CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,067,271 | CCN(C[C@@H](C)C#N)C(=O)c1c[nH]c2nccc(Cl)c12 |
135,924,807 | COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)c1 |
146,669,688 | COc1cc2c(N[C@@H]3CCCNC3)nc(N3CCCC3)nc2cc1OCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@]3(C)NC(O)N[C@]23C)nn1 |
121,394,960 | CNc1ncc(CN2CCC(Nc3ccc4c(c3)Cc3cccc(-c5cc(N6CCOCC6)cc(=O)[nH]5)c3O4)CC2)cn1 |
95,122,639 | CCN1CCC[C@@](C)(C(=O)NCc2ccc(-c3noc(C)n3)cc2)C1 |
46,053,053 | CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)nc1 |
91,385,364 | C[C@@]12CC(=O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(C(F)(F)F)c1)O2 |
68,259,366 | Cc1ccc2c(c1)c(Cl)cn2C |
14,031,970 | O=C(O)c1cn(-c2cccc(Cl)c2)cn1 |
5,442,439 | CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O |
168,794,052 | COCC12COC(C(n3ccc(=O)[nH]c3=O)O1)C2NP(=O)(O)OC |
125,782,466 | Cc1cc(/C=C(/C#N)C(=O)N(C)C)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 |
153,730,482 | CCn1c(=O)c(C(N)=O)c(O)c2nc(CCNC(C)=O)c(Cc3ccc(F)cc3)cc21 |
567,981 | CCN([Si](C)(C)C)[Si](C)(C)C |
167,349,752 | c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)nc(-c5cccc6c5oc5ccccc56)n4)cccc32)cc1 |
4,246,875 | COc1ccc(-c2[nH]ncc2C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 |
68,654,956 | CC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc(O)cc1 |
72,373,220 | CCOC(=O)C1CC2CCN(C(=O)c3ccccc3)CC2N1 |
160,619,245 | COc1ccc2cc(C(=O)c3ccc(F)cc3)ccc2c1.COc1ccc2cc(C(=O)c3ccc(Oc4ccc(Br)cc4)cc3)ccc2c1.Oc1ccc(Br)cc1 |
156,142,418 | c1cc(N2CCCN3CCCN=C32)cc(N2CCCN3CCCN=C32)c1 |
163,662,195 | Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c2ccccc2c(-n2c3ccc(C)cc3c3cc(C)ccc32)c2ccccc12 |
71,445,981 | C[C@@H]1COC[C@@H](CO)O1 |
166,002,507 | CC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8-c8ccccc8)nc(-c8cccc9sc%10ccccc%10c89)n7)c6c5c4)cc3)ccc21 |
89,322,135 | CCOC1(CF)CC(C(F)(F)C(F)(F)C(F)(F)F)CCO1 |
87,585,193 | CS(=O)(=O)OCc1ccc(S(C)(=O)=O)cc1 |
136,459,573 | CN1C(=O)OC(N2CCN(CCCC(=O)O)CC2)C1CCCCC1CCN(c2noc(=O)[nH]2)CC1 |
1,419,125 | CCc1ccc([C@H](N)CC(=O)OC)cc1 |
141,100,434 | CC1CCOC(N)O1 |
87,101,656 | Cc1cccc(C)c1O.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3] |
89,326,522 | CN/N=C(/c1cc(-c2ccnc(F)c2)cnc1N)N(N)c1cccc(F)c1F |
134,240,722 | CCOC(C)(C)CC(C)(C)CC(C)(N)C=O |
142,411,386 | CN(C)c1ccc([N+](=O)[O-])c(SCc2ccccc2)n1 |
57,788,911 | CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc4c5c(cccc35)-c3cc5c(cc3-4)C(C)(C)c3cc4c(cc3-5)-c3cccc5c(-c6cc(C(C)(C)C)cc7c6-c6ccc(C(C)(C)C)cc6C7(C)C)ccc-4c35)c1-2 |
159,114,007 | O=[N+]([O-])c1cc2c(Br)cc1CCc1cc([N+](=O)[O-])c(cc1Br)CC2.O=[N+]([O-])c1cc2c(Br)cc1CCc1ccc(cc1Br)CC2 |
100,396,092 | C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O |
155,185,281 | C=C(NC)/C(C)=C(/N=C\C(CC)CCCCO)N(C)C(C)=O |
169,301,319 | CC(C)CC[Ge](C)(C)CCC(C)C |
144,090,900 | C=C1[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@H](C)N(CCC)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)CN1CC(F)(F)F |
40,857,339 | COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1C |
159,345,960 | CNC[C@H](O)COc1ccc(Cl)c(-c2nc(C[C@@H]3CCOC3)c(C)c(-c3c(C)noc3C)n2)c1 |
22,957 | Oc1ccc(-c2ccccc2)cc1CN1CCOCC1 |
145,527,497 | C.CNC(O)(O)C(O)c1cccc(O)c1 |
1,084,146 | CCOc1ccc(N2C[C@H](C(=O)NC(C)C)CC2=O)cc1 |
137,167,368 | CCCC1CCC(c2ccc(O)c(/C=N/Nc3nc4ccccc4s3)c2)CC1 |
100,676,168 | CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 |
145,585,963 | CN(CC(=O)O)NC(=O)CCCCCN |
141,325,259 | Nc1ccc(N2CCc3cccnc32)cc1 |
90,261,483 | O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1cc(=O)c2ccccc2[nH]1 |
49,886,499 | CC(C)(C)Oc1ccc(C(=O)CC#N)cc1 |
156,435,133 | NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)cc2c1CN(Cc1ccc(F)cc1)C2 |
952,849 | CCN(CC)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1 |
168,202,268 | C=C1c2cc(C(F)(F)F)cc([C@H](N)C(F)(F)F)c2N=C(N2CCCC(C)(F)C2)N1C |
