CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
30,786,492 | O=C(NCc1cn2ccccc2n1)[C@@H]1CCCN(C(=O)c2cccs2)C1 |
67,606,424 | CC(C)(C)C(=O)COc1ccc2c(nnn2CC2CC2)c1Br |
89,718,764 | C=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1CCOC1=O |
162,769,777 | C[C@@H](C(=O)N1CCN(c2ccc(-c3cc(-c4cnn(C)c4)cc4ncc(C#N)n34)cn2)CC1)c1ccccc1 |
1,136,575 | CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 |
153,725,083 | C=C1C(=O)NOc2cccc(-c3cn[nH]c3)c21 |
125,518,925 | Cc1ccc(-c2cc(CNC(=O)N3CCC[C@@H](c4n[nH]c(C)n4)C3)no2)cc1 |
58,156,451 | Cc1ccccc1C(=O)N1CCN(C(=O)CNC(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1 |
170,116,008 | C/C=C\C=C/[C@@H](C)[C@H]1OC(N2CCN(C(=O)[C@@H](CCCCN(C)C)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)=N[C@@H]1C |
71,719,767 | CCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(CCOC(C)=O)nn3)c2)nn1 |
1,011,282 | COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)cc1 |
130,192,438 | COC(=O)[C@@H]1C(C)CCN1C(=O)c1cc(C2CC2)c(OCC2(F)CCN([C@@H](C)c3cc(Cl)cc(Cl)c3)CC2)cc1F |
158,038,917 | O=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc(-c5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.O=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=C1OC(=O)c2cc(C(F)(F)C(F)(F)c3ccc4c(c3)C(=O)OC4=O)ccc21 |
90,374,618 | C[C@@H]1COCCN1C1=CN(N2[C@H](C)CC[C@@H]2C)C=C(c2ccc(NC(=O)Nc3ccc(C45CCN(CC4)CC5)cc3)cc2)S1 |
1,281,083 | COc1c(C)cccc1C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 |
59,468,581 | CC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(CC#N)cc4)s3)n2)c1 |
44,618,304 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)O3)cc1 |
155,342,949 | CNS(=O)(=O)c1ccc(N[C@@H]2CCCc3ccccc32)c(Br)c1 |
56,812,913 | CC1(C)CN(Cc2nc(-c3cccnc3)no2)CCO1 |
89,839,021 | Clc1cccc2c1CNC(c1ccc3c(c1)OCC3)c1cccn1-2 |
158,552,341 | [V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V] |
131,830,967 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
140,331,396 | CCCCCCCCCCCCN1C=CC=C(OC(=O)c2cc(S(=O)(=O)O)ccc2O)C1C=NO |
69,909,589 | C[C@@]1(Oc2cc(NS(=O)(=O)c3cc(Cl)c(-c4ccccc4F)s3)ccc2C(F)(F)F)CCNC1 |
130,307,003 | COC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CCC1 |
97,325,587 | CCC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3ncc[nH]3)C2)c1 |
89,789,815 | CC1(C)C(O)C=C(C(F)(F)F)[NH+]1[O-] |
118,863,708 | CC(O)CN1CCN(CCCN2CCCC2)CC1 |
5,063,441 | CC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1 |
159,898,702 | C.COc1cc(Cl)c2[nH]cc(CCN)c2c1.Cc1[nH]c2c(Cl)cccc2c1CCN.NCCc1c[nH]c2c(Cl)cc(Cl)cc12.NCCc1c[nH]c2ccc(Cl)cc12 |
118,786,480 | O=C(CCN1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1)Nc1ccsc1C(=O)O |
354,927 | CCCCCC(=O)c1c(C)[nH]n(-c2ccccc2)c1=O |
161,286,044 | CC(C)CC(=O)C(C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1 |
87,800,604 | O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCc3cc(F)ccc3F)nn2)c(OCCOCCF)c1 |
