smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1C=NN2C=C(SN12)C=CO | CN=c1cnn2cc(C=CO)sn12 | false | CCCC1CC2CCC(CC)C2C1 | N=c1cnn2ccsn12 | 196.235 | 49.6678 | 0.5545 | 6 | 1 | 21 | 54.3 |
CC1C2CC1(CS(=O)(=O)O2)C(C)=O | CC(=O)C12CC(OS(=O)(=O)C1)C2C | false | CC(C)C12CC(CC(C)(C)C1)C2C | O=S1(=O)CC2CC(C2)O1 | 204.247 | 45.5548 | 0.3302 | 4 | 0 | 25 | 60.44 |
CC1CC2C(CN(O1)C(N)=S)N2C | CC1CC2C(CN(C(N)=S)O1)N2C | false | CC1CC(C(C)C)CC2C(C)C2C1 | C1CC2NC2CNO1 | 201.295 | 53.9944 | -0.0616 | 3 | 1 | 28 | 41.5 |
NC1=C(C=CCC(=O)CO)C=CS1 | Nc1sccc1C=CCC(=O)CO | false | CCC(C)CCCC1CCCC1C | c1ccsc1 | 197.259 | 54.4752 | 1.295 | 4 | 2 | 24 | 63.32 |
CNC(CC1=CC=NO1)S(O)(=O)=O | CNC(Cc1ccno1)S(=O)(=O)O | false | CCC(CC1CCCC1)C(C)(C)C | c1cnoc1 | 206.223 | 44.6033 | -0.3496 | 5 | 2 | 23 | 92.43 |
CCN(C)C1=CN(C=C1Cl)C(C)=C | C=C(C)n1cc(Cl)c(N(C)CC)c1 | false | CCC(C)C1CC(C(C)C)CC1C | c1cc[nH]c1 | 198.697 | 59.39 | 3.0882 | 2 | 0 | 28 | 8.17 |
CC(C)=NNC(=S)N(O)C(=C)CO | C=C(CO)N(O)C(=S)NN=C(C)C | false | CCC(C)C(C)C(C)CCC(C)C | 203.267 | 54.368 | 0.4539 | 4 | 3 | 26 | 68.09 | |
NC1CC(CC=C)N(C1)S(N)(=O)=O | C=CCC1CC(N)CN1S(N)(=O)=O | false | CCCC1CC(C)CC1C(C)(C)C | C1CCNC1 | 205.283 | 51.0076 | -0.8324 | 3 | 2 | 28 | 89.42 |
CNC1=C2OC=CC2=C(NC=O)S1 | CNc1sc(NC=O)c2ccoc12 | false | CCCC1CC(CC)C2CCCC12 | c1cc2cscc2o1 | 196.231 | 53.3244 | 2.1043 | 4 | 2 | 21 | 54.27 |
NC1=NSC2=C1COC(=C)CC=C2 | C=C1CC=Cc2snc(N)c2CO1 | false | CC1CCCC2CCC(C)C2CC1 | C=C1CC=Cc2sncc2CO1 | 194.259 | 54.1064 | 2.1725 | 4 | 1 | 23 | 48.14 |
ClC1=C(C=C)N=CC2=C1CC=CC2 | C=Cc1ncc2c(c1Cl)CC=CC2 | false | CCC1CCC2CCCCC2C1C | C1=CCc2cnccc2C1 | 191.661 | 55.886 | 3.0328 | 1 | 0 | 23 | 12.89 |
CN(C)CC1=C(C)C(Cl)=C(N1)C=C | C=Cc1[nH]c(CN(C)C)c(C)c1Cl | false | CCC1CC(CC(C)C)C(C)C1C | c1cc[nH]c1 | 198.697 | 58.0217 | 2.68112 | 1 | 1 | 28 | 19.03 |
CC1C(CC=C)C2=C(O)C(=O)SN12 | C=CCC1c2c(O)c(=O)sn2C1C | false | CCCC1C(C)C2CC(C)C(C)C12 | O=c1cc2n(s1)CC2 | 197.259 | 52.5098 | 1.8497 | 4 | 1 | 24 | 42.23 |
