CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,428,754 | COCCOc1cc(NSc2ccccn2)c2[nH]c(C(=O)NCC(SCc3ccccc3)C(O)O)cc2c1 |
142,727,590 | O=C(NCCCc1ccccc1)NNC(=O)c1ccncc1 |
58,758,357 | Clc1nc(Cl)c2ncn([C@H]3C[C@H](OCc4ccccc4)C4(COCc5ccccc5)C[C@H]34)c2n1 |
70,140,374 | C[C@@H]1CC[C@@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1 |
90,063,170 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCOCCOCCNC(=O)CC12CC3CC(CC(C3)C1)C2 |
142,295,132 | Cc1c(C(=O)C(=O)NC23CC2(C#N)C3)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2 |
143,967,633 | N#Cc1cc(-c2cc(OC3CCNCC3)c3cnccc3c2)ccc1F |
144,831,346 | CC.CN1C(C)(C)CNC1(C)C |
156,527,834 | O=C(O)CNc1ccc(I)c2c1C(=O)N(C1CCC(=O)NC1=O)C2 |
138,635,870 | Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CC=C(c2nccc(C#N)n2)CC1 |
140,427,853 | CCCCCCCCC/C=C(\C)C(N)=O |
146,668,363 | O=C(Nc1cc(Cl)cc(C2CCOC2)c1)c1cc(N2CCCS2)cc(Cl)c1Cl |
167,610,364 | CC(C)(C)OC(=O)N1CC=C(c2cccc3[nH]c(=O)oc23)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2cccc3[nH]c(=O)oc23)CC1.CC(C)(C)OC(=O)N1CCC=C(c2ccc3[nH]c(=O)oc3c2)C1.CC(C)(C)OC(=O)N1CCCC(O)(c2ccc3[nH]c(=O)oc3c2)C1.Cn1c(=O)oc2cc(C3=CCN(C(=O)OCc4ccccc4)C4(COC4)C3)ccc21.Cn1c(=O)oc2cc(C3=CCN(C(=O)OCc4ccccc4)CC3)ccc21.O=C(OCc1ccccc1)N1CC=C(c2ccc3[nH... |
41,030,725 | CCOC(=O)c1ccc(CN2C(=O)S[C@H](Nc3ccc(C(=O)OC)cc3)C2=O)cc1 |
53,658,827 | N#CCN(CP(=O)(O)O)[S+]([O-])c1ccccc1 |
143,307,535 | C/C=C\C(=CC/C(=C/OC1=CCC=C(N)C=C1)CCC)NC(=O)NC(CC)CC |
71,013,240 | CCCCOc1c(C(=O)OC)cc(C(=O)N2CCN(S(=O)O)CC2)c2cc(Cc3ccc(F)cc3)cnc12 |
169,611,390 | Fc1ccc(-c2ccc(N3CCNCC3)cc2)cn1 |
86,207,488 | COc1ccccc1NC(=O)C1CCC(Cn2cnnn2)CC1 |
69,725,828 | COc1ccc(-c2ocnc2-c2ccc(OCc3ccccc3)cc2)cc1 |
136,630,679 | CC(C)CCc1[nH]nc2cc(O)c(C(=O)N3Cc4ccc(OCCN(C)C)cc4C3)cc12 |
87,599,941 | COc1ccc(OC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)cc1.COc1ccc(OC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)CN2C#N)cc1 |
135,263,432 | Cc1cccc(N(C)C(=O)O)c1CBr |
70,447,759 | CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(C(=O)CCC(=O)O)ccc2[C@H]2CC[C@]3(C)[C@@H](C(=O)CCC(=O)O)CC[C@H]3[C@H]12 |
165,043,080 | Cc1ccc(C)c(Cn2c(C(F)F)c(CCC(=O)CCC3CCCO3)c3ccccc32)c1 |
7,202,690 | CC(=O)Nc1nc2c(Br)cccc2s1 |
20,262,767 | CCCCC(CC)Cc1ccc(C(=O)C(C)(C)O)cc1 |
170,218,487 | C/C=C\c1c(C)sc2c(-c3ccc(F)cc3)cccc12 |
118,136,646 | CCCCSC(C)C(=O)c1ccc(C2CCCCC2)cc1 |
161,256,632 | CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cn5ccccc5n4)nc23)C(=O)N1 |
68,134,906 | O=[N+]([O-])c1ccc2c(c1)CCN2C1=NCCC1 |
70,968,923 | C/N=C(\N=N\N)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccsc12 |
86,623,440 | COc1ccc(Cl)cc1C(=N/C#N)/N=c1\sc(C(C)(C)C)cn1CC1(OC(C)=O)CCC1 |
66,586,439 | C=CC[C@H](c1ccccc1)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)OCC1Cc1ccccc1 |
130,316,274 | CCCCCCCCCCCCCCCCCCOC(=O)C(CNC(=O)C1(OC)CC1)NC(=O)CCCCCCCCCCCCCCCCC |
