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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)N(C)N1CC1CON=C | C=NOCC1CN1N(C)C(=S)NC | false | CCCCC1CC1C(C)C(C)CC | C1CN1 | 202.283 | 55.4157 | -0.3461 | 4 | 1 | 27 | 39.87 |
CN1C(=CC=NO)C2CN2S1(=O)=O | CN1C(=CC=NO)C2CN2S1(=O)=O | true | CCCCC1C2CC2C(C)(C)C1C | C=C1NS(=O)(=O)N2CC12 | 203.223 | 45.5383 | -0.7953 | 4 | 1 | 22 | 72.98 |
CC1CN2CC3CC3N2C(=S)N1N | CC1CN2CC3CC3N2C(=S)N1N | true | CC1CC2CC3CC3C2C(C)C1C | S=C1NCCN2CC3CC3N12 | 198.295 | 53.3934 | -0.2298 | 3 | 1 | 27 | 35.74 |
CNN1C=NC=C1C1=CC(O)=CS1 | CNn1cncc1-c1cc(O)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(-c2cnc[nH]2)c1 | 195.247 | 52.4895 | 1.4905 | 5 | 2 | 22 | 50.08 |
CCC(O)C1(O)C2CC1S(=O)(=O)N2 | CCC(O)C1(O)C2CC1S(=O)(=O)N2 | true | CCC(C)C1(C)C2CC1C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 207.251 | 45.4961 | -1.4377 | 4 | 3 | 26 | 86.63 |
CC=CCCN1N=C(CN)SC1=N | CC=CCCn1nc(CN)sc1=N | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ncs1 | 198.295 | 53.2811 | 0.84897 | 5 | 2 | 27 | 67.69 |
CC1=NN(CC2=CSC=C2O1)C=N | CC1=NN(C=N)Cc2cscc2O1 | false | CCC1CC(C)CC2CCCC2C1 | C1=NNCc2cscc2O1 | 195.247 | 52.3827 | 1.88297 | 4 | 1 | 22 | 48.68 |
CC1C2NC(C3CC3S1(=O)=O)C2O | CC1C2NC(C2O)C2CC2S1(=O)=O | false | CC1C2CC1C(C)C(C)(C)C1CC21 | O=S1(=O)CC2CC(N2)C2CC21 | 203.263 | 46.9953 | -1.1069 | 4 | 2 | 26 | 66.4 |
CC1=NNC(=O)C(Cl)=C1OC1CC1 | Cc1n[nH]c(=O)c(Cl)c1OC1CC1 | false | CC1CCC(C)C(CC2CC2)C1C | O=c1cc(OC2CC2)cn[nH]1 | 200.625 | 48.2547 | 1.27292 | 3 | 1 | 22 | 54.98 |
ONC(=S)N1C2C(=O)C=CC12C#N | N#CC12C=CC(=O)C1N2C(=S)NO | false | CCC(C)C1C2C(C)CCC12CC | O=C1C=CC2NC12 | 195.203 | 45.6382 | -0.66442 | 4 | 2 | 18 | 76.13 |
C=CS(=O)(=O)C1N2CC2CC11CO1 | C=CS(=O)(=O)C1N2CC2CC12CO2 | false | CCC(C)(C)C1C2CC2CC12CC2 | C1C2CC3(CO3)CN12 | 201.247 | 46.6988 | -0.2723 | 4 | 0 | 24 | 49.68 |
CC1=NCC(COS(C)(=O)=O)ON1 | CC1=NCC(COS(C)(=O)=O)ON1 | true | CC1CCC(CCC(C)(C)C)CC1 | C1=NCCON1 | 208.239 | 46.7805 | -0.7156 | 6 | 1 | 25 | 76.99 |