NC(=S)N1NC2C3OC(CC2=C)C13 | C=C1CC2OC3C1NN(C(N)=S)C23 | false | CC(C)C1CC2C(C)CC3CC2C31 | C=C1CC2OC3C1NNC23 | 197.263 | 51.7541 | -0.4853 | 3 | 2 | 24 | 50.52 |
CC1C(C)C2=CSN=C2N1C(N)=S | CC1c2csnc2N(C(N)=S)C1C | false | CC(C)C1C(C)C(C)C2CCCC21 | c1snc2c1CCN2 | 213.331 | 59.2554 | 1.6987 | 3 | 1 | 24 | 42.15 |
CC1=NN=CCC2=CNC(=S)NC12 | CC1=NN=CCC2=CNC(=S)NC21 | false | CC1CCC2CCCCC(C)C2C1 | S=C1NC=C2CC=NN=CC2N1 | 194.263 | 56.9584 | 0.567 | 3 | 2 | 23 | 48.78 |
CC(O)C=CC(=O)CONC(N)=S | CC(O)C=CC(=O)CONC(N)=S | true | CC(C)CCCC(C)CCC(C)C | 204.251 | 51.7009 | -0.7427 | 4 | 3 | 25 | 84.58 | |
CC12CC1NC(=S)N2CCCCO | CC12CC1NC(=S)N2CCCCO | true | CCCCCC1C(C)CC2CC21C | S=C1NC2CC2N1 | 200.307 | 55.5695 | 0.48 | 2 | 2 | 29 | 35.5 |
OC(COC1=CC=C(S1)C=C)C#C | C#CC(O)COc1ccc(C=C)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 194.255 | 54.7448 | 1.764 | 3 | 1 | 23 | 29.46 |
OC1C2NC3CNS(=O)(=O)C3(O)C12 | O=S1(=O)NCC2NC3C(O)C3C21O | false | CC1C2CC3CCC(C)(C)C3(C)C12 | O=S1(=O)NCC2NC3CC3C21 | 206.223 | 42.0808 | -3.0609 | 5 | 4 | 23 | 98.66 |
NC1=NN=C(S1)C1=CCNCCO1 | Nc1nnc(C2=CCNCCO2)s1 | false | CC1CCC(C2CCCCCC2)C1 | C1=C(c2nncs2)OCCNC1 | 198.251 | 51.1201 | 0.081 | 6 | 2 | 23 | 73.06 |
C1CC11OC(C2CC12)C1=CN=CS1 | c1ncc(C2OC3(CC3)C3CC23)s1 | false | C1CCC(C2CC3(CC3)C3CC23)C1 | c1ncc(C2OC3(CC3)C3CC23)s1 | 193.271 | 49.502 | 2.3831 | 3 | 0 | 24 | 22.12 |
CNCC1=CC(SN1)=NC=CC=O | CNCc1cc(=NC=CC=O)s[nH]1 | false | CCCCCC1CCC(CCC)C1 | N=c1cc[nH]s1 | 197.263 | 52.2004 | 0.4089 | 4 | 2 | 24 | 57.25 |
CC12CC3C(N1)C3NC(=S)NNC2 | CC12CNNC(=S)NC3C(C1)C3N2 | false | CC1CCCC2(C)CC3C(C1)C3C2 | S=C1NNCC2CC3C(N1)C3N2 | 198.295 | 54.0958 | -0.9123 | 3 | 4 | 27 | 48.12 |
OCC(OC=CC1=NN=CS1)C=O | O=CC(CO)OC=Cc1nncs1 | false | CCC(CC)CCCC1CCCC1 | c1nncs1 | 200.219 | 46.9658 | 0.0852 | 6 | 1 | 21 | 72.31 |
