CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
130,285,184 | C=CCc1coc2c(C)c(CCc3ccc(C)cc3C)ccc12 |
57,047,241 | CC1C[C@H]2[C@@H]3CC(O)[C@](O)(C(=O)COCc4ccc(Cl)cc4[N+](=O)[O-])[C@@]3(C)CC(O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 |
158,762,157 | CC1([C@@H](CC(=O)c2cc(=O)[nH]c(-c3ncccn3)n2)c2ccc(C(F)(F)F)cc2)CC1 |
158,124,896 | C1CCOC1.C[Si](C)(C)CCOCn1ccnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1.C[Si](C)(C)CCOCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.N#CSC(=O)Cc1ccccc1.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncc[nH]4)sc23)c(F)c1 |
160,893,955 | CC(C)(C)OC(=O)Nc1nccc(Cl)c1C=O.CC1(C)CN(C(=O)CBr)C1.COC(=O)CC(=O)NCc1ccc(Cl)cc1.COc1ccnc(N)c1C=O.COc1ccnc2[nH]c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc12.COc1ccnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1 |
1,566,036 | CCCCN(CC)c1ncnc2ccc(C)cc12 |
141,992,417 | C=C(C)/C(C)=C/C=C(\C)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C.C=CC1C=CC(C)=C1.CC(C)C |
22,896,116 | Cn1c(-c2cccc(-c3ccccc3-c3nc4ccccc4n3C)c2)nc2ccccc21 |
159,018,886 | CCOc1nc(C)nn2c([C@@H]3O[C@H](CC)[C@@H](C)[C@H]3F)cnc12.CCOc1nc(C)nn2c([C@@H]3O[C@H](CC)[C@@H](C)[C@H]3F)cnc12.CCOc1nc(C)nn2c([C@@H]3O[C@H](CC)[C@@H](C)[C@H]3F)cnc12.CCOc1nc(C)nn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cnc12.COc1nc(C)nn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cnc12 |
13,223,008 | CC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@H](N2CCCC2)[C@@H]1O |
129,142,941 | C=C(C)C(=C)OCCCc1ccc(/C=C(\C=O)c2ccc(OC)cc2)c(OC)c1 |
164,114,029 | CO[NH+]([O-])c1ccccc1S(=O)(=O)N(C)CCCCCNC(=O)OC(C)(C)C |
169,244,813 | Cc1cccc(Oc2ccc(-c3c4n(c5ncnc(N)c35)CCN4C[C@@H]3CCNC3)cc2F)n1 |
23,155,218 | CN1CCN(Cc2cc(NC(=O)Nc3ccc(-n4cnc5ncnc(N)c54)cc3)cc(C(F)(F)F)c2)CC1 |
16,661,732 | COc1cc(Cl)cc(-c2ncc(NC(=O)c3conc3C)nc2N)c1Cl |
118,857,409 | CC1=CC(F)(F)c2ccccc2C1(F)F |
137,507,064 | CC(C)=C(CCCc1nc2ccc(F)cc2o1)C(=O)/C(C)=C(/C)C=O |
92,183,045 | CC[C@@H]1c2ccc(C)n2CCN1C(=O)Nc1ccc(C)c(C)c1 |
167,136,824 | CN1CCN(CC2=NNC(c3ccc(Br)cc3)C=C2)CC1 |
100,543,000 | COc1ccc(C[C@H](Oc2ccc(C)cc2)C(=O)O)cc1 |
134,406,270 | CC/C=C(\N)N(C)CCNCC |
42,158,477 | CN(Cc1ccon1)C[C@@]1(O)CCCN(CC(C)(C)C)C1=O |
166,157,680 | [CH2-]CC[CH-]c1ccccc1Cl.[Mn+2] |
20,927,790 | CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 |
141,321,705 | CCCCOC(=O)Nc1nc(=O)n(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1F |
138,500,370 | C=C(NCCCCCOCC(C)=O)OCC1c2ccccc2-c2ccccc21 |
117,640,270 | CCCCOc1cc(OCCCC)c2c(c1)OC(c1ccc(OCCCC)c(F)c1)[C@H](O)C2 |
59,875,688 | C/C=C(\CC)C(C)(C)CO |
67,531,040 | Cc1nc2c(/C=C/C(=O)O)cccn2n1 |
169,970,552 | CCCC(C(=O)NC=O)N1Cc2cc(NCCC3CCN(c4ncc(-c5cccc(Cl)c5)cc4C(F)(F)F)CC3)ccc2C1=O |