CC(C)(O)C1=CSC2=C1CC=CC2 | CC(C)(O)c1csc2c1CC=CC2 | false | CC(C)(C)C1CCC2CCCCC21 | C1=CCc2sccc2C1 | 194.299 | 56.1118 | 2.6303 | 2 | 1 | 27 | 20.23 |
CC(ON=C)C(C)S(=O)(=O)C1CN1 | C=NOC(C)C(C)S(=O)(=O)C1CN1 | false | CCCC(C)C(C)C(C)(C)C1CC1 | C1CN1 | 206.267 | 50.2685 | -0.2603 | 5 | 1 | 27 | 77.67 |
CNS(=O)(=O)NC1=NCCN(C)C1 | CNS(=O)(=O)NC1=NCCN(C)C1 | true | CCC(C)(C)CC1CCCC(C)C1 | C1=NCCNC1 | 206.271 | 50.9142 | -1.6159 | 4 | 2 | 27 | 73.8 |
CCC(=O)OCC=CNS(N)(=O)=O | CCC(=O)OCC=CNS(N)(=O)=O | true | CCC(C)CCCCCC(C)(C)C | 208.239 | 46.6329 | -0.7536 | 4 | 2 | 25 | 98.49 | |
CC(C)C1=CN2SC(=O)C=C2N1O | CC(C)c1cn2sc(=O)cc2n1O | false | CC1CC2CC(C(C)C)C(C)C2C1 | O=c1cc2[nH]ccn2s1 | 198.247 | 50.8075 | 1.5232 | 5 | 1 | 23 | 46.64 |
CCC1=CSC(=NC=N)N1C(O)=O | CCc1csc(=NC=N)n1C(=O)O | false | CCCC1CCC(CC)C1C(C)C | N=c1[nH]ccs1 | 199.235 | 49.4565 | 1.14587 | 4 | 2 | 22 | 78.44 |
CC1C=C(C)C=CN(C(N)=S)C1=O | CC1=CC(C)C(=O)N(C(N)=S)C=C1 | false | CC1CCC(C(C)C)C(C)C(C)C1 | O=C1CC=CC=CN1 | 196.275 | 55.6924 | 1.1683 | 2 | 1 | 25 | 46.33 |
OC1=C(Cl)C=C(C=C)N2N=NC=C12 | C=Cc1cc(Cl)c(O)c2cnnn12 | false | CCC1CC(C)C(C)C2CCCC12 | c1ccn2nncc2c1 | 195.609 | 49.7528 | 1.7313 | 4 | 1 | 19 | 50.42 |
COC1C2OC=C(C12)C1=NC=CS1 | COC1C2OC=C(c3nccs3)C12 | false | CCC1C2CCC(C3CCCC3)C12 | C1=C(c2nccs2)C2CC2O1 | 195.243 | 49.251 | 1.5276 | 4 | 0 | 22 | 31.35 |
C#CC(C1CN=CN1)C1=NN=CS1 | C#CC(c1nncs1)C1CN=CN1 | false | CCC(C1CCCC1)C1CCCC1 | C1=NCC(Cc2nncs2)N1 | 192.247 | 51.7657 | 0.255 | 5 | 1 | 21 | 50.17 |
CC1CNC2CC12CNC(=S)NO | CC1CNC2CC12CNC(=S)NO | true | CCC(C)CCC12CC1CCC2C | C1CC2CC2N1 | 201.295 | 53.5276 | -0.1623 | 3 | 4 | 28 | 56.32 |
CC1N(CC1=O)C1=C(SN=C1)C#C | C#Cc1sncc1N1CC(=O)C1C | false | CCC1CCCC1C1CC(C)C1C | O=C1CN(c2cnsc2)C1 | 192.243 | 51.864 | 0.902 | 4 | 0 | 21 | 33.2 |
CON=C(N)C1CN1CS(O)(=O)=O | CON=C(N)C1CN1CS(=O)(=O)O | false | CCCC(C)C1CC1CC(C)(C)C | C1CN1 | 209.227 | 45.541 | -1.5655 | 5 | 2 | 24 | 104.99 |