C1C2NC3C2CC1NC1=CSN=C31 | c1snc2c1NC1CC3NC2C3C1 | false | C1CC2CC3CC4CC(C2C1)C4C3 | c1snc2c1NC1CC3NC2C3C1 | 193.275 | 51.9134 | 1.3601 | 4 | 2 | 24 | 36.95 |
NC(=S)NC=CC1=CCCC(=O)C1 | NC(=S)NC=CC1=CCCC(=O)C1 | true | CC(C)CCCC1CCCC(C)C1 | O=C1CC=CCC1 | 196.275 | 56.0021 | 1.0127 | 2 | 2 | 25 | 55.12 |
NC1C=CC(CNC(=S)NC=O)=C1 | NC1C=CC(CNC(=S)NC=O)=C1 | true | CCCC(C)CCC1CCC(C)C1 | C1=CCC=C1 | 197.263 | 54.9988 | -0.5696 | 3 | 3 | 24 | 67.15 |
CCC1=C(C=O)N(O)SC1=NOC | CCc1c(C=O)n(O)sc1=NOC | false | CCCC1CC(C)C(CC)C1CC | N=c1cc[nH]s1 | 202.235 | 46.831 | 0.6239 | 6 | 1 | 23 | 63.82 |
NS(=O)(=O)C(=N)NOC1(CC1)C#N | N#CC1(ONC(=N)S(N)(=O)=O)CC1 | false | CCC1(CCC(C)C(C)(C)C)CC1 | C1CC1 | 204.211 | 42.6326 | -1.21295 | 5 | 3 | 21 | 129.06 |
ON=C(CCC=C)CC1=CSC=N1 | C=CCCC(Cc1cscn1)=NO | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 196.275 | 54.4705 | 2.482 | 4 | 1 | 25 | 45.48 |
CC12CC(C=C1)C2C1=CN=C(N)S1 | CC12C=CC(C1)C2c1cnc(N)s1 | false | CC1CCC(C2C3CCC2(C)C3)C1 | C1=CC2CC1C2c1cncs1 | 192.287 | 54.6214 | 2.4049 | 3 | 1 | 25 | 38.91 |
CNC1=NCC2C(C)CN2C(=S)N1 | CNC1=NCC2C(C)CN2C(=S)N1 | true | CCC1CCC2C(C)CC2C(C)C1 | S=C1NC=NCC2CCN12 | 198.295 | 56.7534 | -0.2298 | 3 | 2 | 27 | 39.66 |
CCC1=CC(=NS1)C(CCO)=CC | CC=C(CCO)c1cc(CC)sn1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 197.303 | 56.8458 | 2.4912 | 3 | 1 | 28 | 33.12 |
NC1C2OC=CC2NC2=C1SC=N2 | NC1c2scnc2NC2C=COC21 | false | CC1C2CCCC2CC2CCCC21 | C1=CC2Nc3ncsc3CC2O1 | 195.247 | 50.4661 | 0.8495 | 5 | 2 | 22 | 60.17 |
O=CC1(NCC2=C1SN=C2)C1CC1 | O=CC1(C2CC2)NCc2cnsc21 | false | CCC1(C2CC2)CCC2CCCC21 | c1nsc2c1CNC2C1CC1 | 194.259 | 49.4197 | 1.0505 | 4 | 1 | 23 | 41.99 |
O=S1(=O)C(CC11COC2CC12)C#C | C#CC1CC2(COC3CC32)S1(=O)=O | false | CCC1CC2(CCC3CC32)C1(C)C | O=S1(=O)CCC12COC1CC12 | 198.243 | 46.7358 | -0.0358 | 3 | 0 | 23 | 43.37 |
NCC1C(O)C1CCC1=NN=NS1 | NCC1C(O)C1CCc1nnns1 | false | CCC1C(C)C1CCC1CCCC1 | C(CC1CC1)c1nnns1 | 200.267 | 48.0662 | -0.5687 | 6 | 2 | 25 | 84.92 |