58,001,423 | Cc1ncc2c(n1)-c1c(Br)ccc(C)c1C2 |
121,265,542 | O=C(O)c1cccc(C2c3ccccc3-n3cncc32)c1 |
123,272,248 | [O-][S+](c1ccc2nccc(Nc3ccc4scnc4c3)c2c1)C1CCOCC1 |
91,600,174 | C[C@@H]1Cc2[nH]cc(C(=O)Nc3cc(C4CC4)nn3C)c2-c2nccn21 |
122,432,104 | C/C=C/[C@@H](C[C@@H]1O[C@](O)(C[C@H](C)O)C[C@H](O)[C@H]1NC(=O)NCCC(=O)O)OC1OC(C)C(O)C(C)C1O |
143,504,829 | CC(=O)C1(NC(=O)c2ccc(C(C)N)cc2)CCCCC1.CNCCC(C)NCCOC |
155,430,494 | c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cc4ccccc4c4oc5ccccc5c34)nc(-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1 |
141,625,743 | Cc1cc(-c2nc(CN3CCN(C(=O)O)CC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 |
170,739,031 | CC(=O)Nc1cccc(Cc2ccc(C(C)C)s2)c1.[H][H] |
70,598,581 | C=CCC1=Cc2ccccc2C(=C2CCN(CC=C)CC2)c2ccsc21 |
141,526,837 | CCC=C(OCC=O)C(=O)OCC |
146,598,025 | COC(=O)CC(SCCNCCCNC[C@H](O)C(C)(C)COC(=O)CN)C(=O)OC |
68,903,121 | OC[C@@H](O)[C@H](c1ccccc1Cl)n1ccc2ccccc21 |
88,398,068 | CCCCCCCCCCCCCCCCCC(=O)N(CCO)OCC |
117,988,097 | CS(=O)(=O)N1CCN(C(=O)c2cc3c(N4CCOCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1 |
100,726,489 | COCCCC[C@@H](Nc1ncnc2onc(C)c12)c1ccccc1 |
20,090,551 | O=C(Nc1ccc(C(=O)c2ccc(O)cc2)cc1)Oc1ccc2ccccc2c1 |
26,435,173 | COc1ccccc1Nc1nc(N)nc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1 |
2,777,495 | FC(F)(F)[se+]1c2ccccc2c2ccccc21 |
163,639,169 | CSN=CC1CC1C |
89,231,713 | CON(C)C(=O)[C@@H]1C[C@@H](NC(=O)C2CC=C(Cl)S2)CN1C(=O)c1cc2c(s1)CCN(C)CC2 |
139,720,912 | CCOC(=O)C(CC(=O)O)CN(Cc1ccccc1)Cc1ccccc1 |
167,066,409 | CCOCc1nc(CO)c(-c2ccccc2)n1CC(C)C |
87,317,980 | CCOC(=O)C1CC2CC(C1NC(=S)NC(C)c1ccc(OC)c(OC)c1)C2(C)C |
95,725,741 | O=C(c1cnn2c1CCCC2)N1CCn2cccc2[C@@H]1c1cccnc1 |
170,941,235 | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ccccc4)ccc23)nc2ccccc21.Cc1cnc(-c2ccccc2)cc1CC(C)C.[Ir] |
68,886,817 | Clc1ccc2c(c1)CCc1ccccc1/C2=C\Br |
144,069,394 | C=CCN(c1ccc(C(=O)NNC)cc1Cl)C(C)C.CC.CC1(C)NC(COc2cc(Cl)c(C=O)cc2F)CO1 |
58,552,604 | CCC1CCCC(C2CCCC2)CCCC(CC(C)C)C1C |
166,050,187 | CCOCC(C(=O)N(CCCC[Si](OCC)(OCC)OCC)CCOC[Si](OCC)(OCC)OCC)N1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(COCC)C(=O)N(CCOC[Si](OCC)(OCC)OCC)CCOC[Si](OCC)(OCC)OCC)C5=O |
18,069,584 | Cc1nc2ccccc2n1Cc1ccc(N)cc1 |
69,409,309 | NC(=O)C1=CC=CNS1 |
46,950,043 | CCOc1ccc2[nH]c(=O)c(CNc3cc(C(C)C)c(OC)cc3C)cc2c1 |
95,590,467 | O=C(CCc1nc(-c2ccccc2)no1)N1CCC[C@@H]2CCCC[C@@H]21 |
110,079,131 | CCOCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 |
29,993,229 | Cc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)ccc2Cl)cc1C |
18,360,517 | NC(=O)c1c(NC(=O)C2CCCCC2)ncn1Cc1ccccc1 |
68,276,352 | Cn1cnc2ccc(CNC(=O)N3CCC(Cc4ccccc4)CC3)cc21 |
145,298,477 | C=C(C)C(=O)OCCCCCCOc1ccc(C=O)cc1.CC.CC |