NCC=CC1(CNS1(=O)=O)C(O)=O | NCC=CC1(C(=O)O)CNS1(=O)=O | false | CCCCC1(C(C)C)CCC1(C)C | O=S1(=O)CCN1 | 206.223 | 45.4837 | -1.7423 | 4 | 3 | 23 | 109.49 |
CC1=C(Cl)C(Cl)=C(N)N=C1OC=O | Cc1c(OC=O)nc(N)c(Cl)c1Cl | false | CCCC1CC(C)C(C)C(C)C1C | c1ccncc1 | 221.043 | 50.0984 | 1.81422 | 4 | 1 | 19 | 65.21 |
CCCC(O)C=NN1CS(=O)(=O)C1 | CCCC(O)C=NN1CS(=O)(=O)C1 | true | CCCC(C)CCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 206.267 | 49.8996 | -0.2214 | 5 | 1 | 27 | 69.97 |
CC(N(N)C=N)C1=C(C)OC(=O)S1 | Cc1oc(=O)sc1C(C)N(N)C=N | false | CCC(C)C(C)C1CC(C)CC1C | O=c1occs1 | 201.251 | 50.8171 | 0.85349 | 5 | 2 | 24 | 83.32 |
CC1=CCCCC1NNC(=S)NN | CC1=CCCCC1NNC(=S)NN | true | CCC(C)CCC1CCCCC1C | C1=CCCCC1 | 200.311 | 57.5885 | 0.3276 | 3 | 4 | 29 | 62.11 |
CC=C1C(=O)CC2(O)CC2S1(=O)=O | CC=C1C(=O)CC2(O)CC2S1(=O)=O | true | CCC1C(C)CC2(C)CC2C1(C)C | C=C1C(=O)CC2CC2S1(=O)=O | 202.231 | 45.6556 | -0.2188 | 4 | 1 | 23 | 71.44 |
NCCC(O)C1=C2NCC2=C(O)S1 | NCCC(O)c1sc(O)c2c1NC2 | false | CCCC(C)C1CC(C)C2CCC21 | c1scc2c1CN2 | 200.263 | 51.9417 | 0.7614 | 5 | 4 | 25 | 78.51 |
CCC#CC(C)(C)C1=NSNC1=O | CCC#CC(C)(C)c1ns[nH]c1=O | false | CCCCC(C)(C)C1CCCC1C | O=c1cns[nH]1 | 196.275 | 53.8277 | 1.5224 | 3 | 1 | 25 | 45.75 |
CCC1=C(SC=N1)C1(N)COC1=O | CCc1ncsc1C1(N)COC1=O | false | CCC1CCCC1C1(C)CCC1C | O=C1OCC1c1cncs1 | 198.247 | 48.3164 | 0.4163 | 5 | 1 | 23 | 65.21 |
COC1=NOC=C1C1=CSC(N)=C1 | COc1nocc1-c1csc(N)c1 | false | CCC1CCCC1C1CCC(C)C1 | c1cc(-c2cnoc2)cs1 | 196.231 | 50.7804 | 1.9939 | 5 | 1 | 21 | 61.28 |
OCC12CC1N=CNC(=S)N2C=C | C=CN1C(=S)NC=NC2CC21CO | false | CCC1C(C)CCCC2CC21CC | S=C1NC=NC2CC2N1 | 197.263 | 54.4835 | -0.1483 | 3 | 2 | 24 | 47.86 |
ClC1=CNC2=C1C=CC2C#CC=O | O=CC#CC1C=Cc2c(Cl)c[nH]c21 | false | CCCCC1CCC2C(C)CCC12 | C1=Cc2cc[nH]c2C1 | 191.617 | 51.4177 | 1.9808 | 1 | 1 | 19 | 32.86 |