CS(=O)(=O)C1C2C=CCC3NC3C12 | CS(=O)(=O)C1C2C=CCC3NC3C21 | false | CC(C)(C)C1C2CCCC3CC3C21 | C1=CC2CC2C2NC2C1 | 199.275 | 50.0805 | -0.0541 | 3 | 1 | 26 | 56.08 |
CC(C)(O)C(=O)NC1=CNC(=O)S1 | CC(C)(O)C(=O)Nc1c[nH]c(=O)s1 | false | CC1CCC(CC(C)C(C)(C)C)C1 | O=c1[nH]ccs1 | 202.235 | 49.8672 | 0.1458 | 4 | 3 | 23 | 82.19 |
OC1C2CC3C4CC(C1N34)S2(=O)=O | O=S1(=O)C2CC3C4CC1C(C2O)N34 | false | CC1C2C3C4CC1C(C)(C)C2CC43 | O=S1(=O)C2CC3C4CC1C(C2)N34 | 201.247 | 44.9396 | -1.2583 | 4 | 1 | 24 | 57.38 |
OC1CC(O)C1C(=C)C1=NSC=N1 | C=C(c1ncsn1)C1C(O)CC1O | false | CC1CC(C)C1C(C)C1CCCC1 | C=C(c1ncsn1)C1CCC1 | 198.247 | 49.0636 | 0.293 | 5 | 2 | 23 | 66.24 |
NC1C(CO)C=CC1C1=NSC=C1 | NC1C(CO)C=CC1c1ccsn1 | false | CCC1CCC(C2CCCC2)C1C | C1=CC(c2ccsn2)CC1 | 196.275 | 52.5462 | 0.7323 | 4 | 2 | 25 | 59.14 |
CC(O)C1=NC(NCC=NO)=CS1 | CC(O)c1nc(NCC=NO)cs1 | false | CCCCCC1CCC(C(C)C)C1 | c1cscn1 | 201.251 | 51.516 | 1.0683 | 6 | 3 | 24 | 77.74 |
C#CC1=C2C=C(CC#N)SN2N=N1 | C#Cc1nnn2sc(CC#N)cc12 | false | CCCC1CC2CCC(CC)C2C1 | c1cc2cnnn2s1 | 188.215 | 48.116 | 0.83818 | 5 | 0 | 17 | 53.98 |
CC(N)(C(O)=O)C1=C(C=C)C=CS1 | C=Cc1ccsc1C(C)(N)C(=O)O | false | CCC1CCCC1C(C)(C)C(C)C | c1ccsc1 | 197.259 | 53.5852 | 1.6496 | 3 | 2 | 24 | 63.32 |
CON(C=O)C1=CCC2=CSC=C12 | CON(C=O)C1=CCc2cscc21 | false | CCC(CC)C1CCC2CCCC21 | C1=Cc2cscc2C1 | 195.243 | 50.912 | 1.6649 | 3 | 0 | 22 | 29.54 |
CCC1=C2C(CN2C(=O)S1)C(C)=O | CCc1sc(=O)n2c1C(C(C)=O)C2 | false | CCC1CC(C)C2CC(C(C)C)C12 | O=c1scc2n1CC2 | 197.259 | 51.379 | 1.1584 | 4 | 0 | 24 | 39.07 |
CCC12CC(C)S(=O)(=O)C1C2C=O | CCC12CC(C)S(=O)(=O)C1C2C=O | true | CCC1C2C(C)(C)C(C)CC12CC | O=S1(=O)CCC2CC21 | 202.275 | 49.0648 | 0.7871 | 3 | 0 | 27 | 51.21 |
CC(C(C)C1=NSC=C1)N(N)C=O | CC(c1ccsn1)C(C)N(N)C=O | false | CCC(C)C(C)C(C)C1CCCC1 | c1cnsc1 | 199.279 | 52.0814 | 0.9672 | 4 | 1 | 26 | 59.22 |
CC1NN=C2N(SC(C=O)=C12)C=N | CC1NN=C2C1=C(C=O)SN2C=N | false | CCC1CC(CC)C2C(C)CCC12 | C1=C2CNN=C2NS1 | 196.235 | 51.3364 | 0.31547 | 5 | 2 | 21 | 68.55 |
