.225428 | 2.7489 | 111.35 | false | false | true |
O=C1CC(c2ccc(-c3ccc(O[C@H]4C[C@@H](C(=O)NC[3H])N(C(=O)[C@@H]5CCC(=O)c6cccn65)C4)cc3)cc2)C1 | 2,442,176 | SCB-74803656 | ZSXMCZPJHWZRHM-KPQZJQPNSA-N | [3H]CNC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccc(C4CC(=O)C4)cc3)cc2)CN1C(=O)[C@@H]1CCC(=O)c2cccn21 | O=C1CC(c2ccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H]5CCC(=O)c6cccn65)C4)cc3)cc2)C1 | 527.234595 | 3.9137 | 97.71 | false | false | true |
Cc1nc(CC2CC2)oc1C(=O)N1CC[C@@H](c2cccc(-c3ccc(C4(N)CCCC4)cc3)c2)[C@H]1C(=O)NC[3H] | 2,442,200 | SCB-11493846 | PTDQRTPGOFKCLV-QSKCSOJMSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C4(N)CCCC4)cc3)c2)CCN1C(=O)c1oc(CC2CC2)nc1C | O=C(c1cnc(CC2CC2)o1)N1CC[C@@H](c2cccc(-c3ccc(C4CCCC4)cc3)c2)C1 | 528.302615 | 5.07482 | 101.46 | false | false | true |
Cc1nc(CC2CC2)oc1C(=O)N1CC[C@@H](c2cccc(-c3ccc4ccc(=O)[nH]c4c3)c2)[C@H]1C(=O)NC[3H] | 2,442,201 | SCB-72969455 | UOJCRAIUBTUROG-MHKWLWRQSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4ccc(=O)[nH]c4c3)c2)CCN1C(=O)c1oc(CC2CC2)nc1C | O=C(c1cnc(CC2CC2)o1)N1CC[C@@H](c2cccc(-c3ccc4ccc(=O)[nH]c4c3)c2)C1 | 512.23493 | 4.18832 | 108.3 | false | false | true |
Cc1nc(CC2CC2)oc1C(=O)N1CC[C@@H](c2cccc(-c3ccnc(N(C)C)c3)c2)[C@H]1C(=O)NC[3H] | 2,442,202 | SCB-93757320 | LCHMKAHFEPXIDQ-MNHBXOJLSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccnc(N(C)C)c3)c2)CCN1C(=O)c1oc(CC2CC2)nc1C | O=C(c1cnc(CC2CC2)o1)N1CC[C@@H](c2cccc(-c3ccncc3)c2)C1 | 489.266564 | 3.80782 | 91.57 | false | false | true |
COC(=O)c1ccc(-c2cccc([C@@H]3CCN(C(=O)c4oc(CC5CC5)nc4C)[C@@H]3C(=O)NC[3H])c2)o1 | 2,442,209 | SCB-68657506 | VGMXFOMDICGEQO-VBVNSCOOSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C(=O)OC)o3)c2)CCN1C(=O)c1oc(CC2CC2)nc1C | O=C(c1cnc(CC2CC2)o1)N1CC[C@@H](c2cccc(-c3ccco3)c2)C1 | 493.21386 | 3.72642 | 114.88 | false | false | true |
COc1cccc2cc(CN3CC[C@@H](c4cccc(-c5ccc(C6(N)CCCC6)cc5)c4)[C@@H]3C(=O)NC[3H])oc12 | 2,442,216 | SCB-10281684 | VTRFJJZIBZTZPH-HKEHLKRZSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccc(C4(N)CCCC4)cc3)c2)CCN1Cc1cc2cccc(OC)c2o1 | c1cc(-c2ccc(C3CCCC3)cc2)cc([C@@H]2CCN(Cc3cc4ccccc4o3)C2)c1 | 525.291716 | 5.9405 | 80.73 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3ccc(Oc4ccccc4)cc3)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2ccc(Oc3ccccc3)cc2)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,222 | SCB-12934352 | WGQPIEOISWQHSB-VSOKILQXSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccc(Oc4ccccc4)cc3)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1ccc(Oc2ccccc2)cc1 | c1ccc(Oc2ccc(-c3[nH]ncc3CN3CC[C@@H](c4ccccc4)C3)cc2)cc1.c1ccc(Oc2ccc(-c3cccc([C@@H]4CCN(Cc5cn[nH]c5)C4)c3)cc2)cc1 | 1,096.347877 | 11.82104 | 140.5 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3cnc4ccnn4c3)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2cnc3ccnn3c2)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,226 | SCB-76752030 | AWLAQISJBMLQPU-MWWCPZBESA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3cnc4ccnn4c3)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1cnc2ccnn2c1 | c1cc(-c2cnc3ccnn3c2)cc([C@@H]2CCN(Cc3cn[nH]c3)C2)c1.c1ccc([C@@H]2CCN(Cc3cn[nH]c3-c3cnc4ccnn4c3)C2)cc1 | 994.298241 | 6.32184 | 182.42 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3ccnn3C)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2ccnn2C)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,228 | SCB-45784525 | XYNWNPHHJCAEJB-HAVZUHLOSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccnn3C)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1ccnn1C | c1cc(-c2ccn[nH]2)cc([C@@H]2CCN(Cc3cn[nH]c3)C2)c1.c1ccc([C@@H]2CCN(Cc3cn[nH]c3-c3ccn[nH]3)C2)cc1 | 920.307743 | 5.70344 | 157.68 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(C=CC3CCCCC3)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(C=CC2CCCCC2)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,230 | SCB-20455662 | UPXZUCDFMZLFLK-LSXVBKBESA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(C=CC3CCCCC3)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1C=CC1CCCCC1 | C(=CC1CCCCC1)c1[nH]ncc1CN1CC[C@@H](c2ccccc2)C1.C(=CC1CCCCC1)c1cccc([C@@H]2CCN(Cc3cn[nH]c3)C2)c1 | 976.420648 | 10.08944 | 122.04 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3ccc4c(c3)COC(=O)N4)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2ccc3c(c2)COC(=O)N3)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,236 | SCB-10039722 | JWDQEHXSQANWHS-QJIULVLASA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccc4c(c3)COC(=O)N4)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1ccc2c(c1)COC(=O)N2 | O=C1Nc2ccc(-c3[nH]ncc3CN3CC[C@@H](c4ccccc4)C3)cc2CO1.O=C1Nc2ccc(-c3cccc([C@@H]4CCN(Cc5cn[nH]c5)C4)c3)cc2CO1 | 1,054.296904 | 8.36064 | 198.7 | false | false | true |
NC1(c2ccc(-c3cccc([C@@H]4CCN(Cc5ccc(-c6nn[nH]n6)cc5)[C@H]4C(=O)NC[3H])c3)cc2)CCCC1 | 2,442,255 | SCB-20072018 | MLFMOFXHGLFGQH-CQAGIJMNSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccc(C4(N)CCCC4)cc3)c2)CCN1Cc1ccc(-c2nn[nH]n2)cc1 | c1cc(-c2ccc(C3CCCC3)cc2)cc([C@@H]2CCN(Cc3ccc(-c4nn[nH]n4)cc3)C2)c1 | 523.298533 | 4.3658 | 112.82 | false | false | true |