NS(=O)(=O)C1NCCC11CC=NN1 | NS(=O)(=O)C1NCCC12CC=NN2 | false | CC(C)(C)C1CCCC12CCCC2 | C1=NNC2(C1)CCNC2 | 204.255 | 48.4906 | -1.6878 | 5 | 3 | 25 | 96.58 |
C=CC1(CCC2OC12)C1=CSC=N1 | C=CC1(c2cscn2)CCC2OC21 | false | CCC1(C2CCCC2)CCC2CC21 | c1nc(C2CCC3OC32)cs1 | 193.271 | 51.884 | 2.1281 | 3 | 0 | 24 | 25.42 |
CC12NCC3CC1C(=C)S(=O)(=O)C23 | C=C1C2CC3CNC2(C)C3S1(=O)=O | false | CC1C2CC3CCC2(C)C3C1(C)C | C=C1C2CC3CNC2C3S1(=O)=O | 199.275 | 49.8525 | 0.2951 | 3 | 1 | 26 | 46.17 |
CNN=CCC=CS(=O)(=O)NC=N | CNN=CCC=CS(=O)(=O)NC=N | true | CCCCCCCC(C)(C)CCC | 204.255 | 52.1479 | -0.37813 | 5 | 3 | 25 | 94.41 | |
CC1C(C#N)C2=C(Cl)C(C=C)=CN12 | C=Cc1cn2c(c1Cl)C(C#N)C2C | false | CCC1CC2C(C)C(CC)C2C1C | c1cc2n(c1)CC2 | 192.649 | 52.598 | 2.96628 | 2 | 0 | 22 | 28.72 |
CN=C(C)N=C1NC(=S)NCC1O | CN=C(C)N=C1NC(=S)NCC1O | true | CCC(C)CC1CC(C)CCC1C | N=C1CCNC(=S)N1 | 200.267 | 56.2112 | -0.7283 | 3 | 3 | 25 | 69.01 |
CC(N1C2CC1C=C2)C1=CSN=N1 | CC(c1csnn1)N1C2C=CC1C2 | false | CC(C1CCCC1)C1C2CCC1C2 | C1=CC2CC1N2Cc1csnn1 | 193.275 | 51.496 | 1.6118 | 4 | 0 | 24 | 29.02 |
O=S1(=O)NC2CCC11OC=CC1=C2 | O=S1(=O)NC2C=C3C=COC31CC2 | false | CC1(C)CC2CCC13CCCC3C2 | O=S1(=O)NC2C=C3C=COC31CC2 | 199.231 | 46.1165 | 0.2484 | 3 | 1 | 22 | 55.4 |
N=C1NOC2C3C2S(=O)(=O)C2C1N32 | N=C1NOC2C3C2S(=O)(=O)C2C1N32 | true | CC1CCC2C3C4C1C4C(C)(C)C23 | N=C1NOC2C3C2S(=O)(=O)C2C1N32 | 201.207 | 41.6462 | -1.94343 | 5 | 2 | 20 | 82.26 |
CC1=C(Cl)C(=NN1)N1CC(CN)C1 | Cc1[nH]nc(N2CC(CN)C2)c1Cl | false | CCC1CC(C2CCC(C)C2C)C1 | c1cc(N2CCC2)n[nH]1 | 200.673 | 53.0921 | 0.76642 | 3 | 2 | 26 | 57.94 |
CC(=C)C1=C(SC=C1N)C(N)CO | C=C(C)c1c(N)csc1C(N)CO | false | CCC(C)C1CCC(C)C1C(C)C | c1ccsc1 | 198.291 | 57.4536 | 1.3555 | 4 | 3 | 27 | 72.27 |
CCON1CC(C(=C)C#N)S1(=O)=O | C=C(C#N)C1CN(OCC)S1(=O)=O | false | CCCC1CC(C(C)CC)C1(C)C | O=S1(=O)CCN1 | 202.235 | 45.7928 | 0.03168 | 4 | 0 | 23 | 70.4 |
COCC(NNC(=S)N(C)O)C=C | C=CC(COC)NNC(=S)N(C)O | false | CCCC(CC)CCC(C)C(C)C | 205.283 | 54.2799 | -0.1125 | 4 | 3 | 28 | 56.76 | |
