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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CNN2C(CNC2=S)C11CN1 | OC1CNN2C(=S)NCC2C12CN2 | false | CC1CCC2C1CCC(C)C21CC1 | S=C1NCC2N1NCCC21CN1 | 200.267 | 50.9709 | -2.2338 | 4 | 4 | 25 | 69.47 |
C=CC1=NOS(=O)(=O)C(=O)C2CN12 | C=CC1=NOS(=O)(=O)C(=O)C2CN12 | true | CCC1CCC(C)(C)C(C)C2CC12 | O=C1C2CN2C=NOS1(=O)=O | 202.191 | 43.1378 | -0.9433 | 6 | 0 | 19 | 75.81 |
CC1=C(C#N)S(=O)(=O)NC(=N)C1=O | CC1=C(C#N)S(=O)(=O)NC(=N)C1=O | true | CCC1C(C)C(C)C(C)CC1(C)C | N=C1NS(=O)(=O)C=CC1=O | 199.191 | 43.1022 | -0.73665 | 5 | 2 | 18 | 110.88 |
OCC1NC2CS(=O)(=O)C3C2NC13 | O=S1(=O)CC2NC(CO)C3NC2C31 | false | CCC1CC2CC(C)(C)C3C1CC23 | O=S1(=O)CC2NCC3NC2C31 | 204.251 | 46.084 | -2.5435 | 5 | 3 | 25 | 78.43 |
NC1CCCC2=C(NC(=O)S2)NC1 | NC1CCCc2sc(=O)[nH]c2NC1 | false | CC1CCCC2CC(C)CC2CC1 | O=c1[nH]c2c(s1)CCCCCN2 | 199.279 | 54.3428 | 0.5119 | 4 | 3 | 26 | 70.91 |
CN1CC2=C(C(C)=NN2)S(=O)(=O)N1 | Cc1n[nH]c2c1S(=O)(=O)NN(C)C2 | false | CC1CC2CCC(C)C2C(C)(C)C1 | O=S1(=O)NNCc2[nH]ncc21 | 202.239 | 45.1132 | -0.64318 | 4 | 2 | 23 | 78.09 |
ON1CC2(CC2)C(=C)N(N=C)C1=S | C=NN1C(=C)C2(CC2)CN(O)C1=S | false | CCC1C(C)C(C)CC2(CC2)C1C | C=C1NC(=S)NCC12CC2 | 197.263 | 53.2855 | 1.1876 | 3 | 1 | 24 | 39.07 |
COCC1=NSC2=C1CON=CO2 | COCc1nsc2c1CON=CO2 | false | CCCC1CCC2CCCCCC12 | C1=NOCc2cnsc2O1 | 200.219 | 46.736 | 1.1418 | 6 | 0 | 21 | 52.94 |
OCC1(O)C(CC2=C1N=CS2)C#C | C#CC1Cc2scnc2C1(O)CO | false | CCC1CC2CCCC2C1(C)CC | c1nc2c(s1)CCC2 | 195.243 | 49.1236 | 0.1285 | 4 | 2 | 22 | 53.35 |
NC1C2C(O)C2C2CC1NS2(=O)=O | NC1C2CC(C3C(O)C13)S(=O)(=O)N2 | false | CC1C2CC(C3C(C)C13)C(C)(C)C2 | O=S1(=O)NC2CC3CC3C1C2 | 204.251 | 45.2107 | -2.0055 | 4 | 3 | 25 | 92.42 |
CC1=C2C(NC3COC3C2=C)=NS1 | C=C1c2c(nsc2C)NC2COC12 | false | CC1CCC2CC3CCC3C(C)C12 | C=C1c2csnc2NC2COC12 | 194.259 | 53.0357 | 1.65762 | 4 | 1 | 23 | 34.15 |
OC1CC2C3NC3CCC1S2(=O)=O | O=S1(=O)C2CCC3NC3C1CC2O | false | CC1CC2C3CC3CCC1C2(C)C | O=S1(=O)C2CCC3NC3C1CC2 | 203.263 | 47.0653 | -0.9628 | 4 | 2 | 26 | 76.31 |