CN(C)c1cc(-c2cccc([C@@H]3CCN(Cc4ccc(-c5nn[nH]n5)cc4)[C@H]3C(=O)NC[3H])c2)ccn1 | 2,442,257 | SCB-84444672 | OOFWNVAFHGBASG-WEZIAQLJSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccnc(N(C)C)c3)c2)CCN1Cc1ccc(-c2nn[nH]n2)cc1 | c1cc(-c2ccncc2)cc([C@@H]2CCN(Cc3ccc(-c4nn[nH]n4)cc3)C2)c1 | 484.262482 | 3.0988 | 102.93 | false | false | true |
Cn1nnc2ccc(-c3cccc([C@@H]4CCN(Cc5ccc(-c6nn[nH]n6)cc5)[C@H]4C(=O)NC[3H])c3)cc21 | 2,442,260 | SCB-10462340 | ADRXJDXELGRBJR-OTAFZLCOSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccc4nnn(C)c4c3)c2)CCN1Cc1ccc(-c2nn[nH]n2)cc1 | c1cc(-c2ccc3nn[nH]c3c2)cc([C@@H]2CCN(Cc3ccc(-c4nn[nH]n4)cc3)C2)c1 | 495.242081 | 2.9195 | 117.51 | false | false | true |
CCOc1cccc(CC(=O)N2C[C@@H](OCc3cccc(-c4ccnc(N(C)C)c4)c3)C[C@@H]2C(=O)NC[3H])n1 | 2,442,266 | SCB-30323417 | BILRHIQPYWCBRA-KRIZQVRBSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccnc(N(C)C)c3)c2)CN1C(=O)Cc1cccc(OCC)n1 | O=C(Cc1ccccn1)N1CC[C@H](OCc2cccc(-c3ccncc3)c2)C1 | 519.277129 | 3.0831 | 96.89 | false | false | true |
Cn1nccc1-c1cccc(CO[C@H]2C[C@H](C(=O)NC[3H])N(C(=O)[C@H]3C[C@]34CCOC(C)(C)C4)C2)c1 | 2,442,277 | SCB-12954207 | XFALMXBPFDAHRV-ONVWARSPSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccnn3C)c2)CN1C(=O)[C@H]1C[C@]12CCOC(C)(C)C2 | O=C([C@H]1CC12CCOCC2)N1CC[C@H](OCc2cccc(-c3ccn[nH]3)c2)C1 | 482.28188 | 2.9145 | 85.69 | false | false | true |
CC1(C)C[C@]2(CCO1)C[C@@H]2C(=O)N1C[C@@H](OCc2cccc(-c3cccc(Cn4cccn4)c3)c2)C[C@@H]1C(=O)NC[3H] | 2,442,282 | SCB-31033019 | ZLLXNSAYCHNUCK-JFUHNFJESA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3cccc(Cn4cccn4)c3)c2)CN1C(=O)[C@H]1C[C@]12CCOC(C)(C)C2 | O=C([C@H]1CC12CCOCC2)N1CC[C@H](OCc2cccc(-c3cccc(Cn4cccn4)c3)c2)C1 | 558.31318 | 4.4258 | 85.69 | false | false | true |
CC1(C)C[C@]2(CCO1)C[C@@H]2C(=O)N1C[C@@H](OCc2cccc(-c3ccc4c(c3)CCOC4)c2)C[C@@H]1C(=O)NC[3H] | 2,442,286 | SCB-53620767 | IGSZNMDRBAWXGR-CYGWAVRJSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccc4c(c3)CCOC4)c2)CN1C(=O)[C@H]1C[C@]12CCOC(C)(C)C2 | O=C([C@H]1CC12CCOCC2)N1CC[C@H](OCc2cccc(-c3ccc4c(c3)CCOC4)c2)C1 | 534.301947 | 4.2537 | 77.1 | false | false | true |
Cc1cc2cc(-c3cccc(CO[C@H]4C[C@H](C(=O)NC[3H])N(C(=O)c5ccc6nc(C)n(C)c6c5)C4)c3)ccc2[nH]1 | 2,442,290 | SCB-91461809 | WWYAJTRRSMKTQD-YCOGUNSFSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccc4[nH]c(C)cc4c3)c2)CN1C(=O)c1ccc2nc(C)n(C)c2c1 | O=C(c1ccc2nc[nH]c2c1)N1CC[C@H](OCc2cccc(-c3ccc4[nH]ccc4c3)c2)C1 | 537.266564 | 4.88434 | 92.25 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc4ccc(=O)[nH]c4c3)c2)CCN1Cc1cccc(-c2nn[nH]n2)c1 | 2,442,321 | SCB-51539159 | DUSYSPCZBYFULP-HZAOLYDDSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4ccc(=O)[nH]c4c3)c2)CCN1Cc1cccc(-c2nn[nH]n2)c1 | O=c1ccc2ccc(-c3cccc([C@@H]4CCN(Cc5cccc(-c6nn[nH]n6)c5)C4)c3)cc2[nH]1 | 507.230847 | 3.4793 | 119.66 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc4c(c3)CCOC4)c2)CCN1Cc1cccc(-c2nn[nH]n2)c1 | 2,442,328 | SCB-83737077 | QQVGDCSSGTYZPS-UADSRWHSSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4c(c3)CCOC4)c2)CCN1Cc1cccc(-c2nn[nH]n2)c1 | c1cc(CN2CC[C@@H](c3cccc(-c4ccc5c(c4)CCOC5)c3)C2)cc(-c2nn[nH]n2)c1 | 496.251248 | 3.7105 | 96.03 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3cnn(-c4ccncc4)c3)c2)CCN1Cc1cc(-n2ccnc2)cs1 | 2,442,335 | SCB-96884913 | CSJFQBUGNCREEL-UADSRWHSSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3cnn(-c4ccncc4)c3)c2)CCN1Cc1cc(-n2ccnc2)cs1 | c1cc(-c2cnn(-c3ccncc3)c2)cc([C@@H]2CCN(Cc3cc(-n4ccnc4)cs3)C2)c1 | 511.208004 | 4.2856 | 80.87 | false | false | true |
O=C1CC(c2ccc(-c3cccc([C@@H]4CCN(Cc5cc(-n6ccnc6)cs5)[C@@H]4C(=O)NC[3H])c3)cc2)C1 | 2,442,336 | SCB-19776149 | HGEHWWYIOZVAJY-AFBLHWDNSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C4CC(=O)C4)cc3)c2)CCN1Cc1cc(-n2ccnc2)cs1 | O=C1CC(c2ccc(-c3cccc([C@@H]4CCN(Cc5cc(-n6ccnc6)cs5)C4)c3)cc2)C1 | 512.217171 | 5.1514 | 67.23 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3cnc4occc4c3)c2)CCN1Cc1cc(-n2ccnc2)cs1 | 2,442,338 | SCB-39706845 | XDKNKTCRBBBCFN-HXHOXKRFSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3cnc4occc4c3)c2)CCN1Cc1cc(-n2ccnc2)cs1 | c1cc(-c2cnc3occc3c2)cc([C@@H]2CCN(Cc3cc(-n4ccnc4)cs3)C2)c1 | 485.18112 | 4.8461 | 76.19 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc(Oc4ccccc4)cc3)c2)CCN1Cc1ccc(-n2ccnc2)cc1 | 2,442,347 | SCB-62418884 | RBVZTTOCSOWWEU-VMDCVUHISA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(Oc4ccccc4)cc3)c2)CCN1Cc1ccc(-n2ccnc2)cc1 | c1ccc(Oc2ccc(-c3cccc([C@@H]4CCN(Cc5ccc(-n6ccnc6)cc5)C4)c3)cc2)cc1 | 530.260751 | 6.4357 | 59.39 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc4ccc(=O)[nH]c4c3)c2)CCN1Cc1ccc(-n2ccnc2)cc1 | 2,442,350 | SCB-51207024 | DNNMVAILPXRJAD-XCYACRRUSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4ccc(=O)[nH]c4c3)c2)CCN1Cc1ccc(-n2ccnc2)cc1 | O=c1ccc2ccc(-c3cccc([C@@H]4CCN(Cc5ccc(-n6ccnc6)cc5)C4)c3)cc2[nH]1 | 505.240349 | 4.4849 | 83.02 | false | false | true |
CN(C)c1cc(-c2cccc([C@@H]3CCN(Cc4ccc(-n5ccnc5)cc4)[C@@H]3C(=O)NC[3H])c2)ccn1 | 2,442,351 | SCB-60757027 | CBAWTYFLVAQYRI-WSOLDDJWSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccnc(N(C)C)c3)c2)CCN1Cc1ccc(-n2ccnc2)cc1 | c1cc(-c2ccncc2)cc([C@@H]2CCN(Cc3ccc(-n4ccnc4)cc3)C2)c1 | 482.271984 | 4.1044 | 66.29 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc(C4(CO)CC4)cc3)c2)CCN1Cc1cnn[nH]1 | 2,442,360 | SCB-67748067 | GLCQJBOVIOVJLB-LPMIAKDLSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C4(CO)CC4)cc3)c2)CCN1Cc1cnn[nH]1 | c1cc(-c2ccc(C3CC3)cc2)cc([C@@H]2CCN(Cc3cnn[nH]3)C2)c1 | 433.240349 | 2.5997 | 94.14 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc4c(c3)CCOC4)c2)CCN1Cc1cnn[nH]1 | 2,442,364 | SCB-25144856 | JWPUZIPWKKKLBC-LPMIAKDLSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4c(c3)CCOC4)c2)CCN1Cc1cnn[nH]1 | c1cc(-c2ccc3c(c2)CCOC3)cc([C@@H]2CCN(Cc3cnn[nH]3)C2)c1 | 419.224699 | 2.6485 | 83.14 | false | false | true |
O=C(NC[3H])[C@@H]1[C@H](c2cccc(-c3ccc4c(c3)CCCO4)c2)CCN1C(=O)c1cc2n(n1)CCC[C@H]2O | 2,442,370 | SCB-38056192 | MBYAJISVOBNCHD-AFQBDCLHSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4c(c3)CCCO4)c2)CCN1C(=O)c1cc2n(n1)CCC[C@H]2O | O=C(c1cc2n(n1)CCCC2)N1CC[C@@H](c2cccc(-c3ccc4c(c3)CCCO4)c2)C1 | 502.25058 | 3.4466 | 96.69 | false | false | true |
CCOc1cccc(CC(=O)N2CC[C@@H](c3cccc(-c4ccc5cc[nH]c5c4)c3)[C@H]2C(=O)NC[3H])n1 | 2,442,379 | SCB-10943314 | YIBJPTTVMNQMGR-OZSLJYIZSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4cc[nH]c4c3)c2)CCN1C(=O)Cc1cccc(OCC)n1 | O=C(Cc1ccccn1)N1CC[C@@H](c2cccc(-c3ccc4cc[nH]c4c3)c2)C1 | 484.240015 | 4.3018 | 87.32 | false | false | true |
CCOc1cccc(CC(=O)N2CC[C@@H](c3cccc(-c4ccc5[nH]c(C)cc5c4)c3)[C@H]2C(=O)NC[3H])n1 | 2,442,382 | SCB-10406206 | REKGTZXGUQEEKQ-GZQYDQRYSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4[nH]c(C)cc4c3)c2)CCN1C(=O)Cc1cccc(OCC)n1 | O=C(Cc1ccccn1)N1CC[C@@H](c2cccc(-c3ccc4[nH]ccc4c3)c2)C1 | 498.255665 | 4.61022 | 87.32 | false | false | true |
CCOc1cccc(CC(=O)N2CC[C@@H](c3cccc(-c4ccc(C5CC(=O)C5)cc4)c3)[C@H]2C(=O)NC[3H])n1 | 2,442,390 | SCB-78071889 | DGEVKYBIKUTHHG-JSLJPMOMSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C4CC(=O)C4)cc3)c2)CCN1C(=O)Cc1cccc(OCC)n1 | O=C1CC(c2ccc(-c3cccc([C@@H]4CCN(C(=O)Cc5ccccn5)C4)c3)cc2)C1 | 513.255331 | 4.267 | 88.6 | false | false | true |
O=C1CC[C@@H](c2ccc(-c3cccc([C@H]4CCN(C(=O)CCc5cc6ccccc6o5)[C@H]4C(=O)NC[3H])c3)cc2)N1 | 2,442,413 | SCB-20264006 | UWCDOHVWPNKOLF-YVPDIBDDSA-N | [3H]CNC(=O)[C@H]1[C@@H](c2cccc(-c3ccc([C@@H]4CCC(=O)N4)cc3)c2)CCN1C(=O)CCc1cc2ccccc2o1 | O=C1CC[C@@H](c2ccc(-c3cccc([C@H]4CCN(C(=O)CCc5cc6ccccc6o5)C4)c3)cc2)N1 | 537.255331 | 5.1142 | 91.65 | false | false | true |
NC1(c2ccc(-c3cccc([C@H]4CCN(C(=O)CCc5cc6ccccc6o5)[C@H]4C(=O)NC[3H])c3)cc2)CCCC1 | 2,442,417 | SCB-10230053 | VPSINRCOYAALBU-LJOXDTLNSA-N | [3H]CNC(=O)[C@H]1[C@@H](c2cccc(-c3ccc(C4(N)CCCC4)cc3)c2)CCN1C(=O)CCc1cc2ccccc2o1 | O=C(CCc1cc2ccccc2o1)N1CC[C@H](c2cccc(-c3ccc(C4CCCC4)cc3)c2)C1 | 537.291716 | 5.8911 | 88.57 | false | false | true |
