CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,742,250 | CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C#N)c3c2OCC3)c2c(OCC3CC(F)(F)C3)ncc(C)c2N1 |
166,968,073 | CC[C@@H]1CC(Nc2c(OC)c(=O)c2=O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12 |
88,286,663 | C[S+]([O-])/C=C/C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C |
124,111,589 | CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)nccc32)C1)N1CCN(C2COC2)CC1 |
157,526,551 | CCc1c2cc3cc(C)ccc3cc2nc[n+]1C |
157,908,029 | C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N/O[C@@H](CC(=O)O)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]1(C)C[C@H]2CN(C(=O)c3ccc(O)c(O)c3Cl)C[C@H]2C1 |
142,818,248 | COc1cc(-c2ccccc2CCl)cc(OC)c1C |
126,280,922 | Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)Nc4ccc5c(c4)OCO5)c4ccccc34)C2=O)c1 |
164,702,139 | CC12c3ccccc3C(C)(c3ccccc31)c1cc(-c3nccc4ccccc34)ccc12.O=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir] |
118,586,056 | O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2cc(OCC3CCCCC3)ccc2o1 |
144,986,904 | Fc1ccc(Cl)c(-c2ccc3c(c2)OCCC3)c1 |
158,866,545 | CN[C@@H](CSc1c(N)cccc1Br)C(=O)O.CN[C@H]1CSc2c(Br)cccc2NC1=O |
25,054,303 | CCC(O)(c1cn(Cc2ccc3c(-c4cccnc4)cc(C#N)nc3c2)nn1)C(F)(F)F |
118,532,017 | C=C(C)[C@H](C)NC(C)=O |
125,747,336 | Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1C |
160,992,877 | COCc1nccn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)nc12.CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(C)nccn23)n1.Cc1nccn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)nc12 |
71,127,608 | Cc1nc2c(c(=O)n(C(C)(C)C)c(=O)n2C(C)(C)C)n1C(C)(C)C(=O)NC(C)(C)C(C)(C)C(C)(C)N(C(C)(C)C)C(C)(C)C |
153,432,745 | CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N=S(=O)(F)F)c4)nn3)C(=O)O[C@]12C |
145,634,362 | C1=CC(c2ccccc2)=CC=C(N(c2ccccc2)c2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4ccccc34)cc2)C1 |
41,525,190 | Cc1cc2ccccc2n1CC(=O)NCCc1ccc(Br)s1 |
147,226,640 | CCCCCC1CCC(c2ccc(-c3ccc([Si](C)(C)CCCO)cc3)c(F)c2F)CC1 |
69,869,736 | CC(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 |
140,501,278 | C/C(=N\c1ccccc1)C1=C([N-]C(C)(C)C)CCCC1.[Cu+] |
137,461,577 | CS(=O)(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1cccc(Br)c1 |
139,548,450 | C=C(/C=C\C=C(/C)CCCCN)C(C)(C)C |
59,543,033 | c1cc(NC2CCCC2)c2[nH]c(C3=N[C@H](Cc4nc(N5CCCCC5)no4)CS3)cc2c1 |
22,370,261 | C/C(=N\OC(C)O)c1cncc(-c2ccccc2)c1 |
67,246,194 | O=C(C1CC1)N1CC[C@@H](CNc2cccnc2[N+](=O)[O-])C1 |
145,364,567 | CC.CC.O=C(NCc1ccncc1)c1ccc(O)cc1 |
100,273,723 | CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 |
88,784,119 | CCC(C)SP(=O)(NC)N(C)C(=O)CCCCCCC#N |
130,367,991 | COC(=O)CN(CC(=O)OC)c1ccccc1OCCOc1cc(OCCCCCCN)c(C=O)cc1N(CC(=O)OC)CC(=O)OC |
19,004,628 | C=CCOC(=O)C1(C)CCN(C(=O)/C=C/c2ccc(OCC=C)c(OC)c2)CC1 |