NCC1=CC=C(COC(=O)C#C)S1 | C#CC(=O)OCc1ccc(CN)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 195.243 | 50.8394 | 0.8832 | 4 | 1 | 22 | 52.32 |
CN(O)C(C)=NC(C)=CS(O)(=O)=O | CC(=CS(=O)(=O)O)N=C(C)N(C)O | false | CC(CC(C)C(C)C)CC(C)(C)C | 208.239 | 47.9641 | 0.4749 | 4 | 2 | 25 | 90.2 | |
CCN(C)N=CC1=CC(Cl)=C(C)O1 | CCN(C)N=Cc1cc(Cl)c(C)o1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccoc1 | 200.669 | 54.353 | 2.52702 | 3 | 0 | 26 | 28.74 |
CN1N(O)C(SC1=N)=NC1CCC1 | Cn1c(=N)sc(=NC2CCC2)n1O | false | CC1CC(CC2CCC2)C(C)C1C | N=c1[nH][nH]c(=NC2CCC2)s1 | 200.267 | 47.5212 | 0.05807 | 6 | 2 | 25 | 66.3 |
CC1=CC=C2C1CS(=O)(=O)N2N=C | C=NN1C2=CC=C(C)C2CS1(=O)=O | false | CCC1C2CCC(C)C2CC1(C)C | O=S1(=O)CC2C=CC=C2N1 | 198.247 | 50.5048 | 0.7074 | 3 | 0 | 23 | 49.74 |
O=CNC=CC1=CSN=C1C1CC1 | O=CNC=Cc1csnc1C1CC1 | false | CCCCCC1CCCC1C1CC1 | c1cc(C2CC2)ns1 | 194.259 | 52.3227 | 1.7372 | 3 | 1 | 23 | 41.99 |
C=C1OC=COC11C=COS1(=O)=O | C=C1OC=COC12C=COS2(=O)=O | false | CC1CCCCC12CCCC2(C)C | C=C1OC=COC12C=COS2(=O)=O | 202.187 | 42.3258 | 0.5881 | 5 | 0 | 19 | 61.83 |
CCOCC(CC)N(N=C)C(N)=S | C=NN(C(N)=S)C(CC)COCC | false | CCCCC(CC)C(CC)C(C)C | 203.311 | 58.7454 | 0.9627 | 3 | 1 | 30 | 50.85 | |
OCC(=O)C12CNC1S(=O)(=O)CN2 | O=C(CO)C12CNC1S(=O)(=O)CN2 | false | CCC(C)C12CCC1C(C)(C)CC2 | O=S1(=O)CNC2CNC21 | 206.223 | 43.537 | -2.8086 | 6 | 3 | 23 | 95.5 |
CC1=CC=CN1C(=S)NC(=S)NO | Cc1cccn1C(=S)NC(=S)NO | false | CCC(C)CC(C)C1CCCC1C | c1cc[nH]c1 | 215.303 | 57.8209 | 0.78282 | 4 | 3 | 22 | 49.22 |
NC(=N)C1ONC=CC2=C1SN=C2 | N=C(N)C1ONC=Cc2cnsc21 | false | CC(C)C1CCCCC2CCCC21 | C1=Cc2cnsc2CON1 | 196.235 | 50.0238 | 0.62567 | 5 | 3 | 21 | 84.02 |
N=CN(OC1CCCS1(=O)=O)C=O | N=CN(C=O)OC1CCCS1(=O)=O | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CCCC1 | 206.223 | 44.5805 | -0.48183 | 5 | 1 | 23 | 87.53 |
CCC1=CSC2=C1C=C(CN)CN2 | CCc1csc2c1C=C(CN)CN2 | false | CCC1CCC2CCC(CC)C2C1 | C1=Cc2ccsc2NC1 | 194.303 | 59.2181 | 2.0781 | 3 | 2 | 27 | 38.05 |
