CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,254,357 | CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ncc45)c3)cc2C(F)(F)F)CC1 |
170,163,142 | COC(=O)c1cnc2c(C3=CCC(F)(F)CC3)cccc2c1 |
160,214,022 | CCC(C)(CC(C)(CC(C)(C)C(=O)OC1C(O)C2CCC1C1C(=O)OCC21)C(=O)O)C(=O)OC(C)(C)C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC1C(OC)C2OC1C1C(=O)OCC21)C(=O)O)C(=O)OC(C)(C)C |
136,508,812 | CC1(Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CCCNC1 |
8,945,348 | C=CCn1c(SCC(=O)c2cc(C)sc2C)nnc1-c1ccncc1 |
24,865,594 | CC1CCC(C(=O)N(c2oc(-c3ccc(-c4cc5ncccn5n4)cc3)cc2C(=O)O)C2CCOC2)CC1 |
87,273,392 | CC(C)(C)C(Cn1ccc2ncnc(Cl)c21)OC(N)=O |
160,697,645 | C.C=C(C)C(=O)OCC(CO)CCCOc1ccc(-c2ccc(-c3ccc([Si](C)(C)CCCC)c(F)c3F)c(F)c2F)cc1 |
129,582,729 | O=C(Cc1ccncc1)N1CC[C@](O)(COc2ccccc2)C1 |
145,193,173 | C=C1CCN([C@@H](C)COc2cnc(C3Oc4ccc(O)cc4C(C)=C3c3cccc(O)c3)cn2)C1 |
28,580,447 | CN(C(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)C1CCCC1 |
100,271,325 | CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 |
167,306,142 | C[C@@H](C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)OC(C)(C)C)cc1N |
121,447,829 | C1CCOCC1.c1ccc2n[nH]nc2c1 |
23,499,911 | C=C[Si](C=C)(C=C)O[Si](C)(C)O[Si](C)(C)C |
144,072,033 | CCC(CCNCC(=O)O)c1nc2c(-c3cnn(C)c3)cnn2c(N)c1Br |
155,704,435 | C=C(C)CN(C/C(=C/CC=CCBr)CC(=C)OC)C(=O)N[C@@H](C)/C=C(OCCCCC)\C(=C/C)OC.CC |
144,432,116 | CCN(CCNC)CCC1=CC=CCC=C1 |
145,284,685 | O=C1c2cc(SN3CCCCC3)cnc2-c2ncc(SN3CCCCC3)cc21 |
158,747,051 | COC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21.COC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12.COC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)c2ccc(O)cc21.COC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21.COC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)C=CC... |
154,399,065 | O=[N+]([O-])C(Cl)=C1CCCN1 |
157,500,840 | CC(N)=C(Cc1c[nH]c2ncccc12)/C(C)=N/Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C |
73,048,258 | O=C(O)C(Cc1ccccc1)=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1 |
70,839,446 | CCCCOc1c(C)c(/C=C/C2CCN(C(=O)COC)CC2)nc2ccccc12 |
145,180,283 | CC1(C)c2ccccc2-c2cc3c(cc21)c1c2ccccc2sc1n3-c1ccc(-c2nc3ccccc3n3c2cc2ccccc23)cc1 |
69,838,612 | COc1ncc(/C(C#N)=C/c2c(Cl)cncc2Cl)cc1OCCCO |
142,663,326 | NCc1cccc(CC(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c2ccccc2F)c1 |
140,270,773 | O=S(=O)(O)c1cc(-c2cc(S(=O)(=O)O)c(Br)cc2S(=O)(=O)O)c(S(=O)(=O)O)cc1Br |
52,298,313 | CCOc1ccccc1NC(=O)CO/N=C(\N)c1ccnc(N2CCCCC2)c1 |
161,884,579 | CC(=O)Nc1ccnc(=O)[nH]1.CC[C@@H](O)Cn1ccc(NC(=O)O)nc1=O.CC[C@@H]1CO1.CF.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C.[C-]#[N+]CCOP(O[C@H](CC)Cn1ccc(NC(C)=O)nc1=O)N(C(C)C)C(C)C |