COC(OC)C1NC1C1=CSC=C1 | COC(OC)C1NC1c1ccsc1 | false | CCC(CC)C1CC1C1CCCC1 | c1cc(C2CN2)cs1 | 199.275 | 51.7897 | 1.3799 | 4 | 1 | 26 | 40.4 |
CC#CC1(C)C=NN2C=NSC2=N1 | CC#CC1(C)C=NN2C=NSC2=N1 | true | CCCC1(C)CCC2CCCC2C1 | C1=NSC2=NCC=NN12 | 192.247 | 55.704 | 1.1159 | 5 | 0 | 21 | 40.32 |
CNC1C(CO)S(=O)(=O)C(=C)C1=C | C=C1C(=C)S(=O)(=O)C(CO)C1NC | false | CCC1C(C)C(C)C(C)(C)C1CC | C=C1CCS(=O)(=O)C1=C | 203.263 | 50.9213 | -0.5664 | 4 | 2 | 26 | 66.4 |
CC=CC1=CC2=C(S1)C=CC2=CO | CC=Cc1cc2c(s1)C=CC2=CO | false | CCCC1CC2CCC(CC)C2C1 | C=C1C=Cc2sccc21 | 190.267 | 58.6668 | 3.7069 | 2 | 1 | 23 | 20.23 |
CC1(C)C2OS(=O)(=O)C1CC2=NO | CC1(C)C2OS(=O)(=O)C1CC2=NO | true | CCC1CC2C(C)(C)CC1C2(C)C | N=C1CC2CC1OS2(=O)=O | 205.235 | 45.2003 | 0.3437 | 5 | 1 | 24 | 75.96 |
CNC1C2C(ON(C)S2(=O)=O)C1=O | CNC1C(=O)C2ON(C)S(=O)(=O)C12 | false | CCC1C(C)C2CC(C)C(C)(C)C12 | O=C1CC2C1ONS2(=O)=O | 206.223 | 43.1985 | -1.8989 | 5 | 1 | 23 | 75.71 |
CCC(NS(=O)(=O)NN(C)C)C#N | CCC(C#N)NS(=O)(=O)NN(C)C | false | CCC(CC)CC(C)(C)CC(C)C | 206.271 | 48.5702 | -0.81082 | 4 | 2 | 27 | 85.23 | |
CC1NC2=C(C(C)=CS2)C1(N)C=C | C=CC1(N)c2c(C)csc2NC1C | false | CCC1(C)C(C)CC2CCC(C)C21 | c1cc2c(s1)NCC2 | 194.303 | 58.2031 | 2.21052 | 3 | 2 | 27 | 38.05 |
CNC1C2CC3=C(C1N2)C(N)=CS3 | CNC1C2Cc3scc(N)c3C1N2 | false | CCC1C2CC3CCC(C)C3C1C2 | c1cc2c(s1)CC1CC2N1 | 195.291 | 54.9478 | 0.4873 | 4 | 3 | 26 | 50.08 |
CC1=C2OC(CN)C=NN=C2SN1 | CC1=C2OC(CN)C=NN=C2SN1 | true | CCC1CCCC2CCC(C)C2C1 | C1=NN=C2SNC=C2OC1 | 198.251 | 53.2811 | 0.2111 | 6 | 2 | 23 | 72 |
CNC1=NSC=C1C=C(O)C(O)=O | CNc1nscc1C=C(O)C(=O)O | false | CCC1CCCC1CC(C)C(C)C | c1cnsc1 | 200.219 | 49.9023 | 1.1683 | 5 | 3 | 21 | 82.45 |
N=C1NCC=C2NS(=O)(=O)COC12 | N=C1NCC=C2NS(=O)(=O)COC12 | true | CC1CCCC2CC(C)(C)CCC12 | N=C1NCC=C2NS(=O)(=O)COC12 | 203.223 | 45.6079 | -1.27353 | 4 | 3 | 22 | 91.28 |