25,130,657 | Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)cc1N1CCCCC1=O |
166,805,896 | Cc1cc(-c2ccccc2)ccc1N1c2cc3c(cc2C2c4ccc(C(C)(C)C)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c42)C(C)(C)CC3(C)C |
95,680,294 | CO[C@@H](C(=O)NCCc1cc(Cl)cc(Cl)c1)c1ccccc1 |
18,929,301 | COc1ccccc1P(CC(C)(O)CP(c1ccccc1OC)c1ccccc1OC)c1ccccc1OC |
22,272,288 | Cc1nn(Cc2cc(Cl)ccc2C(=O)C2C(=O)CCCC2=O)c(=O)n1C |
787,339 | Cc1cc(NC(=O)CC(C)C)no1 |
60,316,950 | CCc1cc(NNC(=O)C2CC2)nc(-c2ccccn2)n1 |
158,956,712 | CSC1CC(=O)N(CCCCCCNCC(=O)Nc2cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)Nc3ccccc3)C(C)C)C(C)C)ccc2OCc2cnc([N+](=O)[O-])n2C)C1=O |
165,133,581 | CN1CCC(O)(c2cc(C3CC3)cn3cc(CN)nc23)CC1 |
58,938,338 | CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NCC3CCNCC3)nc12 |
122,461,829 | COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1C(=O)NCc1ccc(COc2cccc([C@@](O)(C(=O)O)c3ccccc3CC3CCN(Cc4ccccc4)CC3)c2)cc1 |
69,535,062 | COC1=CC=CC2COC(=O)N(C3CCN(S(=O)(=O)c4ccc(Cl)c5ccccc45)CC3)C12 |
142,698,251 | CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=NN(c3cccc(C(F)(F)F)c3)C(=O)C2)c1 |
144,191,283 | C=C/C(=C\C=C/C1COc2cc(/C=C/C(=O)N(C(C)C)C(CC)CCC)ccc21)N(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1 |
1,844,317 | CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@H](C)C[C@@H](C)C3)c2cc1OC |
124,082,242 | C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(N4CCOCC4)c4ccccc34)CN2C(=O)C[C@H](C)C1 |
146,399,835 | Cc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCO)ccc2S1(=O)=O |
139,533,767 | CC1=C(C#N)C(c2cc3c(N)n[nH]c3c(C(F)(F)F)c2F)C(C#N)=C(C)N1C |
69,289,256 | COc1cccc2nc(Sc3nc4c(N)ncnc4n3CCNCC(C)C)sc12 |
73,877,986 | C(C=Cc1ccc(N(c2ccc(-c3c4ccccc4cc4ccccc34)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)=C(c1ccccc1)c1ccccc1 |
58,483,277 | O=C(O)c1cc(CNC(=O)C(F)(F)F)ccc1Cl |
27,243,311 | CNCC#CCOc1cc(C)ccc1C |
89,801,341 | CCC1CC(Oc2ccc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2)CCN1C(=O)O |
164,943,430 | c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cccc5c4[se]c4c(-c6cc7ccccc7c7ccccc67)cccc45)n3)ccc2c1 |
157,121,197 | CN.CNC(=O)c1ccc(C)c(-n2c(C)cc(O)c(Br)c2=O)c1.CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.Cc1ccc(C(=O)n2ccnc2)cc1-n1c(C)cc(O)c(Br)c1=O.Fc1ccc(CBr)c(F)c1 |
2,164,114 | Cc1cc(C)cc(NC(=O)c2c(-c3ccccc3)noc2C)c1 |
86,344,031 | CC1(C)CNC(=O)C2=C1Nc1ccc(OC(F)(F)F)cc1S2 |
150,690,468 | C1CSOC2(C1)CC2 |
156,087,089 | CCCCCC(O)c1sc2ccccc2c1/C=C/[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC |
165,344,700 | OCc1ccc([C@H]2CCN(Cc3ccccc3)C[C@@H]2O)cc1 |
63,196,864 | CC(=O)C(C)c1ccc(S(C)(=O)=O)cc1 |
6,159,547 | O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 |
56,864,358 | CCc1cc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)[nH]n1 |