129,597,240 | O=C(Nc1nc([C@@H]2CCCN2Cc2ccccn2)cs1)c1ccc(F)cc1 |
130,188,613 | c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6c6c(oc7ccc8ccccc8c76)c5c4)c3)c3ccccc23)cc1 |
161,425,999 | C=C(C(=O)O)C(=O)O.C=C(C(=O)O)C(=O)O.OCC=CCO |
10,367,509 | CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)Nc1ccccc1 |
51,354,213 | Oc1ccc2nc(-c3c[nH]c(F)c3)sc2c1 |
100,745,860 | COC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1C |
124,282,550 | CC(C)c1cc(N2Cc3ccccc3CC2(C)C)nc(Nc2ccccc2)n1 |
144,485,130 | COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(C6C=CC(C)=CC6)cc5)no4)cc3)cc2)c(C(F)(F)F)c1 |
121,437,754 | CC(=O)C(C)C[C@H]1NC(=O)N(C)C1=O |
143,777,625 | CC/C=C1/C(C#N)=CN2c3c(c(F)c(C)c(N)c31)CCC2(C)C |
134,809,236 | CC(C)CCNC(=O)c1cnc2n1CCN(Cc1cccc(C#N)c1)CC2 |
145,745,095 | CC(C)(C)c1cc(C2CCOCC2)[nH]n1 |
161,729,164 | CC(C)N(CN(c1nc(Cl)nc(N(CN(c2nc(Cl)nc(Cl)n2)C(C)C)C(C)C)n1)C(C)C)c1nc(Cl)nc(Cl)n1.CC(C)NCCCCCCNC(C)C.Clc1nc(Cl)nc(Cl)n1 |
98,157,644 | CC1(C)[C@]2(C(=O)Nc3ccccc3[N+](=O)[O-])CC[C@]1(C)C(=O)C2 |
99,659,415 | Clc1cccc(Cl)c1CN/N=C\c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1 |
67,146,867 | COC(=O)CCc1ccc(OCc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)cc1 |
96,399,500 | COC(=O)c1cccc(C(=O)N2CCN(c3ccccc3C)C[C@H]2C)c1 |
67,819,301 | NC1CC(O)(C(=O)N[C@@H]2C[C@H](N)C(O[C@H]3O[C@H](CNCCO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)C1 |
170,549,729 | Cc1ccc(C(=O)CCCC(=C(F)F)c2ccc(C)cc2)cc1 |
154,411,837 | COC(=O)Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 |
142,316,493 | CCOC(=O)c1cc(-c2ccc(C)cc2F)c2c(n1)OC(C1CC1)CC2 |
156,772,707 | CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3ncc(C(F)F)n3)c(C(F)(F)F)c2)cnc2ccc(Cl)nc12 |
132,055,295 | COC(=O)c1ccccc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1 |
11,862,715 | CCO[P@@](=O)(C#CC(C)(C)C)[C@H](Nc1ccccc1)c1ccccc1 |
140,118,321 | CCOC(=O)CCc1ccc(Oc2cc[nH]c(=S)c2C#N)c(Cl)c1 |
129,046,202 | CCC(=O)C(C)CCN(CCSC(C)(C)C)C(C)(C)C |
57,340,574 | CC(=O)Oc1ccc(C(=O)OC2C/C=C(\C)CCCC(C)(C)[C@H](OC(C)=O)/C=C/2C)cc1 |
5,481,736 | CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1 |
69,008,474 | CC1CN([C@H](c2ccc(F)cc2)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)[C@@H](O)O1 |
92,437,768 | O=C(Cc1ccc(F)cc1)N1CCC(c2noc(-c3ccccn3)n2)CC1 |
159,352,189 | Nc1ccnnn1.Nc1nc(N)nc(N)n1 |
169,324,564 | CC1=CC(=O)N(c2cccc(C(=O)O)c2O)C1=O |
1,993,882 | CCCSc1nc(NCCc2ccccc2)c2c3c(sc2n1)CO[C@@](C)(CC)C3 |
163,398,008 | Cc1cccc(CC2(C(=O)N[C@@H](CC(C)C)B(O)O)CC(CNC(=O)c3cc(C)nn3C3CCOCC3)=NO2)c1 |
7,815,401 | Cc1cccc(C(=O)O[C@H]2CCOC2=O)c1C |
17,951,259 | Cc1ccc(Oc2ccccc2S(=O)(=O)NC(C)(Cc2c[nH]c3ccccc23)C(=O)NC(c2ccccn2)C2CCCCC2)cc1 |
25,604,753 | C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(C)(=O)=O)cc1 |