97,620,809 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C[C@@H](NC(C)=O)C2 |
22,169,938 | Cc1oc(-c2ccccc2)nc1CCOc1cccc(C(Cl)C#N)c1 |
70,573,702 | NC(=O)c1n[nH]c([C@H]2O[C@H](CO)[C@]3(O)C(=O)[C@]23O)n1 |
163,380,225 | Cc1oc2ccc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC(C)CO |
54,735,543 | Cc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3ccccc3N1)c(=O)n2Cc1ccc(F)cc1 |
129,061,012 | COc1ccc(-c2c3ccccc3c(-c3cc4ccccc4cn3)c3ccccc23)c2ccccc12 |
159,827,047 | CC(C)OCCOCCCC(=O)C(C)C |
155,516,772 | C=C1C(=O)OCC1C(O)c1cn(C(=O)C2CC2)c2ccc(Cl)cc12 |
224,784 | Nc1c(Cl)ccc2cccnc12 |
134,275,967 | C=C1CC/C1=C/C(=C\C)C(=C)CSCC(=C)C(C)(CC(C)(C)C)C(C)(C)C |
12,937,382 | CC(C)=CC(=O)C(C)=C(C)C |
89,076,825 | N#CNC1=Nc2cc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)n4nccc4n3)ccc2OC1 |
53,953,057 | COC(=O)C(C=C(C)C(=O)O)(CC=C(C)C(=O)O)C1CN1 |
97,544,800 | Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1 |
86,310,048 | C#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC |
137,221,602 | Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(F)cn3)C2)CN4)ccn1 |
142,542,697 | COC(=O)c1cc(Br)c(F)cc1OCCCCn1cnnc1-c1cccc(N)n1 |
96,375,754 | CC(C)n1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1 |
170,387,738 | CC(C)(C)[S+]([O-])/N=C\c1cc(OC2[C@H]3CCC[C@@H]23)nc(-c2ccc(F)cc2)c1 |
4,345,816 | Cc1cc2cc(CNC(=O)c3ccc(F)c(F)c3)ccc2n1C |
25,341,595 | C[C@H](O)CNc1nc2ccccc2n1CC(=O)Nc1ccccc1 |
16,288,926 | CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1OCC(C)C |
71,554,181 | CNC(CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O |
59,847,610 | C=CC(=O)CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H]4COC5C4OC[C@@H]5OC(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OC(=O)OCCCCCCOC(=O)C=C)cc6)cc5)cc4)cc3)cc2)cc1 |
146,607,638 | [H]N=S1(=O)N[C@@H]([C@@H](C)CCc2ccc(OC)cc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1 |
159,716,881 | CS(=O)(=O)C1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)cc5)CCC4)no3)cn2)C1.CS(=O)(=O)N1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)cc5)CCC4)no3)cn2)CC1.Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)cn5)cc4)CCC3)no2)cn1.Nc1ncc(-c2ccc(C3(c4noc(-c5cncn5C5COC5)n4)CCC3)cc2)cn1 |
40,944,602 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1 |
97,384,011 | O=C1NC2(CCN(C(=O)c3ccco3)CC2)C[C@@H]1c1cccnc1 |
121,251,857 | COc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)c(F)c1 |
137,547,196 | C=C[C@@]1(C)CC(=O)C2[C@@]3(C)CCCC(C)(C)C3[C@H](O)[C@H](OC(=O)CCC(=O)NCCNC(=O)CCc3ccc4n3C(F)(F)n3cccc3C4)[C@@]2(C)O1 |
129,287,772 | C[C@H](Nc1ncc(F)c(N2C(=O)OCC2[C@@H](C)O)n1)C1CCN(c2ccnc(C(C)(C)C(F)(F)F)c2)CC1 |
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