CC(=NO)S(=O)(=O)C1=NOC(C)=C1 | CC(=NO)S(=O)(=O)c1cc(C)on1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | c1cnoc1 | 204.207 | 43.3213 | 0.56432 | 6 | 1 | 21 | 92.76 |
CN=C1SNC=C1CCN(O)C=N | CN=c1s[nH]cc1CCN(O)C=N | false | CCC(C)CCC1CCCC1CC | N=c1cc[nH]s1 | 200.267 | 51.1369 | 0.44747 | 4 | 3 | 25 | 75.47 |
CN1C2CCCNN=C2OS1(=O)=O | CN1C2CCCNN=C2OS1(=O)=O | true | CC1C2CCCCCC2CC1(C)C | O=S1(=O)NC2CCCNN=C2O1 | 205.239 | 46.2275 | -0.7413 | 5 | 1 | 24 | 71 |
CC(CNC(N)=S)(OCCO)C=C | C=CC(C)(CNC(N)=S)OCCO | false | CCCCC(C)(CC)CCC(C)C | 204.295 | 56.4279 | -0.2268 | 3 | 3 | 29 | 67.51 | |
CNC1C=CC=C1NS(=O)(=O)C#C | C#CS(=O)(=O)NC1=CC=CC1NC | false | CCC1CCCC1CC(C)(C)CC | C1=CCC=C1 | 198.247 | 50.9592 | -0.4618 | 3 | 2 | 23 | 58.2 |
NNC(=O)C(OCS(N)(=O)=O)C=C | C=CC(OCS(N)(=O)=O)C(=O)NN | false | CCC(C)C(CC)CCC(C)(C)C | 209.227 | 45.3743 | -2.2065 | 5 | 3 | 24 | 124.51 | |
CCN1CCC2=C(Cl)C=NN2C1=O | CCN1CCc2c(Cl)cnn2C1=O | false | CCC1CCC2C(C)CCC2C1C | O=C1NCCc2ccnn21 | 199.641 | 48.982 | 1.3826 | 3 | 0 | 23 | 38.13 |
CC(C#N)N1SC=C2C=CCN=C12 | CC(C#N)N1SC=C2C=CCN=C21 | false | CCC(C)C1CCC2CCCCC21 | C1=CC2=CSNC2=NC1 | 191.259 | 54.03 | 1.71448 | 4 | 0 | 22 | 39.39 |
CN1CC2=C3CCNC(=S)N3N=C12 | CN1Cc2c1nn1c2CCNC1=S | false | CC1CCCC2C1CC1C(C)CC12 | S=C1NCCc2c3c(nn21)NC3 | 194.263 | 54.0367 | 0.1116 | 4 | 1 | 23 | 33.09 |
CCC1C2C(O)C2CC2=CSN=C12 | CCC1c2nscc2CC2C(O)C12 | false | CCC1C2CCCC2CC2C(C)C21 | c1snc2c1CC1CC1C2 | 195.287 | 51.8368 | 1.7997 | 3 | 1 | 26 | 33.12 |
CC1NC2=C(N=CS2)C(O)CC=C1 | CC1C=CCC(O)c2ncsc2N1 | false | CC1CCCC(C)C2CCCC2C1 | C1=CCNc2scnc2CC1 | 196.275 | 53.9155 | 1.9368 | 4 | 2 | 25 | 45.15 |
CC(O)C(=CNN)C1=C(C)SC=C1 | Cc1sccc1C(=CNN)C(C)O | false | CCCC(C(C)C)C1CCCC1C | c1ccsc1 | 198.291 | 56.0369 | 1.24152 | 4 | 3 | 27 | 58.28 |
O=S(=O)(C1CN1)C1=C2CCC2=NS1 | O=S(=O)(c1snc2c1CC2)C1CN1 | false | CC(C)(C1CC1)C1CCC2CCC21 | O=S(=O)(c1snc2c1CC2)C1CN1 | 216.287 | 48.4985 | -0.0553 | 5 | 1 | 21 | 68.97 |