156,323,819 | CC(C)(C=O)OCCCCCCCOc1ccc(-c2ccn[nH]2)nc1 |
23,504,078 | CC(C)CC(C)OOC(C)CC(C)C |
168,832,922 | O=C1CCC(N2Cc3c(NC(=O)CCNCCOCCOCCn4cc(C5(Cc6cccc(Nc7nccs7)n6)CCC(Oc6cccc(Cl)c6F)CC5)nn4)cccc3C2=O)C(=O)N1 |
146,528,050 | O=S(=O)(Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F)c1ccc(OC(F)(F)F)cc1 |
125,489,090 | O=C1C[C@@](O)(c2ccccc2)[C@H]2CCCCN12 |
147,031,488 | c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4sc5ccccc5c43)nc3c2ccc2ccccc23)cc1 |
45,869,633 | Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSCc2ccc(F)cc2Cl)c1C |
140,913,295 | CCc1c(C(=O)OC)csc1NN |
170,371,760 | CC/C=C\c1sc2cccc(S)c2c1CCC |
58,576,375 | CCCc1ccc(CCCCCCCCc2ccccc2)cc1 |
68,868,512 | CCN(CC)C(=O)C(C)c1c[nH]c2ccccc12 |
156,975,193 | CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C |
69,259,615 | N#Cc1cnc2ccc(NCc3cnc[nH]3)cc2c1Nc1ccncc1 |
67,876,159 | CCCCCCCC/C=C\CCCCCCCCN1CN(CCCN(CC)CC)CN(CCCN(CC)CC)C1 |
129,736,298 | CCOPON=CC#N |
572,203 | CC1COC(c2ccccc2)OC1CO |
146,370,230 | c1ccc(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4c(ccc5cc(N6c7ccccc7Sc7c6n(-c6ccccc6)c6ccccc76)ccc54)c3)cc2)cc1 |
140,645,715 | COc1cc(C(F)F)cc(-n2c([C@H](C)NC(=O)OC(C)(C)C)nc3cccc(Cl)c3c2=O)c1 |
143,966,735 | CN.CO[n+]1cccc(C=O)c1 |
97,601,802 | CSc1nsc(NC(=O)N[C@H]2C[C@H]2C)n1 |
135,259,386 | NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NS)C(=O)Nc1ccc(CCC(=O)I)cc1 |
142,915,053 | C#C.CCN(Cc1ccc(OCCN(C)CC2CCOCC2)c(F)c1)c1cccc(OC)c1.Oc1ccc2c(c1)CCCC2 |
45,908,272 | Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1 |
144,609,239 | CC1(C)c2c(ccc3ccccc23)-c2c1c1ccccc1n2C1=c2ccccc2=CCN1 |
88,896,672 | C#CCn1c(=O)c2c(nc(-c3ccc(OC)c(OC)c3)n2C)n(COC(=O)C(C)(C)C)c1=O |
23,103,700 | Nc1ccc(C(=O)N2CCC(COc3ccc4c(c3)CN(N)CC4)(C(=O)O)CC2)cn1 |
137,451,487 | C=C(C)[C@@H]1CC[C@]2(NCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7ncccc7C#N)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
11,509,055 | CNc1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1 |
125,832,774 | CCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1Cl |
166,872,114 | O=C1Nc2cc(O)cc(C3CCC3)c2Nc2c1cccc2C1CCC1 |
117,685,324 | CC(=O)N1CC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(C(C)C)n2)C1 |
160,151,480 | Cc1oc(CN2CCOCC2)cc1C(=O)Nc1cn[nH]c1-c1nc2ccccc2[nH]1.O=C(Nc1cn[nH]c1-c1nc2c3c(ccc2[nH]1)OCCO3)c1c(F)cccc1F.O=C(Nc1cn[nH]c1-c1nc2cc(Cl)c(F)cc2[nH]1)c1c(F)cccc1F.O=C(Nc1cn[nH]c1-c1nc2cc3c(cc2[nH]1)OCO3)c1c(F)cccc1F.O=C(Nc1cn[nH]c1-c1nc2ccccc2[nH]1)c1cc(-c2ccccc2)cs1.O=C(Nc1cn[nH]c1-c1nc2ccccc2[nH]1)c1cnn2ccccc12 |
70,492,119 | CCCCO.Cc1[nH]c2ccc(OC(=O)c3ccccc3)cc2c1C(=O)NC1CCN(CCc2ccccc2)CC1 |
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