Cn1nnc2ccc(-c3cccc([C@H]4CCN(C(=O)CCc5cc6ccccc6o5)[C@H]4C(=O)NC[3H])c3)cc21 | 2,442,422 | SCB-32708099 | HZFVFUQBJCWSPE-ANPFKHHRSA-N | [3H]CNC(=O)[C@H]1[C@@H](c2cccc(-c3ccc4nnn(C)c4c3)c2)CCN1C(=O)CCc1cc2ccccc2o1 | O=C(CCc1cc2ccccc2o1)N1CC[C@H](c2cccc(-c3ccc4nn[nH]c4c3)c2)C1 | 509.235264 | 4.4448 | 93.26 | false | false | true |
Cn1nccc1-c1ccc(O[C@H]2C[C@@H](C(=O)NC[3H])N(C(=O)c3ccc(-n4ccnc4)nn3)C2)cc1 | 2,442,436 | SCB-59961022 | LEVOHGGZVXFMSJ-NBQLYDMCSA-N | [3H]CNC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccnn3C)cc2)CN1C(=O)c1ccc(-n2ccnc2)nn1 | O=C(c1ccc(-n2ccnc2)nn1)N1CC[C@H](Oc2ccc(-c3ccn[nH]3)cc2)C1 | 474.205361 | 1.4709 | 120.06 | false | false | true |
O=C(NC[3H])[C@@H]1C[C@H](Oc2ccc(C=CC3CCCCC3)cc2)CN1C(=O)c1ccc(-n2ccnc2)nn1 | 2,442,437 | SCB-91617863 | SBSOXSZSCYGDBB-JWOLEAHJSA-N | [3H]CNC(=O)[C@@H]1C[C@H](Oc2ccc(C=CC3CCCCC3)cc2)CN1C(=O)c1ccc(-n2ccnc2)nn1 | O=C(c1ccc(-n2ccnc2)nn1)N1CC[C@H](Oc2ccc(C=CC3CCCCC3)cc2)C1 | 502.261813 | 3.6639 | 102.24 | false | false | true |
O=C(NC[3H])[C@@H]1C[C@H](Oc2ccc(-c3cccc4ccccc34)cc2)CN1C(=O)c1ccc(-n2ccnc2)nn1 | 2,442,449 | SCB-76144724 | DOWYRJPRIAUEFN-JVANTUAPSA-N | [3H]CNC(=O)[C@@H]1C[C@H](Oc2ccc(-c3cccc4ccccc34)cc2)CN1C(=O)c1ccc(-n2ccnc2)nn1 | O=C(c1ccc(-n2ccnc2)nn1)N1CC[C@H](Oc2ccc(-c3cccc4ccccc34)cc2)C1 | 520.214863 | 3.8906 | 102.24 | false | false | true |
O=C(NC[3H])[C@@H]1C[C@H](Oc2ccc(-c3ccc4c(c3)CCOC4)cc2)CN1C(=O)c1ccc(-n2ccnc2)nn1 | 2,442,450 | SCB-22297766 | RFUBXINFJPYRIC-CIWGGKFZSA-N | [3H]CNC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccc4c(c3)CCOC4)cc2)CN1C(=O)c1ccc(-n2ccnc2)nn1 | O=C(c1ccc(-n2ccnc2)nn1)N1CC[C@H](Oc2ccc(-c3ccc4c(c3)CCOC4)cc2)C1 | 526.225428 | 2.8101 | 111.47 | false | false | true |
Cc1ncc(CN2CC[C@@H](c3cccc(-c4cccc(C(=O)NC5CC5)c4)c3)[C@@H]2C(=O)NC[3H])n1-c1ccccc1 | 2,442,462 | SCB-10456913 | KRXDPXUVEIGCLD-PQQDEFDZSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)CCN1Cc1cnc(C)n1-c1ccccc1 | O=C(NC1CC1)c1cccc(-c2cccc([C@@H]3CCN(Cc4cncn4-c4ccccc4)C3)c2)c1 | 535.2873 | 4.84402 | 79.26 | false | false | true |
Cc1cc(CN2CC[C@@H](c3cccc(-c4cnc5ccnn5c4)c3)[C@@H]2C(=O)NC[3H])cnc1-n1cccn1 | 2,442,465 | SCB-15777826 | FFKCNMIIQDVSKH-CHYWSPCXSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3cnc4ccnn4c3)c2)CCN1Cc1cnc(-n2cccn2)c(C)c1 | c1cc(-c2cnc3ccnn3c2)cc([C@@H]2CCN(Cc3ccc(-n4cccn4)nc3)C2)c1 | 494.246832 | 3.38952 | 93.24 | false | false | true |