ON1C(=C)N2N=COC2=CS1(=O)=O | C=C1N2N=COC2=CS(=O)(=O)N1O | false | CC1C2CCCC2CC(C)(C)C1C | C=C1NS(=O)(=O)C=C2OC=NN12 | 203.179 | 41.1843 | -0.4334 | 6 | 1 | 18 | 82.44 |
NC(=S)N1CC(CN1)N1CC(O)C1 | NC(=S)N1CC(N2CC(O)C2)CN1 | false | CC1CC(C2CCC(C(C)C)C2)C1 | C1CN(C2CNNC2)C1 | 202.283 | 52.8619 | -1.9047 | 4 | 3 | 27 | 64.76 |
CCC12C3CN3CC1(C)CS2(=O)=O | CCC12C3CN3CC1(C)CS2(=O)=O | true | CCC12C3CC3CC1(C)CC2(C)C | O=S1(=O)CC2CN3CC3C21 | 201.291 | 50.2768 | 0.2677 | 3 | 0 | 28 | 37.15 |
OC(=O)CNC(=S)NC=CC1CO1 | O=C(O)CNC(=S)NC=CC1CO1 | false | CC(C)CCC(C)CCCC1CC1 | C1CO1 | 202.235 | 50.2522 | -0.5524 | 3 | 3 | 23 | 73.89 |
CC1(C)CC2N3C2(C1)C=CS3(=O)=O | CC1(C)CC2N3C2(C=CS3(=O)=O)C1 | false | CC1(C)CC2C3C(C)(C)CCC23C1 | O=S1(=O)C=CC23CCCC2N31 | 199.275 | 49.4328 | 1.0865 | 2 | 0 | 26 | 37.15 |
CCC(C)N1C(=N)SC2=C1SN=C2 | CCC(C)n1c(=N)sc2cnsc21 | false | CCC(C)C1C(C)CC2CCCC21 | N=c1[nH]c2sncc2s1 | 213.331 | 56.3437 | 2.60977 | 5 | 1 | 24 | 41.67 |
CC12CC3(OC1C2O3)C1=CSN=C1 | CC12CC3(c4cnsc4)OC1C2O3 | false | CC12CC3(C4CCCC4)CC1C2C3 | c1nscc1C12CC3C(O1)C3O2 | 195.243 | 46.262 | 1.5035 | 4 | 0 | 22 | 31.35 |
C=CC12CCN1C(=S)N(C2)NC=N | C=CC12CCN1C(=S)N(NC=N)C2 | false | CCCC1CC2(CC)CCC2C1C | S=C1NCC2CCN12 | 196.279 | 55.4744 | 0.32907 | 2 | 2 | 25 | 42.36 |
COS(=O)(=O)N1C=NC(C=C)C=N1 | C=CC1C=NN(S(=O)(=O)OC)C=N1 | false | CCC1CCC(C(C)(C)CC)CC1 | C1=NCC=NN1 | 203.223 | 48.7368 | -0.2381 | 5 | 0 | 22 | 71.33 |
CC1=CC(C)=C2N=CNN2C(=S)N1 | CC1=CC(C)=C2N=CNN2C(=S)N1 | true | CC1CC(C)C2CCCC2C(C)C1 | S=C1NC=CC=C2N=CNN12 | 194.263 | 55.6574 | 0.8583 | 3 | 2 | 23 | 39.66 |
CN1C(C1C1=C(Cl)C=CO1)C(N)=O | CN1C(C(N)=O)C1c1occc1Cl | false | CC(C)C1C(C)C1C1CCCC1C | c1coc(C2CN2)c1 | 200.625 | 47.2044 | 0.7734 | 3 | 1 | 22 | 59.24 |
CC1=CC=C2CN3N=CSC3=NC12 | CC1=CC=C2CN3N=CSC3=NC12 | true | CC1CCC2CC3CCCC3CC12 | C1=CC2N=C3SC=NN3CC2=C1 | 191.259 | 55.852 | 1.603 | 4 | 0 | 22 | 27.96 |