CCC1(CC1)N(C=NC)C(=S)NO | CCC1(N(C=NC)C(=S)NO)CC1 | false | CCCC(C(C)CC)C1(CC)CC1 | C1CC1 | 201.295 | 56.0312 | 1.1528 | 3 | 2 | 28 | 47.86 |
CCC(=C)C1CCC2=C(C)SN=C12 | C=C(CC)C1CCc2c1nsc2C | false | CCC(C)C1CCC2C(C)CCC12 | c1snc2c1CCC2 | 193.315 | 57.344 | 3.44752 | 2 | 0 | 28 | 12.89 |
CCC12CC1CC1N2CCS1(=O)=O | CCC12CC1CC1N2CCS1(=O)=O | true | CCC12CC1CC1C2CCC1(C)C | O=S1(=O)CCN2C3CC3CC21 | 201.291 | 50.0268 | 0.6153 | 3 | 0 | 28 | 37.38 |
NCC1=NC2=C(NC(=N)S2)C=C1Cl | N=c1[nH]c2cc(Cl)c(CN)nc2s1 | false | CCC1CC2CC(C)CC2CC1C | N=c1[nH]c2cccnc2s1 | 214.681 | 52.7268 | 1.21597 | 4 | 3 | 20 | 78.55 |
CNC(=O)C1C(C)CC1NC(N)=S | CNC(=O)C1C(C)CC1NC(N)=S | true | CCC(C)C1C(C)CC1CC(C)C | C1CCC1 | 201.295 | 55.0468 | -0.4098 | 2 | 3 | 28 | 67.15 |
CC1=C(O)NC(S1)=NC1CCC=C1 | Cc1sc(=NC2C=CCC2)[nH]c1O | false | CC1CC(CC2CCCC2)CC1C | C1=CC(N=c2[nH]ccs2)CC1 | 196.275 | 52.7965 | 1.70952 | 3 | 2 | 25 | 48.38 |
CN1NC(C=C)C(C=C)=NNC1=S | C=CC1=NNC(=S)N(C)NC1C=C | false | CCC1CCC(C)C(C)CC1CC | S=C1NN=CCNN1 | 196.279 | 58.2494 | 0.4075 | 3 | 2 | 25 | 39.66 |
CN=C1N(OC(C)C)SC(C)=C1C | CN=c1c(C)c(C)sn1OC(C)C | false | CCC1C(CC(C)C)CC(C)C1C | N=c1ccs[nH]1 | 200.307 | 54.986 | 1.53394 | 4 | 0 | 29 | 26.52 |
CC(NN=C1CS(=O)(=O)C=C1)C=O | CC(C=O)NN=C1C=CS(=O)(=O)C1 | false | CCC(C)CCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)C1 | 202.235 | 49.0235 | -0.5385 | 5 | 1 | 23 | 75.6 |
CC(N)(CC1CN1C=O)S(N)(=O)=O | CC(N)(CC1CN1C=O)S(N)(=O)=O | true | CCC1CC1CC(C)(C)C(C)(C)C | C1CN1 | 207.255 | 46.8746 | -1.8195 | 4 | 2 | 26 | 106.26 |
NN=C1CCCCC1(O)S(O)(=O)=O | NN=C1CCCCC1(O)S(=O)(=O)O | false | CCC1CCCCC1(C)C(C)(C)C | N=C1CCCCC1 | 208.239 | 46.5888 | -0.5485 | 5 | 3 | 25 | 112.98 |
CN(C)N(CC=C)S(=O)(=O)C(O)=O | C=CCN(N(C)C)S(=O)(=O)C(=O)O | false | CCCC(C(C)C)C(C)(C)C(C)C | 208.239 | 47.5346 | -0.0412 | 4 | 1 | 25 | 77.92 | |