Cc1ccc2cc(-c3cccc(CO[C@H]4C[C@H](C(=O)NC[3H])N(Cc5cc(-c6ccccc6)nn5C)C4)c3)ccc2n1 | 2,442,476 | SCB-16207882 | DORRHWHJCLLEDV-NQYKVQKZSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccc4nc(C)ccc4c3)c2)CN1Cc1cc(-c2ccccc2)nn1C | c1ccc(-c2cc(CN3CC[C@H](OCc4cccc(-c5ccc6ncccc6c5)c4)C3)[nH]n2)cc1 | 547.2873 | 5.51642 | 72.28 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3ccc(C4(CO)CC4)cc3)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2ccc(C3(CO)CC3)cc2)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,482 | SCB-11016843 | UTMTYJVILLEXHM-CHWTZFKFSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccc(C4(CO)CC4)cc3)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1ccc(C2(CO)CC2)cc1 | c1cc(-c2ccc(C3CC3)cc2)cc([C@@H]2CCN(Cc3cn[nH]c3)C2)c1.c1ccc([C@@H]2CCN(Cc3cn[nH]c3-c3ccc(C4CC4)cc3)C2)cc1 | 1,052.379177 | 8.28424 | 162.5 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3ccc(C4(N)CCCC4)cc3)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2ccc(C3(N)CCCC3)cc2)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,484 | SCB-95405468 | ZOSJHHAWJGHLSW-RLQLQRDYSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccc(C4(N)CCCC4)cc3)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1ccc(C2(N)CCCC2)cc1 | c1cc(-c2ccc(C3CCCC3)cc2)cc([C@@H]2CCN(Cc3cn[nH]c3)C2)c1.c1ccc([C@@H]2CCN(Cc3cn[nH]c3-c3ccc(C4CCCC4)cc3)C2)cc1 | 1,078.442446 | 9.69244 | 174.08 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3ccnc(N(C)C)c3)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2ccnc(N(C)C)c2)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,489 | SCB-58764395 | DUBRSTRBYNRIHA-QJIULVLASA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3ccnc(N(C)C)c3)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1ccnc(N(C)C)c1 | c1cc(-c2ccncc2)cc([C@@H]2CCN(Cc3cn[nH]c3)C2)c1.c1ccc([C@@H]2CCN(Cc3cn[nH]c3-c3ccncc3)C2)cc1 | 1,000.370343 | 7.15844 | 154.3 | false | false | true |
Cc1n[nH]c(Cl)c1CN1CC[C@@H](c2cccc(-c3cccc(Cn4cccn4)c3)c2)[C@@H]1C(=O)NC[3H].Cc1n[nH]c(-c2cccc(Cn3cccn3)c2)c1CN1CC[C@@H](c2cccc(I)c2)[C@@H]1C(=O)NC[3H] | 2,442,497 | SCB-23784900 | MAJDIDMDDVYXBI-RLQLQRDYSA-N | [3H]CNC(=O)[C@H]1[C@H](c2cccc(-c3cccc(Cn4cccn4)c3)c2)CCN1Cc1c(C)n[nH]c1Cl.[3H]CNC(=O)[C@H]1[C@H](c2cccc(I)c2)CCN1Cc1c(C)n[nH]c1-c1cccc(Cn2cccn2)c1 | c1cc(Cn2cccn2)cc(-c2cccc([C@@H]3CCN(Cc4cn[nH]c4)C3)c2)c1.c1ccc([C@@H]2CCN(Cc3cn[nH]c3-c3cccc(Cn4cccn4)c3)C2)cc1 | 1,072.370343 | 8.72604 | 157.68 | false | false | true |
Cc1nc2ccc(C(=O)N3C[C@@H](OCc4cccc(-c5ccc6c(c5)CCCNC6=O)c4)C[C@@H]3C(=O)NC[3H])cc2n1C | 2,442,525 | SCB-59097158 | RYNRYJPOHGBJIN-NDWQPEALSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccc4c(c3)CCCNC4=O)c2)CN1C(=O)c1ccc2nc(C)n(C)c2c1 | O=C1NCCCc2cc(-c3cccc(CO[C@H]4CCN(C(=O)c5ccc6nc[nH]c6c5)C4)c3)ccc21 | 567.277129 | 3.77062 | 105.56 | false | false | true |