CC1(C=O)N(CC2=C1C=NS2)N=C | C=NN1Cc2sncc2C1(C)C=O | false | CCC1CC2CCCC2C1(C)CC | c1nsc2c1CNC2 | 195.247 | 50.622 | 0.9884 | 5 | 0 | 22 | 45.56 |
CN(C)C1CC(C1)(NC(N)=S)C#C | C#CC1(NC(N)=S)CC(N(C)C)C1 | false | CCC1(CC(C)C)CC(C(C)C)C1 | C1CCC1 | 197.307 | 58.1941 | -0.0844 | 2 | 2 | 28 | 41.29 |
CN(C=CNC(=O)C1CO1)C(N)=S | CN(C=CNC(=O)C1CO1)C(N)=S | true | CC(C)C(C)CCCC(C)C1CC1 | C1CO1 | 201.251 | 51.5711 | -0.852 | 3 | 2 | 24 | 70.89 |
CNC12CC(C1)CN(O)S(=O)(=O)C2 | CNC12CC(CN(O)S(=O)(=O)C1)C2 | false | CCC12CC(CC(C)C(C)(C)C1)C2 | O=S1(=O)CC2CC(CN1)C2 | 206.267 | 46.794 | -0.6108 | 4 | 2 | 27 | 69.64 |
CC1C=CN2C1CC(=O)N(N)C2=S | CC1C=CN2C(=S)N(N)C(=O)CC12 | false | CC1CC2C(C)CCC2C(C)C1C | O=C1CC2CC=CN2C(=S)N1 | 197.263 | 52.1794 | 0.2113 | 3 | 1 | 24 | 49.57 |
ClC1=C2N(OCOC=C2C#N)C=C1 | N#CC1=COCOn2ccc(Cl)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=Cc2cccn2OCO1 | 196.593 | 45.564 | 1.42228 | 4 | 0 | 18 | 47.18 |
CC1=NC(=NS1)C1(C)CC=CC1=C | C=C1C=CCC1(C)c1nsc(C)n1 | false | CC1CCC(C2(C)CCCC2C)C1 | C=C1C=CCC1c1ncsn1 | 192.287 | 54.895 | 2.62032 | 3 | 0 | 25 | 25.78 |
CC12NC(C#N)C3C1NC3S2(=O)=O | CC12NC(C#N)C3C1NC3S2(=O)=O | true | CCC1CC2(C)C3CC(C13)C2(C)C | O=S1(=O)C2NC3C2CNC31 | 199.235 | 44.0632 | -1.45952 | 5 | 2 | 22 | 81.99 |
ONC1=NSC2=C1N(CC=O)CC2 | O=CCN1CCc2snc(NO)c21 | false | CCCC1CCC2CCC(CC)C12 | c1nsc2c1NCC2 | 199.235 | 49.5042 | 0.5056 | 6 | 2 | 22 | 65.46 |
CCC12OC1C=CS(=O)(=O)NN=C2 | CCC12C=NNS(=O)(=O)C=CC1O2 | false | CCC12CCCC(C)(C)CCC1C2 | O=S1(=O)C=CC2OC2C=NN1 | 202.235 | 47.5825 | -0.0335 | 4 | 1 | 23 | 71.06 |
CC#CCC1=C(Cl)C(=CN1N)C#C | C#Cc1cn(N)c(CC#CC)c1Cl | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 192.649 | 54.6814 | 1.4024 | 2 | 1 | 22 | 30.95 |
C=C(CCN1SNC(=O)C1=O)C#C | C#CC(=C)CCn1s[nH]c(=O)c1=O | false | CCC(C)CCC1CCC(C)C1C | O=c1[nH]s[nH]c1=O | 196.231 | 51.7897 | 0.1776 | 4 | 1 | 21 | 54.86 |
CC1COC(=C1)C1=C(C)SC(=O)O1 | Cc1sc(=O)oc1C1=CC(C)CO1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1oc(C2=CCCO2)cs1 | 198.243 | 50.685 | 2.01692 | 4 | 0 | 23 | 39.44 |