CC1(CC=CS(O)(=O)=O)CNN=C1 | CC1(CC=CS(=O)(=O)O)C=NNC1 | false | CC(C)(C)CCCC1(C)CCCC1 | C1=NNCC1 | 204.251 | 49.9073 | 0.3733 | 4 | 2 | 25 | 78.76 |
CC1=C(Cl)C(CC2=NC=NO2)=CN1 | Cc1[nH]cc(Cc2ncno2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | c1noc(Cc2cc[nH]c2)n1 | 197.625 | 47.6437 | 1.95032 | 3 | 1 | 21 | 54.71 |
CCCCC(CN)C1=COC=C1Cl | CCCCC(CN)c1cocc1Cl | false | CCCCC(CC)C1CCCC1C | c1ccoc1 | 201.697 | 55.0384 | 3.1655 | 2 | 1 | 29 | 39.16 |
C=CC1CCC(=C)C2=C(C1)SC=N2 | C=CC1CCC(=C)c2ncsc2C1 | false | CCC1CCC(C)C2CCCC2C1 | C=C1CCCCc2scnc21 | 191.299 | 57.773 | 3.2948 | 2 | 0 | 26 | 12.89 |
CC1C2CNC1S(=O)(=O)CCOC2 | CC1C2CNC1S(=O)(=O)CCOC2 | true | CC1C2CCCCC(C)(C)C1CC2 | O=S1(=O)CCOCC2CNC1C2 | 205.279 | 49.0505 | -0.387 | 4 | 1 | 28 | 55.4 |
CS(=O)(=O)CC(C=C)=CS(O)(=O)=O | C=CC(=CS(=O)(=O)O)CS(C)(=O)=O | false | CCC(CC(C)(C)C)CC(C)(C)C | 226.275 | 49.5394 | -0.0113 | 4 | 1 | 23 | 88.51 | |
OC1CC23OC1C(O2)S(=O)(=O)C3=C | C=C1C23CC(O)C(O2)C(O3)S1(=O)=O | false | CC1CC23CC1C(C2)C(C)(C)C3C | C=C1C23CCC(O2)C(O3)S1(=O)=O | 204.203 | 41.1606 | -0.8691 | 5 | 1 | 21 | 72.83 |
CC1C(N)CC(=C)N(C=O)S1(=O)=O | C=C1CC(N)C(C)S(=O)(=O)N1C=O | false | CCC1C(C)CC(C)C(C)C1(C)C | C=C1CCCS(=O)(=O)N1 | 204.251 | 48.0172 | -0.5922 | 4 | 1 | 25 | 80.47 |
CC1=NC(CNCC(=O)C#N)=NS1 | Cc1nc(CNCC(=O)C#N)ns1 | false | CCC(C)CCCC1CCC(C)C1 | c1ncsn1 | 196.235 | 46.9727 | 0.0288 | 6 | 1 | 21 | 78.67 |
CC1C2CCS(=O)(=O)C3OC=CC123 | CC1C2CCS(=O)(=O)C3OC=CC123 | true | CC1C2CCC(C)(C)C3CCCC123 | O=S1(=O)CCC2CC23C=COC31 | 200.259 | 47.5038 | 0.9272 | 3 | 0 | 25 | 43.37 |
O=CC1CCCC(=O)NNC(=S)N1 | O=CC1CCCC(=O)NNC(=S)N1 | true | CCC1CCCC(C)CCC(C)C1 | O=C1CCCCNC(=S)NN1 | 201.251 | 50.7151 | -0.7669 | 3 | 3 | 24 | 70.23 |
CN1C2CC3CC3C=C2N(N)C1=S | CN1C(=S)N(N)C2=CC3CC3CC21 | false | CC1C(C)C2CC3CC3CC2C1C | S=C1NC2=CC3CC3CC2N1 | 195.291 | 54.4724 | 0.6847 | 2 | 1 | 26 | 32.5 |
CC1CN2C=NS(=O)(=O)CC2CN1 | CC1CN2C=NS(=O)(=O)CC2CN1 | true | CC1CCC2CC(C)(C)CCC2C1 | O=S1(=O)CC2CNCCN2C=N1 | 203.267 | 50.2375 | -0.9796 | 4 | 1 | 26 | 61.77 |