159,866,878 | O=C1CCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2.O=C1CCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(F)(F)C(O)C1)CC2.O=C1CCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCOCC(F)(F)C1)CC2.O=C1CCC(c2nnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2 |
70,405,649 | CC(=O)OC1CCCCC1.NC(=O)O |
72,101,929 | O=C(NCCC(=O)N(CCC(F)(F)F)C1CCCCC1)c1ccc(Cl)cc1 |
118,472,022 | O=C(O)Nc1ccc(C(=O)N[C@@H](CC2CC2)C(=O)N2C(=O)O[C@@]3(CCNC3)c3cc(Cl)ccc32)cc1 |
57,169,109 | COC(=O)[C@@H]1C2NC(CC2OC)C[C@H]1c1ccccc1F |
58,289,953 | Nc1c2cnc(Nc3ccc4c(c3)CCNC43CCCC3)nc2nc(=O)n1-c1c(Cl)cccc1Cl |
137,053,668 | CCc1c(/C=N/C2CCCCCCC2)[nH]c(-c2ccc[nH]2)c1Cl |
17,587,481 | Cc1cccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 |
1,260,389 | O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 |
52,943,825 | O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3cccnc3)cc21 |
17,385,656 | COc1ccc(NC(=O)/C(N)=N\N(C)C)cc1 |
157,836,351 | O=C(Cc1ccccc1)c1ccc(-c2cnc3cccnn23)cc1 |
66,962,669 | O=[N+]([O-])c1cccnc1NC(c1ccc(F)cc1)C(c1cccnc1)c1cccnc1 |
158,397,511 | C.C.CC[C@H]1CCC[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C/C(=N/OCCc5ccc(N)cc5)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C/C(=N\OCCc5ccc(N)cc5)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C(=O)C2=C[C@@... |
168,219,975 | COc1ncnc2ccc(-c3ccn4nc(NC5CCC(OC(F)F)CC5)ncc34)cc12 |
11,794,831 | Clc1ccc2c(c1)S[C@H](Cn1ccnc1)[C@@H]2OCc1cccnc1Cl |
141,052,506 | FC1=C(F)C(OB(Oc2c(F)c(F)c(F)c(F)c2F)c2cc(F)ccc2F)c2ccc(F)c(F)c21 |
39,202,068 | CN1CCN(CCCOc2ccc(CCN)cc2)CC1 |
22,391,941 | N#Cc1c(N)nc2c(c1N)Cc1cccc(O)c1O2.Oc1ccccc1 |
44,435,538 | CN1C=C(S(=O)(=O)n2cc(CCN)c3ccccc32)SC1N |
136,418,935 | N#CCNC(=O)C1CCN(c2nc[nH]c3cnc4nccc4c23)C1 |
88,008,642 | C/C(=N\O)OCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl |
153,521,095 | CC(C)(C)OC(=O)CC1=CC=C2NC(=O)C(C)(C)C2C1 |
160,603,501 | CCN(CC)c1ccc2nc3ccc(/N=N/c4ccc(N(C)CCCC(=O)NCCNC(=O)[C@H](CCNC(=O)CCCCC[N+]5=C(C=CC=CC=C6N(CC)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)O)ccc65)NC(=O)[C@H](CC5CCCCC5)NC(=O)N5CCOCC5)cc4)cc3[n+](-c3ccccc3)c2c1.CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)NCCNc3cccc4c(S(=O)(=O)[O-])cccc34)NC(=O)[C@H](CC3... |
125,905,312 | COc1cc(Cl)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC |
138,587,624 | CN1CCC(Nc2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ncc4cn3)ccn2)CC1 |
53,318,803 | COc1cc(C2OC[C@@H]3C(c4ccc5c(c4)OCO5)OC[C@H]23)ccc1O |
144,527,004 | CC(C)(C)CC(C)(C)C(C)(O)C(C)(C)CC(C)(C(=O)OCC(O)C[S+]([O-])CC(O)CO)C(C)(C)C.CC1CC2CC(C)(O)CC2C1 |
68,322,649 | COc1ccc(-c2c(O)ccn([C@@H]3O[C@H](CO)C(O)C3O)c2=O)cc1OC |
118,911,722 | CCCCOC[C@H](C)NC |
141,635,711 | [C-]#[N+]Cc1ccc(OC)c(CC(C(=O)CCCC)C(=O)OCC)c1 |