CC1=C2COCC(=O)C(O)C2=CS1 | Cc1scc2c1COCC(=O)C2O | false | CC1CCCC2C(C)CCC2C1C | O=C1COCc2cscc2C1 | 198.243 | 48.6788 | 1.18922 | 4 | 1 | 23 | 46.53 |
C=C1CS(=O)(=O)C2N3CC4CC4C123 | C=C1CS(=O)(=O)C2N3CC4CC4C123 | true | CC1CC(C)(C)C2C3CC4CC4C132 | C=C1CS(=O)(=O)C2N3CC4CC4C123 | 197.259 | 47.7488 | 0.0012 | 3 | 0 | 24 | 37.15 |
C#CC1NC1CON=C1ON=CS1 | C#CC1NC1CON=c1oncs1 | false | CCC1CC1CCCC1CCCC1 | c1noc(=NOCC2CN2)s1 | 197.219 | 45.4397 | -0.458 | 6 | 1 | 20 | 69.56 |
CN(N(C=CC=C)C(N)=O)C(N)=S | C=CC=CN(C(N)=O)N(C)C(N)=S | false | CCCCC(C(C)C)C(C)C(C)C | 200.267 | 55.3078 | 0.1572 | 2 | 2 | 25 | 75.59 | |
CC(=O)C1=NN(CCC#N)C(=N)S1 | CC(=O)c1nn(CCC#N)c(=N)s1 | false | CCCCC1CC(C(C)C)CC1C | N=c1[nH]ncs1 | 196.235 | 46.1932 | 0.54035 | 6 | 1 | 21 | 82.53 |
CC1=C(CC#CCN)SC=C1CO | Cc1c(CO)csc1CC#CCN | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 195.287 | 55.5132 | 1.05342 | 3 | 2 | 26 | 46.25 |
CC(O)C(C(C)O)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(C(C)O)C(C)O | false | CCCC(C)(C)C(C(C)C)C(C)C | 210.255 | 48.7541 | -1.3484 | 5 | 3 | 27 | 98.99 | |
OC1CC2N=C3N(NC=C3Cl)OC12 | OC1CC2N=C3C(Cl)=CNN3OC12 | false | CC1CCC2CC3C(C)CC3CC12 | C1=CC2=NC3CCC3ON2N1 | 201.613 | 45.6305 | -0.2677 | 5 | 2 | 21 | 57.09 |
CN(C)C1C=NNS(=O)(=O)CC1N | CN(C)C1C=NNS(=O)(=O)CC1N | true | CC(C)C1CCCC(C)(C)CC1C | O=S1(=O)CCCC=NN1 | 206.271 | 50.8649 | -1.8373 | 5 | 2 | 27 | 87.79 |
CC1=CC(OC2CC(=O)NO2)=NS1 | Cc1cc(OC2CC(=O)NO2)ns1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=C1CC(Oc2ccsn2)ON1 | 200.219 | 45.1117 | 0.60792 | 5 | 1 | 21 | 60.45 |
N=C1NCCCN1C1=COC(=O)S1 | N=C1NCCCN1c1coc(=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | N=C1NCCCN1c1coc(=O)s1 | 199.235 | 50.5474 | 0.43577 | 4 | 2 | 22 | 69.33 |
CC1C(=O)C(=C)C2=C1SC=C2CO | C=C1C(=O)C(C)c2scc(CO)c21 | false | CCC1CCC2C(C)C(C)C(C)C12 | C=C1C(=O)Cc2sccc21 | 194.255 | 52.6978 | 1.9398 | 3 | 1 | 23 | 37.3 |