CN1NC(C)(CS1(=O)=O)C(O)CN | CN1NC(C)(C(O)CN)CS1(=O)=O | false | CCC(C)C1(C)CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 209.271 | 48.1517 | -2.1555 | 5 | 3 | 28 | 95.66 |
CC12CC1S(=O)(=O)NC(=N2)C(N)=O | CC12CC1S(=O)(=O)NC(C(N)=O)=N2 | false | CC(C)C1CC(C)(C)C2CC2(C)C1 | O=S1(=O)NC=NC2CC21 | 203.223 | 45.4949 | -1.6658 | 4 | 2 | 22 | 101.62 |
C#CCOCC1CN=C2SN=NN12 | C#CCOCC1CN=C2SN=NN21 | false | CCCCCC1CCC2CCCC12 | C1CN2N=NSC2=N1 | 196.235 | 50.028 | 0.7054 | 6 | 0 | 21 | 49.55 |
CNC1C(C)C(O)(C2CN2)S1(=O)=O | CNC1C(C)C(O)(C2CN2)S1(=O)=O | true | CCC1C(C)C(C)(C2CC2)C1(C)C | O=S1(=O)CCC1C1CN1 | 206.267 | 47.672 | -1.7432 | 5 | 3 | 27 | 88.34 |
CC1CN1C(=S)NCC1(CC1)C#C | C#CC1(CNC(=S)N2CC2C)CC1 | false | CCC1(CCC(C)C2CC2C)CC1 | S=C(NCC1CC1)N1CC1 | 194.303 | 57.2687 | 0.9784 | 1 | 1 | 27 | 15.04 |
S=C1NOC=NN1C1=CC2CC2C1 | S=C1NOC=NN1C1=CC2CC2C1 | true | CC1CCCCC1C1CC2CC2C1 | S=C1NOC=NN1C1=CC2CC2C1 | 195.247 | 51.4467 | 0.9751 | 3 | 1 | 22 | 36.86 |
CC1CCC=C2NC(=O)S(=O)(=O)N12 | CC1CCC=C2NC(=O)S(=O)(=O)N21 | false | CC1CCCC2CC(C)C(C)(C)C12 | O=C1NC2=CCCCN2S1(=O)=O | 202.235 | 46.0695 | 0.3651 | 3 | 1 | 23 | 66.48 |
CC1C(C)N1C1=NSC2=C1NN=C2 | CC1C(C)N1c1nsc2cn[nH]c12 | false | CC1C(C)C1C1CCC2CCCC21 | c1n[nH]c2c(N3CC3)nsc12 | 194.263 | 53.1687 | 1.6164 | 4 | 1 | 23 | 44.58 |
CON=CC1=CSC2=C1N1CC2C1 | CON=Cc1csc2c1N1CC2C1 | false | CCCCC1CCC2C3CC(C3)C12 | c1cc2c(s1)C1CN2C1 | 194.259 | 53.876 | 1.6456 | 4 | 0 | 23 | 24.83 |
CC(C#C)=C1CCN=C(N)S1(=O)=O | C#CC(C)=C1CCN=C(N)S1(=O)=O | false | CCC(C)C1CCCC(C)C1(C)C | C=C1CCN=CS1(=O)=O | 198.247 | 51.5592 | 0.0268 | 4 | 1 | 23 | 72.52 |
N=C1CC2=C(C=CNN1)C(=O)SN2 | N=C1Cc2[nH]sc(=O)c2C=CNN1 | false | CC1CCCCC2C(C)CCC2C1 | N=C1Cc2[nH]sc(=O)c2C=CNN1 | 196.235 | 51.6758 | 0.03467 | 4 | 4 | 21 | 80.77 |
NC1=NSC(CCC=CC#C)=C1N | C#CC=CCCc1snc(N)c1N | false | CCCCCCC1CCC(C)C1C | c1cnsc1 | 193.275 | 57.2328 | 1.4295 | 4 | 2 | 24 | 64.93 |