NC1=C(CCNC(=S)NC1=C)C=O | C=C1NC(=S)NCCC(C=O)=C1N | false | CCC1CCCC(C)CC(C)C1C | C=C1C=CCCNC(=S)N1 | 197.263 | 54.7708 | -0.2204 | 3 | 3 | 24 | 67.15 |
CCC(C)(O)C(=C)N1SN=CC1=O | C=C(n1sncc1=O)C(C)(O)CC | false | CCC(C)(C)C(C)C1CCCC1C | O=c1cns[nH]1 | 200.263 | 52.6188 | 0.9365 | 5 | 1 | 25 | 55.12 |
NN=C1SN(C2CC2)C2=C1C=NS2 | NN=c1sn(C2CC2)c2sncc12 | false | CCC1CC(C2CC2)C2CCCC12 | N=c1sn(C2CC2)c2sncc12 | 212.303 | 53.5084 | 1.2686 | 6 | 1 | 21 | 56.2 |
CC1CN2C(SC=C2C2(N)CC2)=N1 | CC1CN2C(C3(N)CC3)=CSC2=N1 | false | CC1CC2CCC(C3(C)CC3)C2C1 | C1=C(C2CC2)N2CCN=C2S1 | 195.291 | 55.4294 | 1.126 | 4 | 1 | 26 | 41.62 |
NC(=N)C(CCC(N)=O)S(O)(=O)=O | N=C(N)C(CCC(N)=O)S(=O)(=O)O | false | CC(C)CCC(C(C)C)C(C)(C)C | 209.227 | 45.6791 | -1.55573 | 4 | 4 | 24 | 147.33 | |
COS(=O)(=O)CCC(O)C#CCO | COS(=O)(=O)CCC(O)C#CCO | true | CCCCC(C)CCC(C)(C)CC | 208.235 | 46.2814 | -1.2907 | 5 | 2 | 25 | 83.83 | |
CC1CN(NC(=S)N(O)C=C)C1C | C=CN(O)C(=S)NN1CC(C)C1C | false | CCC(C)C(C)CC1CC(C)C1C | C1CNC1 | 201.295 | 54.8882 | 0.9508 | 3 | 2 | 28 | 38.74 |
CCC(C#C)N(C(N)=S)C(C)=CC | C#CC(CC)N(C(N)=S)C(C)=CC | false | CCC(C)C(C(C)C)C(CC)CC | 196.319 | 60.9674 | 1.8675 | 1 | 1 | 29 | 29.26 | |
CC(=O)C1=CC2=NSC=C2CCC1 | CC(=O)C1=Cc2nscc2CCC1 | false | CC(C)C1CCCC2CCCC2C1 | C1=Cc2nscc2CCC1 | 193.271 | 53.71 | 2.4518 | 3 | 0 | 24 | 29.96 |
CC(=C)CC1=C(N)N2CC2S1(=O)=O | C=C(C)CC1=C(N)N2CC2S1(=O)=O | false | CC(C)CC1C(C)C2CC2C1(C)C | O=S1(=O)C=CN2CC21 | 200.263 | 50.0582 | 0.1505 | 4 | 1 | 25 | 63.17 |
C=CC12C=CCNN1C(=S)N1CC21 | C=CC12C=CCNN1C(=S)N1CC12 | false | CCC12CCCCC1C(C)C1CC12 | S=C1N2CC2C2C=CCNN12 | 193.275 | 55.0017 | 0.2703 | 2 | 1 | 24 | 18.28 |
CC(=N)N1C(=C)C(CNC1=S)C#C | C#CC1CNC(=S)N(C(C)=N)C1=C | false | CCC1CCC(C)C(C(C)C)C1C | C=C1CCNC(=S)N1 | 193.275 | 57.3034 | 0.93677 | 2 | 2 | 24 | 39.12 |
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