159,574,752 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC1CC2C3CC(CC)C(C3)C2C1.CCC1CCC(C2CCC(CC)CC2)CC1.CCC1CCC(CC)CC1.CCC1CCC(CC2CCC(CC)CC2)CC1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(C(C)(C)c2ccc(CC)cc2)cc1.CCc1ccc(C(F)(F)CF)cc1.CCc1ccc(CC)cc1.CCc1ccc(Cc2ccc(Cc3ccc(CC)cc3)cc2)cc1.CCc1ccc(F)cc1.CCc1ccc2cc(CC)ccc2c1.CCc1ccc2cc3cc(CC)... |
141,739,683 | COc1cc(OC)c2c(=O)c(OCCCCCBr)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 |
163,969,846 | Cc1cc2c3c(c1)N(c1ccccc1)c1c(oc4cc(C(C)C)ccc14)B3c1cc3c(cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)C(C)(C)CCC3(C)C |
57,445,078 | CCC(N)c1ccc(F)cc1Br |
97,599,029 | CC(C)C[C@@H]1CCCCN1C(=O)Nc1cnn(CC(F)(F)F)c1 |
136,706,494 | Cc1nc([C@H]2CCCN(Cc3ccc(-c4ccccc4)s3)C2)cc(=O)[nH]1 |
153,284,258 | COc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(Cl)c(C4CCNCC4)cc32)n1 |
67,511,970 | Cc1ccc(C(=O)NCCc2ccccc2)cc1-c1nc(NC(CO)COC(=O)C(F)(F)F)nc2c1ccc(=O)n2-c1c(F)cccc1F |
57,603,443 | CCC(C)(CC)CC#N |
132,271,982 | CCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cn2ncnc12 |
170,589,052 | CC.Cc1cc(C)n(-c2cnn(C)c(=O)c2C(C)C)n1 |
59,077,763 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)N1CC[C@H](O)[C@H]1CNC1CC1 |
10,846,607 | Cc1cc([N+](=O)[O-])ccc1OC(F)(F)F |
144,877,221 | CCNCCN1CC(C)OC(CI)C1 |
67,658,141 | CC(C)(C)OC(=O)C1CC(C(=O)Nc2ccccc2)C(c2ccccc2F)N1C(=O)Cc1c(NC(N)=O)cccc1C(=O)O |
2,844,487 | O=c1nc(C=Cc2ccc(N3CCOCC3)cc2)cc(C(F)(F)F)[nH]1 |
167,459,376 | Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)[C@H](C)CN(C(=O)/C=C/CN3CCOCC3)C5)cc2C)cn1 |
23,046,673 | OC1=CC=CNN=C1 |
164,175,193 | CNCCCC(Cc1cn(C2CCC(C)CC2)cn1)C(=O)O |
86,747,629 | C1=Cc2ccccc2C1.CCOCC |
53,598,609 | CCCc1[nH]nc(C(=O)NCCOc2cccc(F)c2)c1[N+](=O)[O-] |
154,682,160 | C=CC(O)C(C)COc1c([S+](N)[O-])cn(C)c1C(=O)Nc1ccc(C)c(C#N)c1 |
138,606,781 | CCN(CC)c1ccc2c(c1)N(c1ccccc1)C1=CC(N)=CCC1=N2 |
57,919,647 | Cc1cccc(N2CCN(C(=O)NC(C)C)C2=O)c1 |
160,171,766 | C=C(c1cc(Cl)c(F)c(Cl)c1F)C(F)(F)F.COCN(Cc1ccccc1)C[Si](C)(C)C.Fc1c(Cl)cc(C2(C(F)(F)F)CCN(Cc3ccccc3)C2)c(F)c1Cl |
153,308,632 | c1ccc(-c2cc(-c3ccc4oc5cc6c(cc5c4c3)oc3ccccc36)cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1 |
97,248,421 | Cc1cc(NC(=O)C(=O)NC[C@H](c2cnn(C)c2)N(C)C)n(-c2ccccn2)n1 |
145,479,482 | CC.CC(=O)/C(N)=C(\C)N(C)CN(N=O)c1ccccc1.CCC.CCN(C)C.Cc1ccccc1 |
138,606,581 | C[C@@H](C(=O)N(C)C1CCN(C)CC1)[C@H]1NC(=O)[C@@H]1CO |
97,349,882 | C[C@@H](Cc1ccc2ccccc2c1)NC(=O)NCCn1ccnn1 |
54,614,799 | CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccccc1)OCCCC[C@@H](C)O2 |
4,130,439 | Cc1ccc(CNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)cc1 |
168,146,268 | CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1cc(OC2CC3CNCC32)ccc1C |