CC(C=CC#C)=CC1=C(O)SN=N1 | C#CC=CC(C)=Cc1nnsc1O | false | CCCCC(C)CC1CCCC1C | c1csnn1 | 192.243 | 53.1978 | 1.8364 | 4 | 1 | 21 | 46.01 |
CC1(O)C2CC1CN(C2)NC(N)=S | CC1(O)C2CC1CN(NC(N)=S)C2 | false | CC(C)CC1CC2CC(C1)C2(C)C | C1NCC2CC1C2 | 201.295 | 53.7149 | -0.5627 | 3 | 3 | 28 | 61.52 |
O=S1(=O)C=CC2=CCON=CCN12 | O=S1(=O)C=CC2=CCON=CCN21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)C=CC2=CCON=CCN21 | 200.219 | 47.2928 | 0.0454 | 4 | 0 | 21 | 58.97 |
O=S1(=O)C=CNC2C=CC3CN3C12 | O=S1(=O)C=CNC2C=CC3CN3C21 | false | CC1(C)CCCC2CCC3CC3C21 | O=S1(=O)C=CNC2C=CC3CN3C21 | 198.247 | 48.4055 | -0.5757 | 4 | 1 | 23 | 49.18 |
CC1CNC(=N)N(O1)S(=O)(=O)C#C | C#CS(=O)(=O)N1OC(C)CNC1=N | false | CCC(C)(C)C1CC(C)CCC1C | N=C1NCCON1 | 203.223 | 45.8682 | -0.93303 | 4 | 2 | 22 | 82.49 |
CCN1CCC(=NS(C)(=O)=O)N1C | CCN1CCC(=NS(C)(=O)=O)N1C | true | CCC1CCC(CC(C)(C)C)C1C | N=C1CCNN1 | 205.283 | 51.9058 | -0.0831 | 3 | 0 | 28 | 52.98 |
OC1CC(C2(O)CC12)S(=O)(=O)C#C | C#CS(=O)(=O)C1CC(O)C2CC21O | false | CCC(C)(C)C1CC(C)C2CC21C | C1CC2CC2C1 | 202.231 | 45.2214 | -1.1239 | 4 | 2 | 23 | 74.6 |
NN=CCC1=CC=C(O)C(N)=C1Cl | NN=CCc1ccc(O)c(N)c1Cl | false | CCCCC1CCC(C)C(C)C1C | c1ccccc1 | 199.641 | 53.9126 | 1.1148 | 4 | 3 | 23 | 84.63 |
C#CC1=NSC2=C1C=CCCCC2 | C#Cc1nsc2c1C=CCCCC2 | false | CCC1CCC2CCCCCCC12 | C1=Cc2cnsc2CCCC1 | 189.283 | 56.638 | 2.864 | 2 | 0 | 24 | 12.89 |
O=S1(=O)NCCC2NC12CCC#C | C#CCCC12NC1CCNS2(=O)=O | false | CCCCC12CC1CCCC2(C)C | O=S1(=O)NCCC2NC21 | 200.263 | 49.2612 | -0.609 | 3 | 2 | 25 | 68.11 |
C=CC1NS(=O)(=O)C2CC1N2C=N | C=CC1NS(=O)(=O)C2CC1N2C=N | true | CCC1CC(C)(C)C2CC1C2CC | O=S1(=O)NCC2CC1N2 | 201.251 | 48.8562 | -0.51853 | 3 | 2 | 24 | 73.26 |
CN=C(NS(=O)(=O)NC(C)=C)C=C | C=CC(=NC)NS(=O)(=O)NC(=C)C | false | CCC(CC)CC(C)(C)CC(C)C | 203.267 | 53.5612 | 0.1583 | 3 | 2 | 26 | 70.56 | |
NC12CC(C1)(C#C)C(=N)NS2(=O)=O | C#CC12CC(N)(C1)S(=O)(=O)NC2=N | false | CCC12CC(C)(C1)C(C)(C)CC2C | N=C1NS(=O)(=O)C2CC1C2 | 199.235 | 47.2006 | -1.03493 | 4 | 3 | 22 | 96.04 |