156,053,820 | CCCC(C)(C)c1cc(C2CC2)nn1C |
125,677,774 | Cc1ccccc1Oc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 |
132,049,297 | C=CC(=O)NC1COCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CC3CCN(C(=O)/C=C/CN(C)C)C3)c2n1 |
137,635,298 | CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(=O)OC)cc1)[C@@H]23 |
137,464,271 | O=C(Nc1ccc(C2(c3nc4ccc(Cl)cc4[nH]3)CCC2)cn1)c1cccc(Cl)c1 |
58,827,091 | CCOc1ccccc1-c1ccccc1C1CCCc2cncn21 |
50,824,560 | CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)NCCC4=CCCCC4)cc32)no1 |
118,567,511 | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1cnc2[nH]c(=O)ccc2c1 |
57,760,812 | CC#CCn1c(N2CCCC(N)C2)nc2ccn(Cc3nc4c(c5ccccc35)OCCC4)c(=O)c21 |
169,866,363 | CNC(C(Cl)(Cl)Cl)C(C)(O)c1ccc2ccsc2c1 |
159,037,679 | C=CCOC1CC(n2cc(C#CCN)c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.C=CCOC1CC(n2cc(C#CCNC(=O)CCSSCCNC(=O)CCCCC[N+]3=C(/C=C/C=C4/N(CC)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)[O-])ccc43)c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCSSCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)... |
92,165,212 | CN1CCC[C@H]1c1cccc(Br)c1 |
13,112,522 | COc1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1 |
157,258,177 | NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3ccc4c(c3)CNC4=O)cc2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)CC1 |
16,861,197 | COc1ccc(N2CCn3c2nnc(C(=O)NCc2ccc(C)cc2)c3=O)cc1 |
68,944,686 | COc1ccc(F)cc1-c1nc2c(Cl)cccc2cc1CN1CNc2ncncc21 |
90,078,946 | CC(O)C1Cc2ccc(Cl)cc2C1=O |
18,178,212 | C/C=C/Cc1cc(C/C=C/C)c(OCCC)c(/C=C/C(=O)c2ccc(N)cc2)c1O |
125,617,679 | CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 |
88,022,221 | C=C(CCP(=O)(OCCCC)OCCCC)C(=O)O |
153,339,690 | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl |
68,951,605 | C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)C(C)(C)C |
170,046,831 | CC(C)(C)OC(=O)N1CCc2cc(SCc3ccccc3)ccc2C1C(=O)Nc1ccc(C(C)(C)O)cc1 |
92,133,205 | Nc1ncc(-c2ccccc2[N+](=O)[O-])o1 |
108,187,283 | CCNc1ccc(Br)nc1C |
67,390,800 | CCC(C)Oc1cc2c(-c3ccc(Cl)cc3)onc2cc1OC |
89,340,921 | C[C@@]12CC[C@@H](c3ccc(O)cc3Cl)[C@H](c3ccc(CI)cc3)[C@@H]1CNC2=O |
10,667,889 | CCCCOc1cc(C#CC(C)(C)O)c(OCCCC)cc1C#CC(C)(C)O |
16,828,757 | COc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NCc3cccc(OC)c3)s2)cc1 |
87,813,083 | CCCO/N=C(/COc1cccc(CC(=O)O)c1)c1cc(-c2ccc(C(F)(F)F)cc2)no1 |
157,564,602 | CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4ccccc34)cc2-c2c1ccc1ccccc21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)cc2-c2c1ccc1ccccc21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4-c4ccc5oc6ccccc6c5c4)c4ccccc34)cc2-c2c1ccc1ccccc21 |
57,266,136 | CCOc1ccc([Si](C)(C)CC(OC(C[Si](C)(C)c2ccc(OCC)cc2)c2cccc(Oc3ccccc3)c2)c2cccc(Oc3ccccc3)c2)cc1 |
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