144,091,503 | NC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(C2O[C@H](CNCC(N)CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O |
159,893,847 | Cc1ccc2c(c1)Nc1ncnc3cc(O)c(cc13)OCCCNC(=O)[C@@H](C(C)C)CC(=O)C2 |
129,416,466 | Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@](O)(c1ccco1)c1cccs1 |
126,331,914 | C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(Cl)cc3)c(OC)c2)cc1OCC |
130,338,085 | CCn1c(C#CCNc2ccc(Cl)cc2)cc2cc(CNC3CCN(C(C)=O)CC3)ccc21 |
57,081,567 | C=C[Si](C)(C)C1([Si](C)C)CCCCO1 |
56,954,130 | CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C |
98,443,012 | O=C(Cc1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 |
44,456,286 | NC1=NCc2cc(F)ccc2N1 |
96,874,141 | O/N=C\c1cc(Br)ccc1Br |
169,102,690 | CCOc1c(-c2ccc(OC)c(F)c2)c(-c2ccc(C#N)c(F)c2)nn1C1CCCC(N)C1 |
19,823,915 | COCCCOCCOC |
163,791,793 | CCCn1c(C)nc(SC2CC2SCC)c(N)c1=O |
155,093,971 | CNC(C)n1nnc2c(=O)[nH]c(N)nc21 |
118,213,753 | NC[C@H]1O[C@@H](OC2C(O)[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3N)C(N)C[C@H]2N)[C@@H](O)C1O |
22,631,551 | CC(C)Sc1ncn2ccsc12 |
22,477,475 | COc1cc2c(cc1OCc1ccccc1)c(Br)cn2C(=O)O |
46,962,655 | O=C(NCCc1ccccn1)c1cccnc1N1CCN(C(=O)c2ccco2)CC1 |
169,056,008 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4c5c6c7ccccc7cc7c8c9ccccc9cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)c8n(c5cnc4n2c13)c76 |
164,020,002 | C1=C(c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)c2)CCc2c1c1ccccc1n2-c1ccc2c(c1)-c1ccccc1C21CC1 |
57,319,213 | CC=C(c1ccccc1)c1ccc(O)cc1 |
7,316,778 | CC[C@H](C)c1ccc(OCCCOc2ccc(/C=N\NC(N)=O)cc2OC)cc1 |
88,731,708 | CCCOCCO.CCCOCCOc1cccc2cc(C#N)c(=O)oc12 |
154,946,247 | C=C/C=C(\C=C/C)c1cc(-c2ccc(-c3cccnc3)cc2)nc(-c2ccc3c(c2)-c2cc4c(cc2S(=O)(=O)c2ccccc2-c2ccccc2-c2ccccc2-3)C(C)(C)c2ccccc2-4)n1 |
167,675,060 | CC(C)N(C1CC1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CC(N(CC1CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CCCN(C1CC1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCN(C1CC1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CN(C1CC1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1 |
124,501,408 | Cc1cc([C@H](C)O)cnc1SCc1ccccc1 |
158,226,556 | CC(=O)NCCS(=O)(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.Cc1cnc(C(=O)NCCS(=O)(=O)N2[C@@H]3CC[C@H]2CC([C@H](N)Cc2cc(F)c(F)cc2F)C3)cn1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNS(=O)(=O)C1CC1 |
129,365,350 | O=CCC[C@@H]1CCCN(Cc2ccccc2)C1 |
59,395,059 | CC(C)(C)c1ccc(NC(=O)C2CNc3ccccc3S2(=O)=O)cc1O |
90,414,983 | COC1(C)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O |
97,154,839 | O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CC(c2ccccn2)C1 |
95,298,427 | C[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](C)n1cncn1 |
141,357,996 | O=C(O)CC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21 |
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