CC(=N)N1CC(C1C#C)S(C)(=O)=O | C#CC1C(S(C)(=O)=O)CN1C(C)=N | false | CCC1C(C(C)C)CC1C(C)(C)C | C1CNC1 | 200.263 | 51.3595 | -0.28583 | 3 | 1 | 25 | 61.23 |
CN(C(N)=O)C1=CSC(CCN)=N1 | CN(C(N)=O)c1csc(CCN)n1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1cscn1 | 200.267 | 52.8588 | 0.1592 | 4 | 2 | 25 | 85.24 |
COC1=CC=C(S1)C1(O)CC(N)C1 | COc1ccc(C2(O)CC(N)C2)s1 | false | CCC1CCC(C2(C)CC(C)C2)C1 | c1csc(C2CCC2)c1 | 199.275 | 51.9772 | 1.0654 | 4 | 2 | 26 | 55.48 |
CN(C=O)N1CC(CN)=CS1(=O)=O | CN(C=O)N1CC(CN)=CS1(=O)=O | true | CCC1CC(C(C)CC)C(C)(C)C1 | O=S1(=O)C=CCN1 | 205.239 | 46.5902 | -1.5224 | 4 | 1 | 24 | 83.71 |
S=C1NC2=CC3CC4N3CCC24N1 | S=C1NC2=CC3CC4N3CCC24N1 | true | CC1CC2CC3CC4C3CCC24C1 | S=C1NC2=CC3CC4N3CCC24N1 | 193.275 | 53.1994 | -0.053 | 2 | 2 | 24 | 27.3 |
N=C1NNC2C=CC1C1=C2C=CS1 | N=C1NNC2C=CC1c1sccc12 | false | CC1CCC2CCC1C1CCCC21 | N=C1NNC2C=CC1c1sccc12 | 191.259 | 52.9391 | 1.52767 | 3 | 3 | 22 | 47.91 |
CC1C=C(C)C2=CSN=C2C1=NN | CC1=CC(C)C(=NN)c2nscc21 | false | CCC1C(C)CC(C)C2CCCC12 | N=C1CC=Cc2csnc21 | 193.275 | 55.6534 | 1.8589 | 4 | 1 | 24 | 51.27 |
CN1C=C2C(=C1)C(N)=C(N)C=C2Cl | Cn1cc2c(Cl)cc(N)c(N)c2c1 | false | CC1CC2C(C)CC(C)C(C)C2C1 | c1ccc2c[nH]cc2c1 | 195.653 | 56.7538 | 1.9961 | 3 | 2 | 23 | 56.97 |
O=C1CCC#CS(=O)(=O)OCCN1 | O=C1CCC#CS(=O)(=O)OCCN1 | true | CC1CCCCC(C)(C)CCCC1 | O=C1CCC#CS(=O)(=O)OCCN1 | 203.219 | 44.8915 | -0.7963 | 4 | 1 | 22 | 72.47 |
COC(=C)C1(N)CNS(=O)(=O)C=C1 | C=C(OC)C1(N)C=CS(=O)(=O)NC1 | false | CCC(C)C1(C)CCC(C)(C)CC1 | O=S1(=O)C=CCCN1 | 204.251 | 49.1299 | -0.7093 | 4 | 2 | 25 | 81.42 |
O=C1C=CSN1C1=NOC2CC1C2 | O=c1ccsn1C1=NOC2CC1C2 | false | CC1CCCC1C1CCC2CC1C2 | O=c1ccsn1C1=NOC2CC1C2 | 196.231 | 49.009 | 0.8802 | 5 | 0 | 21 | 43.59 |
CC1CC(O)CNC(=S)NC1C#N | CC1CC(O)CNC(=S)NC1C#N | true | CCC1CC(C)CCC(C)CC1C | S=C1NCCCCCN1 | 199.279 | 52.9252 | -0.25662 | 3 | 3 | 26 | 68.08 |
OCC1=NC2=C(CC(=O)N2)C=C1Cl | O=C1Cc2cc(Cl)c(CO)nc2N1 | false | CCC1CC2CC(C)CC2CC1C | O=C1Cc2cccnc2N1 | 198.609 | 47.5035 | 0.7219 | 3 | 2 | 20 | 62.22 |