58,589,504 | CCCCc1ncc(S)c(=O)n1-c1ccc(OC)cc1 |
142,760,096 | CCC(=O)OC[C@@H](CC)/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O |
158,885,993 | C/C1=C\C=C/[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)CC2=C(CCCCCC(=O)OCCSSC[C@H](NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)C=C(NC1=O)C2=O.CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O... |
25,637,696 | COc1ccc([C@@H]2CCCN2C(=O)c2cccc(C(F)(F)F)c2)c(OC)c1 |
164,129,713 | CCCCc1c(CS)c(CBr)c(CCCC)c2cc3c(C4C[IH]C4)c(CC)c(CC)c(CC)c3cc12 |
169,022,732 | [C-]#[N+]c1ccc(O[C@H]2CN(C(=O)c3ccc(N4CCN(CC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2(C)C)cc1Cl |
129,228,838 | O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc([N+](=O)[O-])cc12 |
92,702,896 | CC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(OCCCOc3ccc(C)cc3)cc2)S1 |
68,291,886 | C=C(C)C(=O)OCOC(=O)[C@@H]1CCN(c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC)sc3n2)C1 |
22,720,982 | CCOc1ccc(OCC)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNCC2)c1 |
69,717,091 | CCCC#Cc1ccc(C(=O)NC2CCN(Cc3ccoc3)CC2)cc1 |
97,151,590 | N#Cc1ccc(C(=O)N2CC[C@]3(CCCN(C4CCCCC4)C3=O)C2)cn1 |
144,367,783 | Cc1ccc(-c2ccc(C3C=CC(COC(C)CCC(C)C)CC3)cc2)cc1 |
157,328,488 | Cc1cc2c(s1)-c1cc3c(cc1C2)-c1sc(C)cc1C3.Cc1ccc(-c2ccc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4(C)C)-c3sc(C)cc3C5(C)C)s2)cc1.Cc1ccc(-c2ccc(C)s2)cc1 |
126,588,986 | CCC(=S)Nc1cccc(C(F)F)c1COc1cc(C)c(CC)cc1C |
126,356,121 | CCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)SC1=S |
166,538,608 | Clc1cc(Nc2ncnc3ccc([C@H]4CCCNC4)cc23)ccc1OCc1cnccn1 |
57,804,955 | CCC(OC(=O)Nc1ccccc1)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(O)C(OC(C)=O)/C=C/C1C |
137,650,427 | CC1(N)CCN(c2nc(-c3ccc(-c4ccc(F)cc4)cc3)cs2)CC1 |
162,512,500 | N[C@@H](CC(F)(F)F)C(=O)OCc1ccccc1 |
90,174,558 | N#Cc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C#N)c1 |
155,258,789 | CCC(C)(C)N[C@H]1C[C@@H](C)CN(C(=O)CC#N)C1 |
163,411,347 | CCCCc1ccc(C=Cc2ccc(OCC)c(Cl)c2)cc1 |
139,437,039 | CS(=O)(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(C(=O)C5CC5)c(F)c4)C3=O)cn2)C1 |
10,068,182 | Cc1ccccc1OCC(O)CNC(C)(C)CSc1ccc(NN)nn1 |
44,617,675 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)CCCN(C)C |
69,924,290 | CN(C)c1nc(NC2CCC(NC(=O)Nc3cc(F)cc4c3OCOC4)CC2)nc2c1CCCC2 |
141,154,385 | O=C(Nc1ccc(F)cc1)Nc1ccc(-c2c[nH]c3cnccc23)cc1 |
122,461,891 | COc1ccc(CN(CC(=O)OC(C)(C)C)C(CCCc2ccc([N+](=O)[O-])cc2)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)c(OC)c1 |
56,823,067 | COCCNC(=O)Nc1cc2c(cc1SC)OCCO2 |
69,117,001 | CCCOc1c2c(c(OC)c3ccccc13)CN(c1ccc(OC(C)=O)cc1)C2=O |
145,284,399 | CNc1ccc(N2C(=O)C3C4C(=O)N(c5ccc(N)cc5)C(=O)C4(C)C3(C)C2=O)cc1 |
131,818,393 | CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
135,960,211 | Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)c(F)c1 |
156,088,612 | CCCCCN(CC(=O)O)C(=O)CCNC |
66,602,914 | C[Si](C)(C)CCOCn1c(-c2ccc(OC(F)F)c(OC3CC3)c2)c(I)c2c(=O)[nH]ncc21 |
59,368,462 | Cc1ccc2c(c1)c1c(n2CC(O)(c2ccncc2)C(C)C)CCN(C)CC1 |
10,781,583 | CC(C)CN(CC(C)C)c1cnn(-c2ccccc2)c(=O)c1N |
166,810,482 | CC(C)C(=O)OC12CC3CC(C1)C(C(=O)OCCS(=O)(=O)O)C(C3)C2 |
58,894,004 | CCN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)N(C)C)sc2C1 |
136,627,302 | Cc1ccc(CNc2nc3nonc3nc2Nc2cccc(C(=O)N3CCCC3)c2O)s1 |
96,436,860 | O=C(/C=C/c1ccnc2ccccc12)O[C@H]1CCOC1 |
46,327,652 | CCc1nnc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)s1 |
9,863,308 | COc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccc(O)c(O)c3)c2c1 |
89,952,256 | O=C(O)C(CCc1ccccc1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1 |
165,397,238 | Nc1nccc2cc(-c3nc(N4CCC4)nc4c3CCC4)ccc12 |
59,384,514 | O=C(O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1cccnc1 |
21,980,734 | Cn1c2cc(C(=O)NS(C)(=O)=O)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O |
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