142,536,359 | Oc1ccc2cc(C3(c4ccc5cc(O)ccc5c4)c4cc(-c5ccccc5)ccc4-c4ccc(-c5ccccc5)cc43)ccc2c1 |
166,097,885 | CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC |
68,261,569 | COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)[nH]c1=O |
97,245,070 | C[C@H](CC(=O)N[C@@H]1CCCC[C@@H]1O)c1ccc(F)cc1F |
147,836,953 | [H]/N=C/c1c(N)ncnc1NCCCCN |
87,312,175 | CC(C)(C)CC(=O)ONC(=O)OS(=O)(=O)c1ccccc1S(C)(=O)=O |
28,990,428 | CC[C@H](NC(=O)c1ccnn1C)C12CC3CC(CC(C3)C1)C2 |
139,712,447 | CCCCc1ccccc1-c1nccc(-c2cccc(C#N)c2)n1 |
161,629,651 | C.C.CCCC(NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C)Cc1ccccc1)OC=O.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.CC[C@H](C... |
87,808,756 | CCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCCCCC |
67,825,737 | ClC(Cl)(Cl)[n+]1cncnc1 |
90,086,201 | Clc1cccc(-c2sc(-c3cccnc3)nc2Cl)n1 |
158,032,274 | Cc1ccc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1(C(=O)NC2CC2)CC1.O=C(CC1CC1)C1(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2O)CC1.O=CC(F)(F)F |
118,643,748 | CN(C)c1ccc(-c2nc3nccc(N[C@H]4[C@@H](C(=O)O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1 |
162,522,677 | CC(C)c1cc(Cc2c(Cl)cc(CCCC(=O)O)cc2Cl)ccc1O |
144,611,777 | C=CCC(=O)O.CCc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl |
159,069,048 | CCCOCCOCCCCC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.COCCCCC(=O)CCC(=O)NC(Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 |
146,640,425 | CNc1ccc(/C=C/c2ccc(OCCOC(C)(C)C)nc2)cc1 |
155,009,860 | c1ccc(-c2nc(-c3cc4c5c(c3)oc3ccc6cccc(c6c35)-c3ccccc3-4)nc3ccccc23)cc1 |
82,713,373 | C[C@@H]1CNCCN1CC(F)(F)F |
134,486,082 | C[C@@H]1c2oncc2C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12 |
140,263,646 | CCCCN1Cn2c(-c3ccc(CCC)cc3)cnc2C1=O |
95,624,487 | CC[C@H](NCc1ccc(CS(C)(=O)=O)cc1)c1ccccc1 |
117,830,131 | [H]/N=C/c1ccc(CNNC2=Nc3ccccc3NC23CCNCC3)cc1 |
23,114,006 | Cc1c(Cc2ccc(C(C)C)cc2)c2c(c(C)c1NC(=O)CC(C)(C)C)C(C)(O)C(C)(C)O2 |
69,851,340 | CSCCNc1c(N)cnc2ccccc12 |
139,757,893 | CC(C)(SCc1ccccc1)C(=O)NCCNC(=O)C(C)(C)SCc1ccccc1 |
2,780,113 | CN(C)/C=C(/C(=O)c1cccs1)C(=O)C(F)(F)F |
49,911,929 | CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC |
154,962,844 | c1ccc(-c2cc(-c3cccc4oc5ccccc5c34)nc(-c3ccc(-n4c5c6c(c7ccccc7c5c5ccc7ccccc7c54)-c4ccccc4C64CCCCC4)cc3)n2)cc1 |
145,422,301 | CC.CC.CNC(=O)CC1(O)CCC(C)(F)CC1 |
144,927,063 | C=CCNc1c(C(=O)NC(C)c2cc3cccc(C#Cc4cnc(C)n4C)c3c(=O)n2-c2ccccc2)c(N)nn1C |
147,859,808 | O=C(Cc1ccnc(Cl)c1)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl |
146,361,062 | C=C[C@H](O)C1CC[C@H]1CN1CCCCC2=C(C=CC(Cl)C2)COc2ccc(C(=O)OC)cc21 |
97,803,728 | CCC(C)(C)OC(=O)c1cnc([C@H]2CCCO2)s1 |
44,235,432 | CCOC(=O)C(=O)C1CCC=C(OCC)C1=O |
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