CC(=O)S(=O)(=O)CC12CC(C1)CC2 | CC(=O)S(=O)(=O)CC12CCC(C1)C2 | false | CC(C)C(C)(C)CC12CCC(C1)C2 | C1CC2CC1C2 | 202.275 | 48.8588 | 1.1379 | 3 | 0 | 27 | 51.21 |
CC1=NOC2=C1OC1=C2SC=C1N | Cc1noc2c1oc1c(N)csc12 | false | CC1CCC2C1CC1C(C)CCC12 | c1cc2oc3cnoc3c2s1 | 194.215 | 50.8074 | 2.52612 | 5 | 1 | 19 | 65.19 |
COC1C(O)C1(C=C)S(=O)(=O)C=O | C=CC1(S(=O)(=O)C=O)C(O)C1OC | false | CCC1C(C)C1(CC)C(C)(C)CC | C1CC1 | 206.219 | 45.4021 | -1.0943 | 5 | 1 | 23 | 80.67 |
CC(C)CC1=NSC(=C1)C(C)CO | CC(C)Cc1cc(C(C)CO)sn1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1cnsc1 | 199.319 | 56.1568 | 2.4374 | 3 | 1 | 30 | 33.12 |
CC1=C2NC(=CC2=CS1)C1CNC1 | Cc1scc2cc(C3CNC3)[nH]c12 | false | CC1CCC2CC(C3CCC3)CC12 | c1scc2[nH]c(C3CNC3)cc12 | 192.287 | 56.5234 | 2.22462 | 2 | 2 | 25 | 27.82 |
COC1=CC(C)CC2=C1SN=C2N | COC1=CC(C)Cc2c(N)nsc21 | false | CCC1CC(C)CC2C(C)CCC12 | C1=Cc2sncc2CC1 | 196.275 | 54.3804 | 1.9048 | 4 | 1 | 25 | 48.14 |
CC1=C(COC(=C)CO1)S(C)(=O)=O | C=C1COC(C)=C(S(C)(=O)=O)CO1 | false | CC1CCC(C)C(C(C)(C)C)CC1 | C=C1COC=CCO1 | 204.247 | 48.5878 | 0.823 | 4 | 0 | 25 | 52.6 |
ON=CC1NCC=C2NC(=S)NC12 | ON=CC1NCC=C2NC(=S)NC21 | false | CCCC1CCCC2CC(C)CC12 | S=C1NC2=CCNCC2N1 | 198.251 | 52.8096 | -0.8516 | 4 | 4 | 23 | 68.68 |
COC12COS(=O)(=O)C(C1C)C2=O | COC12COS(=O)(=O)C(C1=O)C2C | false | CCC12CCC(C)(C)C(C1C)C2C | O=C1C2COS(=O)(=O)C1C2 | 206.219 | 42.5708 | -0.681 | 5 | 0 | 23 | 69.67 |
CC(C)C1=CSN(C=NO)C1=NN | CC(C)c1csn(C=NO)c1=NN | false | CCCC1CCC(C(C)C)C1CC | N=c1ccs[nH]1 | 200.267 | 51.8249 | 0.713 | 6 | 2 | 25 | 75.9 |
CCC1=C(SC(N)=C1)S(=O)(=O)C#N | CCc1cc(N)sc1S(=O)(=O)C#N | false | CCC1CC(C)CC1C(C)(C)CC | c1ccsc1 | 216.287 | 50.9082 | 1.14748 | 5 | 1 | 21 | 83.95 |
CC=C1C2=CC=CC2(C)NS1(=O)=O | CC=C1C2=CC=CC2(C)NS1(=O)=O | true | CCC1C2CCCC2(C)CC1(C)C | C=C1C2=CC=CC2NS1(=O)=O | 197.259 | 51.4405 | 1.0781 | 2 | 1 | 24 | 46.17 |
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