CC1=CC(=C)CCC1C1=NC=NS1 | C=C1C=C(C)C(c2ncns2)CC1 | false | CC1CCC(C2CCCC2)C(C)C1 | C=C1C=CC(c2ncns2)CC1 | 192.287 | 54.781 | 2.918 | 3 | 0 | 25 | 25.78 |
OC1C=NN=C1C1CCS(=O)(=O)C1 | O=S1(=O)CCC(C2=NN=CC2O)C1 | false | CC1CCCC1C1CCC(C)(C)C1 | O=S1(=O)CCC(C2=NN=CC2)C1 | 202.235 | 48.6946 | -0.7776 | 5 | 1 | 23 | 79.09 |
CC1NCC(NS(=O)(=O)C=C)C1=C | C=CS(=O)(=O)NC1CNC(C)C1=C | false | CCC(C)(C)CC1CCC(C)C1C | C=C1CCNC1 | 202.279 | 52.6452 | -0.0342 | 3 | 2 | 27 | 58.2 |
CONC(=S)NC(OC)=CC(C)=O | CONC(=S)NC(=CC(C)=O)OC | false | CCCC(C)CC(CC)CC(C)C | 204.251 | 51.6514 | 0.0887 | 4 | 2 | 25 | 59.59 | |
CC(=N)NOC1=C(CN)C(Cl)=CO1 | CC(=N)NOc1occ(Cl)c1CN | false | CCC1C(C)CCC1CCC(C)C | c1ccoc1 | 203.629 | 48.7738 | 1.27227 | 4 | 3 | 23 | 84.27 |
COC=CNC(=S)N1CC(C)CO1 | COC=CNC(=S)N1CC(C)CO1 | true | CCCCCC(C)C1CCC(C)C1 | C1CNOC1 | 202.279 | 53.7047 | 0.8618 | 3 | 1 | 27 | 33.73 |
N1N=CC2=C(SN=C12)C1C=CC=C1 | C1=CC(c2snc3[nH]ncc23)C=C1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=CC(c2snc3[nH]ncc23)C=C1 | 189.243 | 52.7867 | 2.229 | 3 | 1 | 20 | 41.57 |
CC(CS(N)(=O)=O)C(CO)C(C)=O | CC(=O)C(CO)C(C)CS(N)(=O)=O | false | CCC(C(C)C)C(C)CC(C)(C)C | 209.267 | 48.395 | -0.8915 | 4 | 2 | 28 | 97.46 | |
C=CC1ONC(=S)NC(=N)C2CC12 | C=CC1ONC(=S)NC(=N)C2CC12 | true | CCC1CCC(C)CC(C)C2CC12 | N=C1NC(=S)NOCC2CC12 | 197.263 | 53.2631 | 0.56367 | 3 | 3 | 24 | 57.14 |
CN1C(=S)NC23CC12CC1CC1C3 | CN1C(=S)NC23CC4CC4CC12C3 | false | CC1CC23CC4CC4CC2(C3)C1C | S=C1NC23CC4CC4CC2(C3)N1 | 194.303 | 54.4067 | 1.1175 | 1 | 1 | 27 | 15.27 |
CN1CC(C2CC2)N2SC(=O)C=C12 | CN1CC(C2CC2)n2sc(=O)cc21 | false | CC1CC2C(C)CC(C3CC3)C2C1 | O=c1cc2n(s1)C(C1CC1)CN2 | 196.275 | 53.61 | 1.3107 | 4 | 0 | 25 | 25.24 |
CCCC1=CC(C)=C(S1)C=NOC | CCCc1cc(C)c(C=NOC)s1 | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 197.303 | 57.654 | 2.98932 | 3 | 0 | 28 | 21.59 |