Cc1nc2ccc(C(=O)N3C[C@@H](OCc4cccc(-c5cccc(C(=O)NC6CC6)c5)c4)C[C@@H]3C(=O)NC[3H])cc2n1C | 2,442,535 | SCB-40502781 | MNFURYHGNWGPPT-DBBOPRFOSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)CN1C(=O)c1ccc2nc(C)n(C)c2c1 | O=C(NC1CC1)c1cccc(-c2cccc(CO[C@H]3CCN(C(=O)c4ccc5nc[nH]c5c4)C3)c2)c1 | 567.277129 | 3.98682 | 105.56 | false | false | true |
Cc1nc2ccc(C(=O)N3C[C@@H](OCc4cccc(-c5cnc6occc6c5)c4)C[C@@H]3C(=O)NC[3H])cc2n1C | 2,442,538 | SCB-76858469 | LIYRCWJPXSUAFX-YHRWBEKVSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3cnc4occc4c3)c2)CN1C(=O)c1ccc2nc(C)n(C)c2c1 | O=C(c1ccc2nc[nH]c2c1)N1CC[C@H](OCc2cccc(-c3cnc4occc4c3)c2)C1 | 525.230179 | 4.23582 | 102.49 | false | false | true |
O=C(NC[3H])[C@H]1C[C@H](OCc2cccc(-c3ccc(Oc4ccccc4)cc3)c2)CN1C(=O)CCc1cc2ccccc2o1 | 2,442,543 | SCB-11136229 | OHUOVTQHZSRALH-LKZNKJRZSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccc(Oc4ccccc4)cc3)c2)CN1C(=O)CCc1cc2ccccc2o1 | O=C(CCc1cc2ccccc2o1)N1CC[C@H](OCc2cccc(-c3ccc(Oc4ccccc4)cc3)c2)C1 | 576.254996 | 6.757 | 81.01 | false | false | true |
O=C(NC[3H])[C@H]1C[C@H](OCc2cccc(-c3ccc(C4(CO)CC4)cc3)c2)CN1C(=O)CCc1cc2ccccc2o1 | 2,442,548 | SCB-10400036 | AOGGWYRIECMTHC-XTVQFUEOSA-N | [3H]CNC(=O)[C@H]1C[C@H](OCc2cccc(-c3ccc(C4(CO)CC4)cc3)c2)CN1C(=O)CCc1cc2ccccc2o1 | O=C(CCc1cc2ccccc2o1)N1CC[C@H](OCc2cccc(-c3ccc(C4CC4)cc3)c2)C1 | 554.270646 | 4.9886 | 92.01 | false | false | true |
Cn1cc(CN2CC[C@@H](c3cccc(-c4ccc5c(c4)CCCNC5=O)c3)[C@H]2C(=O)NC[3H])c(-c2cccnc2)n1 | 2,442,577 | SCB-25060147 | BPVWOIVBSCPDEX-XCYACRRUSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc4c(c3)CCCNC4=O)c2)CCN1Cc1cn(C)nc1-c1cccnc1 | O=C1NCCCc2cc(-c3cccc([C@@H]4CCN(Cc5c[nH]nc5-c5cccnc5)C4)c3)ccc21 | 536.282549 | 3.9292 | 92.15 | false | false | true |
Cn1cc(CN2CC[C@@H](c3cccc(-c4cnn(-c5ccncc5)c4)c3)[C@H]2C(=O)NC[3H])c(-c2cccnc2)n1 | 2,442,588 | SCB-11426300 | SWDKBECPJOJTGT-KMKSPWAESA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3cnn(-c4ccncc4)c3)c2)CCN1Cc1cn(C)nc1-c1cccnc1 | c1cncc(-c2n[nH]cc2CN2CC[C@@H](c3cccc(-c4cnn(-c5ccncc5)c4)c3)C2)c1 | 520.262482 | 3.8339 | 93.76 | false | false | true |
COC(=O)c1ccc(-c2cccc([C@@H]3CCN(Cc4cn(C)nc4-c4cccnc4)[C@@H]3C(=O)NC[3H])c2)o1 | 2,442,590 | SCB-38566074 | PRRKREPIIYQABL-CWVDWSMBSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C(=O)OC)o3)c2)CCN1Cc1cn(C)nc1-c1cccnc1 | c1cncc(-c2n[nH]cc2CN2CC[C@@H](c3cccc(-c4ccco4)c3)C2)c1 | 501.230179 | 3.6328 | 102.49 | false | false | true |
O=C1CC(c2ccc(-c3cccc([C@@H]4CCN(Cc5ccnn5-c5ccccn5)[C@@H]4C(=O)NC[3H])c3)cc2)C1 | 2,442,600 | SCB-50772131 | FLFVNAFKFVOOEC-UYHUOCBUSA-N | [3H]CNC(=O)[C@@H]1[C@H](c2cccc(-c3ccc(C4CC(=O)C4)cc3)c2)CCN1Cc1ccnn1-c1ccccn1 | O=C1CC(c2ccc(-c3cccc([C@@H]4CCN(Cc5ccnn5-c5ccccn5)C4)c3)cc2)C1 | 507.255999 | 4.4849 | 80.12 | false | false | true |