CNC1(C)CC1N1C=NSC1=NC | CN=c1sncn1C1CC1(C)NC | false | CCC1CCCC1C1CC1(C)CC | N=c1sncn1C1CC1 | 198.295 | 52.7097 | 0.398 | 5 | 1 | 27 | 42.21 |
CCNC=C(N(C)C=O)S(N)(=O)=O | CCNC=C(N(C)C=O)S(N)(=O)=O | true | CCCCC(C(C)CC)C(C)(C)C | 207.255 | 48.6939 | -1.2285 | 4 | 2 | 26 | 92.5 | |
CC1C2OC(=N)N(C)CC2S1(=O)=O | CC1C2OC(=N)N(C)CC2S1(=O)=O | true | CC1CC2C(C)C(C)(C)C2CC1C | N=C1NCC2C(CS2(=O)=O)O1 | 204.251 | 47.3995 | -0.56273 | 4 | 1 | 25 | 70.46 |
OS(=O)(=O)C1(C=C)C=CCN1C=N | C=CC1(S(=O)(=O)O)C=CCN1C=N | false | CCC1CCCC1(CC)C(C)(C)C | C1=CCNC1 | 202.235 | 49.1063 | 0.23537 | 3 | 2 | 23 | 81.46 |
CC1CC11N=C2NC(=O)SN2C1C | CC1CC12N=C1NC(=O)SN1C2C | false | CC1CC2CC3(CC3C)C(C)C2C1 | O=C1NC2=NC3(CC3)CN2S1 | 197.263 | 51.3707 | 1.1965 | 4 | 1 | 24 | 44.7 |
CCC(=C)C1=CC(CCOC)=CS1 | C=C(CC)c1cc(CCOC)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 196.315 | 59.224 | 3.3602 | 2 | 0 | 29 | 9.23 |
CN=CNC1=C(C(N)=CS1)[N+]([O-])=O | CN=CNc1scc(N)c1[N+](=O)[O-] | false | CCCCC1CCC(C)C1C(C)C | c1ccsc1 | 200.223 | 53.4245 | 1.3085 | 5 | 2 | 21 | 93.55 |
CC1COC1(C1(O)CC1)S(N)(=O)=O | CC1COC1(C1(O)CC1)S(N)(=O)=O | true | CC1CCC1(C(C)(C)C)C1(C)CC1 | C1CC(C2CC2)O1 | 207.251 | 45.138 | -0.8376 | 4 | 2 | 26 | 89.62 |
CCC1C2CCN2C2=NSC(=O)N12 | CCC1C2CCN2c2nsc(=O)n21 | false | CCC1C2CCC2C2CCC(C)C12 | O=c1snc2n1CC1CCN21 | 197.263 | 51.453 | 0.8482 | 5 | 0 | 24 | 38.13 |
CC1C2CNC1C2C1=CSC=C1N | CC1C2CNC1C2c1cscc1N | false | CC1CCCC1C1C2CCC1C2C | c1cc(C2C3CNC2C3)cs1 | 194.303 | 55.9171 | 1.6516 | 3 | 2 | 27 | 38.05 |
C=CN1C=NN=C1OC1=NC=CS1 | C=Cn1cnnc1Oc1nccs1 | false | CCC1CCCC1CC1CCCC1 | c1csc(Oc2nnc[nH]2)n1 | 194.219 | 48.597 | 1.6274 | 6 | 0 | 19 | 52.83 |
CC1=CSC(=N1)C1=C(C)OCC1=C | C=C1COC(C)=C1c1nc(C)cs1 | false | CC1CCC(C2C(C)CCC2C)C1 | C=C1COC=C1c1nccs1 | 193.271 | 54.537 | 2.76892 | 3 | 0 | 24 | 22.12 |
CCC1=C(OCCO1)S(=O)(=O)CC | CCC1=C(S(=O)(=O)CC)OCCO1 | false | CCC1CCCCC1C(C)(C)CC | C1=COCCO1 | 206.263 | 48.6818 | 1.047 | 4 | 0 | 27 | 52.6 |
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